LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.63909 3.63909 3.63909 Created orthogonal box = (0 0 0) to (4.45695 2.57322 121.86) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9426 5.14644 6.30308 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 1 1 26 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) = 4.409 | 4.409 | 4.409 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -379.83007 -379.83007 -276.51391 -1671.0104 -1671.0104 2512.479 -379.83007 0 100 -379.97553 -379.97553 236.35831 69.835765 69.835765 569.4034 -379.97553 0 200 -379.98341 -379.98341 -155.69525 -234.96354 -234.96354 2.8413238 -379.98341 0 300 -379.98619 -379.98619 -104.04968 -165.30396 -165.30396 18.458874 -379.98619 0 400 -379.98994 -379.98994 432.38403 113.12243 288.00744 896.02221 -379.98994 0 500 -379.9913 -379.9913 30.205504 16.700138 13.586884 60.329489 -379.9913 0 600 -380.40993 -380.40993 -791.17548 520.57016 -1281.608 -1612.4887 -380.40993 0 700 -380.73477 -380.73477 239.7732 225.90205 -207.46483 700.8824 -380.73477 0 800 -380.77142 -380.77142 -196.59951 -547.55384 -209.92139 167.67669 -380.77142 0 900 -380.79109 -380.79109 -375.43273 -255.78159 -457.51755 -412.99905 -380.79109 0 1000 -380.8089 -380.8089 109.50208 302.86187 147.01615 -121.37178 -380.8089 0 1100 -380.81236 -380.81236 160.47105 138.69162 117.88759 224.83393 -380.81236 0 1200 -380.81474 -380.81474 152.6598 122.21305 184.0648 151.70155 -380.81474 0 1300 -380.82088 -380.82088 -29.415997 -79.113226 -127.97264 118.83787 -380.82088 0 1400 -380.82203 -380.82203 98.27651 140.32081 138.82729 15.681428 -380.82203 0 1500 -380.82225 -380.82225 -41.298412 -38.230479 -54.872848 -30.791908 -380.82225 0 1600 -380.82236 -380.82236 -34.210367 -29.402061 -38.373693 -34.855346 -380.82236 0 1700 -380.8224 -380.8224 1.8704473 9.4146521 -3.8749477 0.071637557 -380.8224 0 1800 -380.82241 -380.82241 3.0710212 1.4518756 2.6503723 5.1108157 -380.82241 0 1900 -380.82241 -380.82241 2.6917435 4.4636086 6.0710965 -2.4594745 -380.82241 0 2000 -380.82242 -380.82242 1.8502738 2.2702242 2.5682392 0.71235795 -380.82242 0 2100 -380.82242 -380.82242 -2.5265086 -1.741628 -1.6866232 -4.1512745 -380.82242 0 2200 -380.82242 -380.82242 0.010631391 0.22096953 0.22711143 -0.41618679 -380.82242 0 2300 -380.82242 -380.82242 -2.6525435 -2.4211839 -2.5354542 -3.0009922 -380.82242 0 2400 -380.82242 -380.82242 -1.8535776 -1.0741934 -0.95430706 -3.5322322 -380.82242 0 2500 -380.82242 -380.82242 0.049185063 -0.07350419 0.19554796 0.025511419 -380.82242 0 2600 -380.82242 -380.82242 0.10294689 0.0086009249 0.16280736 0.13743237 -380.82242 0 2700 -380.82242 -380.82242 0.14596938 0.065368684 0.25965037 0.11288908 -380.82242 0 2800 -380.82242 -380.82242 -0.069978031 -0.12216882 -0.032940093 -0.054825175 -380.82242 0 2900 -380.82242 -380.82242 -0.012197787 -0.02441441 0.058309315 -0.070488266 -380.82242 0 3000 -380.82242 -380.82242 -0.022811137 -0.027170599 -0.010461943 -0.030800869 -380.82242 0 3100 -380.82242 -380.82242 0.00089672211 0.0060273551 -0.0066865152 0.0033493263 -380.82242 0 3200 -380.82242 -380.82242 0.00044925997 0.0013191417 0.00086157605 -0.00083293788 -380.82242 0 3300 -380.82242 -380.82242 0.00053931909 -6.9414947e-05 0.00083623081 0.00085114142 -380.82242 0 3400 -380.82242 -380.82242 0.00012898547 -8.472782e-05 0.00029372737 0.00017795687 -380.82242 0 3500 -380.82242 -380.82242 3.0121804e-06 -1.4604391e-05 -7.3375827e-06 3.0978515e-05 -380.82242 0 3600 -380.82242 -380.82242 -2.5678085e-07 -5.9304496e-07 5.223269e-09 -1.8252087e-07 -380.82242 0 3700 -380.82242 -380.82242 -5.8062677e-09 5.0089981e-08 -4.2073909e-08 -2.5434875e-08 -380.82242 0 3800 -380.82242 -380.82242 -3.5282289e-07 7.8404873e-08 -6.8944365e-07 -4.4742989e-07 -380.82242 0 3900 -380.82242 -380.82242 1.7715058e-08 2.7691343e-08 1.481763e-08 1.06362e-08 -380.82242 0 4000 -380.82242 -380.82242 -3.4588079e-09 1.0302775e-08 -2.207146e-09 -1.8472052e-08 -380.82242 0 4100 -380.82242 -380.82242 2.6393451e-09 -6.9386563e-10 4.3352282e-09 4.2766728e-09 -380.82242 0 4136 -380.82242 -380.82242 -3.7327145e-09 -2.3089299e-09 -6.2434143e-09 -2.6457993e-09 -380.82242 0 Loop time of 12.0731 on 1 procs for 4136 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 = -379.830073622 -380.822418588 -380.822418588 Force two-norm initial, final = 3.17839 6.47485e-12 Force max component initial, final = 2.19163 5.46313e-12 Final line search alpha, max atom move = 1 5.46313e-12 Iterations, force evaluations = 4136 8268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.212 | 9.212 | 9.212 | 0.0 | 76.30 Neigh | 1.6854 | 1.6854 | 1.6854 | 0.0 | 13.96 Comm | 0.33845 | 0.33845 | 0.33845 | 0.0 | 2.80 Output | 0.00099277 | 0.00099277 | 0.00099277 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.8362 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5928 ave 5928 max 5928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36174 ave 36174 max 36174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36174 Ave neighs/atom = 311.845 Neighbor list builds = 1556 Dangerous builds = 1112 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 : 4136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4136 -380.76278 -380.76278 8.740678 -3712.4479 3523.1325 215.53741 -380.76278 0 4200 -380.78435 -380.78435 8.7488122 14.010565 -18.196525 30.432396 -380.78435 0 4300 -380.78501 -380.78501 -11.681977 -39.643292 -8.0545654 12.651927 -380.78501 0 4400 -380.78522 -380.78522 15.599536 19.520024 15.070252 12.208332 -380.78522 0 4500 -380.78532 -380.78532 -0.70414541 -16.999607 2.0576653 12.829506 -380.78532 0 4600 -380.78537 -380.78537 -7.7970537 11.995565 -43.074236 7.6875093 -380.78537 0 4700 -380.78541 -380.78541 -10.776336 15.700049 -13.650445 -34.378613 -380.78541 0 4800 -380.7855 -380.7855 4.1428557 3.5549796 5.1063866 3.7672008 -380.7855 0 4900 -380.78551 -380.78551 1.9701051 -0.56932215 1.9018295 4.5778081 -380.78551 0 5000 -380.78553 -380.78553 -1.8546607 -3.7811828 -2.1047526 0.32195318 -380.78553 0 5100 -380.78553 -380.78553 4.5027419 3.7000005 6.7141396 3.0940855 -380.78553 0 5200 -380.78554 -380.78554 0.98911518 1.0760937 0.51040634 1.3808455 -380.78554 0 5300 -380.78554 -380.78554 2.955864 5.5588049 1.6971997 1.6115872 -380.78554 0 5400 -380.78554 -380.78554 0.021402435 0.1382842 0.047864007 -0.1219409 -380.78554 0 5500 -380.78554 -380.78554 0.019225355 -0.12817976 0.26788998 -0.082034153 -380.78554 0 5600 -380.78554 -380.78554 0.035162118 0.11671029 0.069252675 -0.080476611 -380.78554 0 5700 -380.78554 -380.78554 0.03931152 0.046675747 0.029747941 0.04151087 -380.78554 0 5800 -380.78554 -380.78554 -0.0049233484 0.01137864 0.0037100328 -0.029858718 -380.78554 0 5900 -380.78554 -380.78554 -0.00041958828 -0.0010960504 -0.00120674 0.0010440256 -380.78554 0 6000 -380.78554 -380.78554 -0.00133119 -0.00073868245 -0.0019020149 -0.0013528728 -380.78554 0 6100 -380.78554 -380.78554 -1.2136945e-05 -1.4683468e-05 -2.3474903e-05 1.7475371e-06 -380.78554 0 6200 -380.78554 -380.78554 5.9210054e-06 3.9775728e-05 -3.8209302e-05 1.619659e-05 -380.78554 0 6300 -380.78554 -380.78554 1.3165491e-05 1.61554e-05 9.7817655e-06 1.3559308e-05 -380.78554 0 6400 -380.78554 -380.78554 9.7947301e-08 -1.9188702e-07 2.3787097e-07 2.4785795e-07 -380.78554 0 6500 -380.78554 -380.78554 5.5938141e-09 -4.5110053e-10 -1.3201523e-09 1.8552695e-08 -380.78554 0 6600 -380.78554 -380.78554 -1.7749537e-09 3.0733118e-08 -2.6148065e-08 -9.9099142e-09 -380.78554 0 6700 -380.78554 -380.78554 8.7868285e-09 -6.4951429e-09 1.7813275e-08 1.5042354e-08 -380.78554 0 6716 -380.78554 -380.78554 3.3519254e-10 3.067074e-08 -3.0501838e-08 8.3667527e-10 -380.78554 0 Loop time of 5.79928 on 1 procs for 2580 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 = -380.762779825 -380.785537281 -380.785537281 Force two-norm initial, final = 4.47461 3.80692e-11 Force max component initial, final = 3.23942 2.68393e-11 Final line search alpha, max atom move = 1 2.68393e-11 Iterations, force evaluations = 2580 5160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9576 | 4.9576 | 4.9576 | 0.0 | 85.49 Neigh | 0.30048 | 0.30048 | 0.30048 | 0.0 | 5.18 Comm | 0.12465 | 0.12465 | 0.12465 | 0.0 | 2.15 Output | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4159 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 340 Dangerous builds = 183 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6716 -380.78554 -380.78554 3.4262446e-10 3.0663741e-08 -3.0512205e-08 8.7633706e-10 -380.78554 0 6800 -380.78554 -380.78554 2.8752991e-09 2.7052861e-09 3.2915873e-09 2.6290239e-09 -380.78554 0 6824 -380.78554 -380.78554 9.4978234e-10 1.2356834e-09 3.4537687e-10 1.2682868e-09 -380.78554 0 Loop time of 0.188467 on 1 procs for 108 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.785537281 -380.785537281 -380.785537281 Force two-norm initial, final = 3.79586e-11 2.09935e-12 Force max component initial, final = 2.67534e-11 1.10655e-12 Final line search alpha, max atom move = 1 1.10655e-12 Iterations, force evaluations = 108 216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17088 | 0.17088 | 0.17088 | 0.0 | 90.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0041728 | 0.0041728 | 0.0041728 | 0.0 | 2.21 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.01 Modify | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.06 Other | | 0.01328 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6824 -380.77311 -380.77311 94.059149 -289.08413 481.96557 89.296002 -380.77311 0 6900 -380.77324 -380.77324 -0.1934783 2.1883687 -3.354099 0.58529543 -380.77324 0 7000 -380.77325 -380.77325 -1.7925734 -2.641991 -1.0893072 -1.6464219 -380.77325 0 7100 -380.77325 -380.77325 0.96960149 1.0801857 1.1536479 0.67497088 -380.77325 0 7173 -380.77325 -380.77325 -0.013619097 -0.0090511896 -0.0079245282 -0.023881574 -380.77325 0 Loop time of 0.856786 on 1 procs for 349 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 = -380.773107239 -380.773245473 -380.773245473 Force two-norm initial, final = 0.496729 3.05968e-05 Force max component initial, final = 0.420504 2.08371e-05 Final line search alpha, max atom move = 1 2.08371e-05 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73708 | 0.73708 | 0.73708 | 0.0 | 86.03 Neigh | 0.048368 | 0.048368 | 0.048368 | 0.0 | 5.65 Comm | 0.027072 | 0.027072 | 0.027072 | 0.0 | 3.16 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.05 Other | | 0.04375 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 7173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7173 -380.73779 -380.73779 267.7559 -21.285544 561.56333 262.98992 -380.73779 0 7200 -380.73801 -380.73801 23.57068 43.265967 2.3467862 25.099286 -380.73801 0 7300 -380.73803 -380.73803 -0.73397041 -4.0233933 -5.4680229 7.289505 -380.73803 0 7400 -380.73803 -380.73803 -0.1919673 -1.7213683 -0.88050061 2.025967 -380.73803 0 7500 -380.73803 -380.73803 -0.060400236 -0.055939229 0.035983256 -0.16124473 -380.73803 0 7600 -380.73803 -380.73803 0.013375272 0.0055481161 0.013465616 0.021112085 -380.73803 0 7700 -380.73803 -380.73803 5.2096993e-06 3.7270433e-05 4.8181736e-05 -6.9823071e-05 -380.73803 0 7800 -380.73803 -380.73803 1.7154619e-06 2.6255272e-06 -3.4799301e-07 2.8688515e-06 -380.73803 0 7900 -380.73803 -380.73803 6.6471105e-08 6.7681822e-08 3.853618e-08 9.3195312e-08 -380.73803 0 7999 -380.73803 -380.73803 2.7560783e-09 3.6362179e-09 -9.9441091e-10 5.6264279e-09 -380.73803 0 Loop time of 1.89351 on 1 procs for 826 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 = -380.737794091 -380.738032494 -380.738032494 Force two-norm initial, final = 0.542514 8.32347e-12 Force max component initial, final = 0.489984 4.9099e-12 Final line search alpha, max atom move = 1 4.9099e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7075 | 1.7075 | 1.7075 | 0.0 | 90.17 Neigh | 0.026815 | 0.026815 | 0.026815 | 0.0 | 1.42 Comm | 0.033581 | 0.033581 | 0.033581 | 0.0 | 1.77 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.00095248 | 0.00095248 | 0.00095248 | 0.0 | 0.05 Other | | 0.1245 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 37 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 : 7999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7999 -380.68425 -380.68425 389.39382 155.44829 583.06187 429.6713 -380.68425 0 8000 -380.68431 -380.68431 -71.139293 -220.29503 60.60271 -53.725556 -380.68431 0 8100 -380.68481 -380.68481 -20.399773 -12.721904 -31.848653 -16.628761 -380.68481 0 8200 -380.68482 -380.68482 3.4122435 5.539689 5.3717272 -0.67468579 -380.68482 0 8300 -380.68482 -380.68482 0.11442084 0.33548135 -0.18312937 0.19091055 -380.68482 0 8400 -380.68482 -380.68482 0.00010150717 0.0023588937 0.00061236553 -0.0026667377 -380.68482 0 8500 -380.68482 -380.68482 1.2950601e-05 1.1728811e-05 1.5682367e-05 1.1440626e-05 -380.68482 0 8600 -380.68482 -380.68482 -1.4392255e-07 -2.0406394e-07 -1.1691563e-07 -1.1078809e-07 -380.68482 0 8658 -380.68482 -380.68482 -6.6725395e-09 -4.6254292e-08 2.4911371e-08 1.3253018e-09 -380.68482 0 Loop time of 1.52266 on 1 procs for 659 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 = -380.684247654 -380.68481792 -380.68481792 Force two-norm initial, final = 0.649956 4.67923e-11 Force max component initial, final = 0.508839 4.03804e-11 Final line search alpha, max atom move = 1 4.03804e-11 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3642 | 1.3642 | 1.3642 | 0.0 | 89.60 Neigh | 0.040405 | 0.040405 | 0.040405 | 0.0 | 2.65 Comm | 0.028116 | 0.028116 | 0.028116 | 0.0 | 1.85 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.05 Other | | 0.08898 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 8658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8658 -380.62122 -380.62122 405.59078 125.05926 529.72807 561.985 -380.62122 0 8700 -380.62232 -380.62232 -33.536293 -38.254879 -19.078796 -43.275203 -380.62232 0 8800 -380.62237 -380.62237 7.5928649 6.4365557 7.7689385 8.5731005 -380.62237 0 8900 -380.62237 -380.62237 -1.1808152 -0.63917057 -2.4675858 -0.43568921 -380.62237 0 9000 -380.62237 -380.62237 1.6908945 2.2195949 1.3927502 1.4603382 -380.62237 0 9100 -380.62237 -380.62237 0.002198735 0.06021577 -0.015192245 -0.03842732 -380.62237 0 9200 -380.62237 -380.62237 4.9050959e-05 -0.001236737 0.0082464145 -0.0068625246 -380.62237 0 9280 -380.62237 -380.62237 -0.001011896 -0.000688274 -0.0017435329 -0.00060388097 -380.62237 0 Loop time of 1.46567 on 1 procs for 622 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 = -380.62122101 -380.622368935 -380.622368935 Force two-norm initial, final = 0.690553 1.73206e-06 Force max component initial, final = 0.49058 1.5222e-06 Final line search alpha, max atom move = 1 1.5222e-06 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2229 | 1.2229 | 1.2229 | 0.0 | 83.44 Neigh | 0.095416 | 0.095416 | 0.095416 | 0.0 | 6.51 Comm | 0.028042 | 0.028042 | 0.028042 | 0.0 | 1.91 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 0.05 Other | | 0.1184 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 Neighbor list builds = 88 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9280 -380.55676 -380.55676 223.3549 -271.12186 411.70848 529.47807 -380.55676 0 9300 -380.55777 -380.55777 123.30555 216.61641 69.978982 83.32125 -380.55777 0 9400 -380.55791 -380.55791 -7.0005229 -9.0795128 -6.2417867 -5.6802693 -380.55791 0 9500 -380.55791 -380.55791 -0.027298881 0.10342778 0.0099423199 -0.19526674 -380.55791 0 9524 -380.55791 -380.55791 0.024846297 0.019801403 0.023552346 0.031185143 -380.55791 0 Loop time of 0.463438 on 1 procs for 244 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.556761784 -380.557912566 -380.557912566 Force two-norm initial, final = 0.639303 4.23822e-05 Force max component initial, final = 0.462342 2.72286e-05 Final line search alpha, max atom move = 1 2.72286e-05 Iterations, force evaluations = 244 488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39186 | 0.39186 | 0.39186 | 0.0 | 84.56 Neigh | 0.032007 | 0.032007 | 0.032007 | 0.0 | 6.91 Comm | 0.011223 | 0.011223 | 0.011223 | 0.0 | 2.42 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.02 Modify | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.06 Other | | 0.02801 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36070 ave 36070 max 36070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36070 Ave neighs/atom = 310.948 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 : 9524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9524 -380.49486 -380.49486 57.437163 -548.24898 290.83241 429.72806 -380.49486 0 9600 -380.4957 -380.4957 -1.3494435 3.7975236 0.32768824 -8.1735425 -380.4957 0 9700 -380.49571 -380.49571 -0.87226562 0.22822007 0.047106908 -2.8921239 -380.49571 0 9800 -380.49571 -380.49571 -0.23592084 -0.21689317 -0.019427463 -0.47144189 -380.49571 0 9900 -380.49571 -380.49571 0.19251578 0.29632026 -0.35736004 0.63858713 -380.49571 0 10000 -380.49571 -380.49571 -0.046060613 -0.04271958 -0.042317627 -0.053144631 -380.49571 0 10100 -380.49571 -380.49571 -0.00039312624 -0.0002108506 -0.00073532359 -0.00023320451 -380.49571 0 10200 -380.49571 -380.49571 -5.6839721e-05 -7.2471892e-05 -3.0571747e-05 -6.7475524e-05 -380.49571 0 10300 -380.49571 -380.49571 1.1262924e-08 -6.3207574e-08 1.2093936e-07 -2.394301e-08 -380.49571 0 10391 -380.49571 -380.49571 -1.2864255e-08 -1.3302886e-08 -2.7581359e-08 2.2914794e-09 -380.49571 0 Loop time of 2.01139 on 1 procs for 867 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 = -380.494863765 -380.495709133 -380.495709133 Force two-norm initial, final = 0.663634 2.70046e-11 Force max component initial, final = 0.47882 2.40859e-11 Final line search alpha, max atom move = 1 2.40859e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7721 | 1.7721 | 1.7721 | 0.0 | 88.10 Neigh | 0.039998 | 0.039998 | 0.039998 | 0.0 | 1.99 Comm | 0.052134 | 0.052134 | 0.052134 | 0.0 | 2.59 Output | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.01 Modify | 0.0010316 | 0.0010316 | 0.0010316 | 0.0 | 0.05 Other | | 0.1459 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36006 ave 36006 max 36006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36006 Ave neighs/atom = 310.397 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 : 10391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10391 -380.44424 -380.44424 14.029889 -476.85687 183.41436 335.53218 -380.44424 0 10400 -380.44459 -380.44459 -61.383095 -6.9667618 -114.2265 -62.956021 -380.44459 0 10500 -380.44477 -380.44477 17.481506 17.50863 24.78859 10.147297 -380.44477 0 10600 -380.44477 -380.44477 -1.1647123 -1.5816936 0.72818466 -2.6406281 -380.44477 0 10700 -380.44477 -380.44477 0.0091248537 0.0080172102 0.010579884 0.0087774671 -380.44477 0 10800 -380.44477 -380.44477 0.00079380864 -0.0035216099 0.0023174981 0.0035855378 -380.44477 0 10900 -380.44477 -380.44477 4.0820739e-07 -4.017595e-06 4.4873609e-06 7.548563e-07 -380.44477 0 10906 -380.44477 -380.44477 8.6333457e-08 -2.0321084e-06 2.1860601e-06 1.0504875e-07 -380.44477 0 Loop time of 1.27393 on 1 procs for 515 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 = -380.444242397 -380.444771057 -380.444771057 Force two-norm initial, final = 0.536866 2.9346e-09 Force max component initial, final = 0.416502 1.90924e-09 Final line search alpha, max atom move = 1 1.90924e-09 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1342 | 1.1342 | 1.1342 | 0.0 | 89.04 Neigh | 0.043829 | 0.043829 | 0.043829 | 0.0 | 3.44 Comm | 0.024662 | 0.024662 | 0.024662 | 0.0 | 1.94 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.05 Other | | 0.07044 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35990 ave 35990 max 35990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35990 Ave neighs/atom = 310.259 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 : 10906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10906 -380.41466 -380.41466 5.595306 -263.61661 73.147989 207.25454 -380.41466 0 11000 -380.41486 -380.41486 -3.0208034 -1.8210987 -3.7665315 -3.47478 -380.41486 0 11100 -380.41486 -380.41486 0.47194742 2.5388388 -0.16677337 -0.95622319 -380.41486 0 11200 -380.41486 -380.41486 -0.27254415 -0.51567518 0.073240033 -0.37519731 -380.41486 0 11300 -380.41486 -380.41486 0.50447855 0.52933747 0.73335415 0.25074404 -380.41486 0 11400 -380.41486 -380.41486 0.38417013 0.97415739 0.029551803 0.1488012 -380.41486 0 11500 -380.41486 -380.41486 0.36949646 0.51371093 0.35524756 0.23953089 -380.41486 0 11600 -380.41486 -380.41486 0.13536208 0.041448627 0.10708672 0.2575509 -380.41486 0 11700 -380.41486 -380.41486 -0.0011011959 0.0038114929 -0.006611598 -0.0005034827 -380.41486 0 11800 -380.41486 -380.41486 -0.0009959037 -0.002223831 -0.0002551191 -0.00050876101 -380.41486 0 11900 -380.41486 -380.41486 -0.00021621542 -0.00026451057 -0.00011121645 -0.00027291925 -380.41486 0 12000 -380.41486 -380.41486 2.7446408e-06 3.9594595e-06 1.1577771e-06 3.1166858e-06 -380.41486 0 12009 -380.41486 -380.41486 -6.5986771e-08 -1.7299117e-07 7.9265706e-08 -1.0423484e-07 -380.41486 0 Loop time of 2.23346 on 1 procs for 1103 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 = -380.414664996 -380.414856732 -380.414856732 Force two-norm initial, final = 0.301471 3.04571e-10 Force max component initial, final = 0.230263 1.51132e-10 Final line search alpha, max atom move = 1 1.51132e-10 Iterations, force evaluations = 1103 2206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0032 | 2.0032 | 2.0032 | 0.0 | 89.69 Neigh | 0.031178 | 0.031178 | 0.031178 | 0.0 | 1.40 Comm | 0.048356 | 0.048356 | 0.048356 | 0.0 | 2.17 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.01 Modify | 0.0013347 | 0.0013347 | 0.0013347 | 0.0 | 0.06 Other | | 0.1491 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 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 : 12009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12009 -380.41151 -380.41151 -8.0402794 -17.25792 -40.889066 34.026147 -380.41151 0 12100 -380.41154 -380.41154 0.30144898 0.64741214 -1.9095976 2.1665324 -380.41154 0 12200 -380.41154 -380.41154 2.1983783 5.7988636 2.0837359 -1.2874647 -380.41154 0 12300 -380.41154 -380.41154 -2.5504885 -3.5251658 -3.0337634 -1.0925364 -380.41154 0 12400 -380.41154 -380.41154 -0.25141156 0.59873186 -0.21043003 -1.1425365 -380.41154 0 12500 -380.41154 -380.41154 -0.002073892 -0.010325228 0.0092229541 -0.0051194021 -380.41154 0 12600 -380.41154 -380.41154 -0.00015237291 -7.3817585e-05 -0.00012721329 -0.00025608787 -380.41154 0 12700 -380.41154 -380.41154 -4.4329145e-06 -1.7437882e-05 -7.2632598e-06 1.1402398e-05 -380.41154 0 12800 -380.41154 -380.41154 2.9578532e-07 4.2641574e-07 2.0654173e-07 2.5439848e-07 -380.41154 0 12870 -380.41154 -380.41154 -2.2644789e-08 -2.8658017e-08 -6.9075464e-09 -3.2368803e-08 -380.41154 0 Loop time of 1.82534 on 1 procs for 861 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 = -380.41150994 -380.411539628 -380.411539628 Force two-norm initial, final = 0.050855 4.00801e-11 Force max component initial, final = 0.0357167 2.82734e-11 Final line search alpha, max atom move = 1 2.82734e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.613 | 1.613 | 1.613 | 0.0 | 88.37 Neigh | 0.022582 | 0.022582 | 0.022582 | 0.0 | 1.24 Comm | 0.037777 | 0.037777 | 0.037777 | 0.0 | 2.07 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.0011218 | 0.0011218 | 0.0011218 | 0.0 | 0.06 Other | | 0.1507 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 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 : 12870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12870 -380.43425 -380.43425 -37.395583 217.66294 -157.72214 -172.12755 -380.43425 0 12900 -380.43444 -380.43444 0.71035484 4.7602539 0.81614737 -3.4453368 -380.43444 0 13000 -380.43446 -380.43446 -9.0081718 -8.3156445 -8.2701363 -10.438735 -380.43446 0 13100 -380.43446 -380.43446 -0.034944425 0.0037733176 0.0085996024 -0.1172062 -380.43446 0 13200 -380.43446 -380.43446 0.012313447 0.00069346242 -0.064068491 0.10031537 -380.43446 0 13300 -380.43446 -380.43446 6.3830233e-05 0.00011939954 1.9594065e-05 5.2497091e-05 -380.43446 0 13400 -380.43446 -380.43446 1.1321278e-07 1.4034011e-07 9.408802e-08 1.0521022e-07 -380.43446 0 13475 -380.43446 -380.43446 8.8712782e-08 5.290701e-08 -4.6089472e-08 2.5932081e-07 -380.43446 0 Loop time of 1.38838 on 1 procs for 605 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 = -380.434246692 -380.434461153 -380.434461153 Force two-norm initial, final = 0.281813 2.35388e-10 Force max component initial, final = 0.190128 2.2653e-10 Final line search alpha, max atom move = 1 2.2653e-10 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2486 | 1.2486 | 1.2486 | 0.0 | 89.93 Neigh | 0.01606 | 0.01606 | 0.01606 | 0.0 | 1.16 Comm | 0.026471 | 0.026471 | 0.026471 | 0.0 | 1.91 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.05 Other | | 0.09635 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 13475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13475 -380.4772 -380.4772 -93.08106 383.64452 -275.58526 -387.30244 -380.4772 0 13500 -380.47779 -380.47779 -23.247459 -61.039481 -11.284295 2.5813979 -380.47779 0 13600 -380.47789 -380.47789 -1.4553914 -2.5154495 -0.84395825 -1.0067664 -380.47789 0 13700 -380.47789 -380.47789 -1.0427242 -0.64711874 -1.1795048 -1.301549 -380.47789 0 13800 -380.47789 -380.47789 -0.091490417 -0.14455732 -0.086214239 -0.043699689 -380.47789 0 13900 -380.47789 -380.47789 -0.011196202 -0.043027927 -0.01246054 0.021899862 -380.47789 0 14000 -380.47789 -380.47789 -0.002391339 -0.0022970191 -0.0030783119 -0.001798686 -380.47789 0 14100 -380.47789 -380.47789 -8.065249e-06 -9.6369217e-06 -1.0504776e-05 -4.054049e-06 -380.47789 0 14200 -380.47789 -380.47789 3.0918329e-07 8.218156e-07 8.7652426e-07 -7.7078999e-07 -380.47789 0 14292 -380.47789 -380.47789 5.9208918e-09 6.8160575e-09 4.4648817e-09 6.4817363e-09 -380.47789 0 Loop time of 1.63196 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 = -380.477204662 -380.477892951 -380.477892951 Force two-norm initial, final = 0.538332 1.06868e-11 Force max component initial, final = 0.33829 5.95131e-12 Final line search alpha, max atom move = 1 5.95131e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4305 | 1.4305 | 1.4305 | 0.0 | 87.66 Neigh | 0.048277 | 0.048277 | 0.048277 | 0.0 | 2.96 Comm | 0.038033 | 0.038033 | 0.038033 | 0.0 | 2.33 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.00098586 | 0.00098586 | 0.00098586 | 0.0 | 0.06 Other | | 0.1139 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14292 -380.53245 -380.53245 -229.21428 315.78692 -402.21334 -601.21644 -380.53245 0 14300 -380.53328 -380.53328 -50.537802 -132.82102 20.530071 -39.322462 -380.53328 0 14400 -380.53375 -380.53375 0.89175471 3.276007 0.13605692 -0.73679981 -380.53375 0 14500 -380.53375 -380.53375 2.1923107 1.1513418 3.5189935 1.9065969 -380.53375 0 14600 -380.53375 -380.53375 -0.011590402 -0.061578459 -0.000288624 0.027095877 -380.53375 0 14700 -380.53375 -380.53375 0.025961297 0.067922152 -0.070910724 0.080872464 -380.53375 0 14800 -380.53375 -380.53375 0.00068129274 0.004315017 -0.0048858684 0.0026147296 -380.53375 0 14900 -380.53375 -380.53375 8.5704589e-05 9.4638009e-05 5.5069344e-05 0.00010740642 -380.53375 0 15000 -380.53375 -380.53375 -8.7006441e-09 -7.8246017e-08 2.2942274e-07 -1.7727866e-07 -380.53375 0 15100 -380.53375 -380.53375 -1.7441074e-10 1.3737313e-08 -7.8111975e-09 -6.449348e-09 -380.53375 0 15102 -380.53375 -380.53375 -7.9969397e-10 -2.5024923e-09 -1.6694053e-09 1.7728156e-09 -380.53375 0 Loop time of 1.79439 on 1 procs for 810 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 = -380.53245041 -380.533749196 -380.533749196 Force two-norm initial, final = 0.697006 3.53201e-12 Force max component initial, final = 0.525082 2.1846e-12 Final line search alpha, max atom move = 1 2.1846e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5419 | 1.5419 | 1.5419 | 0.0 | 85.93 Neigh | 0.090858 | 0.090858 | 0.090858 | 0.0 | 5.06 Comm | 0.037148 | 0.037148 | 0.037148 | 0.0 | 2.07 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.00097036 | 0.00097036 | 0.00097036 | 0.0 | 0.05 Other | | 0.1233 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 15102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15102 -380.59476 -380.59476 -445.0637 -39.101379 -540.46891 -755.6208 -380.59476 0 15200 -380.59644 -380.59644 -7.624714 -18.273307 -24.128047 19.527212 -380.59644 0 15300 -380.59647 -380.59647 3.8681781 7.3729616 7.7028641 -3.4712914 -380.59647 0 15400 -380.59647 -380.59647 -2.8583594 -2.9313964 -2.787041 -2.8566409 -380.59647 0 15500 -380.59647 -380.59647 -0.030961813 0.047787366 -0.20675625 0.066083445 -380.59647 0 15600 -380.59647 -380.59647 0.014781455 0.054820312 0.015987825 -0.026463771 -380.59647 0 15700 -380.59647 -380.59647 0.012026915 0.0054021251 -0.017423343 0.048101964 -380.59647 0 15800 -380.59647 -380.59647 0.0046096298 0.017075258 0.0018288046 -0.005075173 -380.59647 0 15900 -380.59647 -380.59647 1.7319297e-07 -4.582227e-06 -2.8447311e-06 7.9465371e-06 -380.59647 0 16000 -380.59647 -380.59647 -2.21014e-07 -6.6559232e-07 3.2410404e-07 -3.2155372e-07 -380.59647 0 16100 -380.59647 -380.59647 5.6028922e-09 5.0463812e-09 1.0609327e-09 1.0701363e-08 -380.59647 0 16130 -380.59647 -380.59647 -3.8771498e-09 -5.2075852e-09 -7.8054496e-10 -5.6433194e-09 -380.59647 0 Loop time of 3.03107 on 1 procs for 1028 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 = -380.59476437 -380.596470226 -380.596470226 Force two-norm initial, final = 0.821959 6.87165e-12 Force max component initial, final = 0.659811 4.92758e-12 Final line search alpha, max atom move = 1 4.92758e-12 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3647 | 2.3647 | 2.3647 | 0.0 | 78.02 Neigh | 0.38232 | 0.38232 | 0.38232 | 0.0 | 12.61 Comm | 0.055373 | 0.055373 | 0.055373 | 0.0 | 1.83 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.01 Modify | 0.0012138 | 0.0012138 | 0.0012138 | 0.0 | 0.04 Other | | 0.2272 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 Neighbor list builds = 242 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16130 -380.65701 -380.65701 -465.61953 -113.13106 -633.37256 -650.35498 -380.65701 0 16200 -380.65805 -380.65805 13.678942 18.701628 44.517968 -22.18277 -380.65805 0 16300 -380.65807 -380.65807 0.54043317 -1.9033258 5.8206173 -2.295992 -380.65807 0 16400 -380.65807 -380.65807 -0.0062346308 0.031745622 -0.023070113 -0.027379402 -380.65807 0 16500 -380.65807 -380.65807 -0.0001626476 0.00019075092 -0.001957732 0.0012790383 -380.65807 0 16600 -380.65807 -380.65807 -2.6001401e-08 -4.6392447e-08 -1.520112e-07 1.2039944e-07 -380.65807 0 16700 -380.65807 -380.65807 -3.7545543e-09 -4.3419196e-09 -4.4030199e-09 -2.5187234e-09 -380.65807 0 16760 -380.65807 -380.65807 -1.8487326e-09 -1.779472e-09 -2.548543e-09 -1.2181826e-09 -380.65807 0 Loop time of 1.48141 on 1 procs for 630 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 = -380.657009538 -380.658069161 -380.658069161 Force two-norm initial, final = 0.804975 3.93066e-12 Force max component initial, final = 0.567719 2.2246e-12 Final line search alpha, max atom move = 1 2.2246e-12 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3322 | 1.3322 | 1.3322 | 0.0 | 89.93 Neigh | 0.046837 | 0.046837 | 0.046837 | 0.0 | 3.16 Comm | 0.026962 | 0.026962 | 0.026962 | 0.0 | 1.82 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.05 Other | | 0.07451 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 16760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16760 -380.70496 -380.70496 -331.56258 75.850963 -653.18697 -417.35173 -380.70496 0 16800 -380.70537 -380.70537 17.551515 9.4758602 5.8048655 37.37382 -380.70537 0 16900 -380.70539 -380.70539 -8.5456497 -4.8142984 -8.6106471 -12.212003 -380.70539 0 17000 -380.70539 -380.70539 -4.2604932 -5.2926177 -2.7305656 -4.7582963 -380.70539 0 17100 -380.7054 -380.7054 0.53563562 1.334934 0.56461338 -0.29264053 -380.7054 0 17200 -380.7054 -380.7054 0.090881209 -0.062694452 0.2072515 0.12808658 -380.7054 0 17300 -380.7054 -380.7054 0.0026469023 0.0068983421 -0.0030244198 0.0040667846 -380.7054 0 17400 -380.7054 -380.7054 5.1791568e-05 0.00010758613 1.8101562e-05 2.9687009e-05 -380.7054 0 17500 -380.7054 -380.7054 -1.6341895e-07 1.284713e-07 -3.1420317e-07 -3.0452499e-07 -380.7054 0 17556 -380.7054 -380.7054 6.6307305e-09 1.3279312e-08 -9.0881317e-09 1.5701011e-08 -380.7054 0 Loop time of 1.71282 on 1 procs for 796 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 = -380.704957199 -380.705395545 -380.705395545 Force two-norm initial, final = 0.681969 2.26458e-11 Force max component initial, final = 0.570023 1.37004e-11 Final line search alpha, max atom move = 1 1.37004e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5071 | 1.5071 | 1.5071 | 0.0 | 87.99 Neigh | 0.036421 | 0.036421 | 0.036421 | 0.0 | 2.13 Comm | 0.045021 | 0.045021 | 0.045021 | 0.0 | 2.63 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00088954 | 0.00088954 | 0.00088954 | 0.0 | 0.05 Other | | 0.1232 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 54 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17556 -380.72849 -380.72849 -155.26402 329.32991 -607.4325 -187.68948 -380.72849 0 17600 -380.72871 -380.72871 4.4627481 12.85159 1.9660789 -1.4294251 -380.72871 0 17700 -380.72872 -380.72872 -0.20603297 -1.8422226 -0.52462445 1.7487482 -380.72872 0 17800 -380.72872 -380.72872 1.0327578 2.8270499 1.842686 -1.5714624 -380.72872 0 17900 -380.72872 -380.72872 0.64497825 0.46908014 0.092340475 1.3735141 -380.72872 0 18000 -380.72872 -380.72872 0.079262917 0.14607445 0.22305069 -0.13133639 -380.72872 0 18100 -380.72872 -380.72872 -0.0049507691 -0.0050524048 -0.0038657433 -0.0059341593 -380.72872 0 18200 -380.72872 -380.72872 -0.00014065318 -1.9795376e-05 -0.00015427489 -0.00024788928 -380.72872 0 18300 -380.72872 -380.72872 1.4156597e-07 7.7575168e-08 5.6831873e-08 2.9029088e-07 -380.72872 0 18400 -380.72872 -380.72872 3.6023252e-08 3.005486e-08 4.9013726e-08 2.9001169e-08 -380.72872 0 18455 -380.72872 -380.72872 -1.2540191e-08 -5.3904112e-09 -7.9905755e-09 -2.4239585e-08 -380.72872 0 Loop time of 1.99749 on 1 procs for 899 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 = -380.728485316 -380.728717617 -380.728717617 Force two-norm initial, final = 0.625239 2.29653e-11 Force max component initial, final = 0.529986 2.11478e-11 Final line search alpha, max atom move = 1 2.11478e-11 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7945 | 1.7945 | 1.7945 | 0.0 | 89.84 Neigh | 0.020604 | 0.020604 | 0.020604 | 0.0 | 1.03 Comm | 0.050617 | 0.050617 | 0.050617 | 0.0 | 2.53 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00097156 | 0.00097156 | 0.00097156 | 0.0 | 0.05 Other | | 0.1306 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 18455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18455 -380.72293 -380.72293 30.188182 569.87607 -519.24061 39.929084 -380.72293 0 18500 -380.72315 -380.72315 10.278322 9.9646197 8.639106 12.231241 -380.72315 0 18600 -380.72316 -380.72316 1.4271713 1.4231792 1.3616426 1.496692 -380.72316 0 18700 -380.72316 -380.72316 0.086929977 0.044418773 0.092970079 0.12340108 -380.72316 0 18800 -380.72316 -380.72316 0.0034618042 -0.0039345592 0.0011259334 0.013194038 -380.72316 0 18900 -380.72316 -380.72316 0.00025278268 -8.9574559e-05 0.00049411732 0.00035380529 -380.72316 0 18963 -380.72316 -380.72316 2.3537084e-06 4.0719102e-06 8.0187263e-07 2.1873423e-06 -380.72316 0 Loop time of 1.15414 on 1 procs for 508 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.722931644 -380.723158877 -380.723158877 Force two-norm initial, final = 0.67365 4.19598e-09 Force max component initial, final = 0.49717 3.55096e-09 Final line search alpha, max atom move = 1 3.55096e-09 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0208 | 1.0208 | 1.0208 | 0.0 | 88.44 Neigh | 0.012858 | 0.012858 | 0.012858 | 0.0 | 1.11 Comm | 0.019969 | 0.019969 | 0.019969 | 0.0 | 1.73 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00057364 | 0.00057364 | 0.00057364 | 0.0 | 0.05 Other | | 0.09983 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18963 -380.68639 -380.68639 185.69119 717.30252 -415.51545 255.28649 -380.68639 0 19000 -380.68671 -380.68671 13.671294 22.378156 9.8949773 8.7407477 -380.68671 0 19100 -380.68674 -380.68674 1.1767932 1.8795336 3.2626409 -1.6117948 -380.68674 0 19200 -380.68674 -380.68674 -0.29354242 -0.82159997 -0.74767841 0.68865113 -380.68674 0 19300 -380.68674 -380.68674 0.03862643 0.062665435 0.048478055 0.0047358015 -380.68674 0 19400 -380.68674 -380.68674 0.0049050934 -0.00043241224 0.0046526658 0.010495027 -380.68674 0 19457 -380.68674 -380.68674 -0.0013601134 -0.011002656 -0.0017256797 0.0086479951 -380.68674 0 Loop time of 1.03328 on 1 procs for 494 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 = -380.686392208 -380.686740197 -380.686740197 Force two-norm initial, final = 0.757411 1.34956e-05 Force max component initial, final = 0.625799 9.59571e-06 Final line search alpha, max atom move = 1 9.59571e-06 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91748 | 0.91748 | 0.91748 | 0.0 | 88.79 Neigh | 0.02569 | 0.02569 | 0.02569 | 0.0 | 2.49 Comm | 0.032174 | 0.032174 | 0.032174 | 0.0 | 3.11 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.05 Other | | 0.05729 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 19457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19457 -380.61829 -380.61829 270.50961 707.69424 -318.94528 422.77988 -380.61829 0 19500 -380.61879 -380.61879 4.1234905 6.6244865 10.164797 -4.4188125 -380.61879 0 19600 -380.61881 -380.61881 -1.4856488 -1.6344933 0.26457508 -3.0870283 -380.61881 0 19700 -380.61881 -380.61881 -0.04206343 -0.24005237 0.10449855 0.0093635296 -380.61881 0 19800 -380.61881 -380.61881 -0.021871191 -0.0071072159 -0.078110948 0.019604591 -380.61881 0 19900 -380.61881 -380.61881 -0.00024100526 -0.00016525871 -0.00029660127 -0.00026115582 -380.61881 0 20000 -380.61881 -380.61881 -7.3011905e-08 2.1184526e-07 -2.4216711e-08 -4.0666427e-07 -380.61881 0 20097 -380.61881 -380.61881 -7.2353322e-09 -4.8009645e-09 -3.595441e-09 -1.3309591e-08 -380.61881 0 Loop time of 1.44921 on 1 procs for 640 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 = -380.618287287 -380.618811025 -380.618811025 Force two-norm initial, final = 0.773103 1.54016e-11 Force max component initial, final = 0.617488 1.16137e-11 Final line search alpha, max atom move = 1 1.16137e-11 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2799 | 1.2799 | 1.2799 | 0.0 | 88.32 Neigh | 0.036829 | 0.036829 | 0.036829 | 0.0 | 2.54 Comm | 0.026898 | 0.026898 | 0.026898 | 0.0 | 1.86 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.05 Other | | 0.1047 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 20097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20097 -380.5193 -380.5193 281.04298 565.12549 -242.48004 520.48349 -380.5193 0 20100 -380.51946 -380.51946 56.279219 59.907376 57.690367 51.239915 -380.51946 0 20200 -380.52002 -380.52002 -8.3949353 -10.676134 -2.4543229 -12.054349 -380.52002 0 20300 -380.52003 -380.52003 3.3246641 3.5033832 3.5668897 2.9037193 -380.52003 0 20400 -380.52003 -380.52003 0.34625445 0.54059879 0.67342108 -0.17525651 -380.52003 0 20500 -380.52003 -380.52003 0.0002514695 -0.0016102996 0.0030890657 -0.00072435752 -380.52003 0 20567 -380.52003 -380.52003 7.113455e-05 -0.00094034137 0.00029542084 0.00085832418 -380.52003 0 Loop time of 0.982726 on 1 procs for 470 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 = -380.519297495 -380.520032893 -380.520032893 Force two-norm initial, final = 0.70715 1.3424e-06 Force max component initial, final = 0.493179 8.20527e-07 Final line search alpha, max atom move = 1 8.20527e-07 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.853 | 0.853 | 0.853 | 0.0 | 86.80 Neigh | 0.051828 | 0.051828 | 0.051828 | 0.0 | 5.27 Comm | 0.021268 | 0.021268 | 0.021268 | 0.0 | 2.16 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.01 Modify | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.05 Other | | 0.05599 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5913 ave 5913 max 5913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 20567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20567 -380.39216 -380.39216 226.30974 302.58549 -198.38826 574.732 -380.39216 0 20600 -380.3932 -380.3932 -8.9341917 -5.8654453 -13.781455 -7.1556743 -380.3932 0 20700 -380.39327 -380.39327 -0.11460802 -3.2222138 0.11342149 2.7649683 -380.39327 0 20800 -380.39327 -380.39327 1.1667939 0.65567285 1.3633517 1.4813573 -380.39327 0 20900 -380.39327 -380.39327 0.25940058 0.30196975 0.11141614 0.36481586 -380.39327 0 21000 -380.39327 -380.39327 -0.028744546 0.31341066 -0.43233703 0.03269273 -380.39327 0 21100 -380.39327 -380.39327 0.0012804143 0.00075550213 0.0017429551 0.0013427858 -380.39327 0 21200 -380.39327 -380.39327 0.00012250967 -3.8506637e-05 0.00025383863 0.00015219702 -380.39327 0 21300 -380.39327 -380.39327 -3.352287e-06 -3.2946165e-06 -3.4719025e-06 -3.2903419e-06 -380.39327 0 21400 -380.39327 -380.39327 1.9440255e-09 3.092699e-09 -6.718012e-10 3.4111788e-09 -380.39327 0 21450 -380.39327 -380.39327 1.1043932e-09 1.6207301e-09 -5.3681307e-10 2.2292627e-09 -380.39327 0 Loop time of 1.71801 on 1 procs for 883 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 = -380.392160514 -380.393269568 -380.393269568 Force two-norm initial, final = 0.601699 3.44543e-12 Force max component initial, final = 0.501657 1.94565e-12 Final line search alpha, max atom move = 1 1.94565e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5254 | 1.5254 | 1.5254 | 0.0 | 88.79 Neigh | 0.039172 | 0.039172 | 0.039172 | 0.0 | 2.28 Comm | 0.035509 | 0.035509 | 0.035509 | 0.0 | 2.07 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.00092769 | 0.00092769 | 0.00092769 | 0.0 | 0.05 Other | | 0.1168 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 21450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21450 -380.24112 -380.24112 106.3297 -100.6248 -205.44523 625.05913 -380.24112 0 21500 -380.24288 -380.24288 -77.60592 -130.03975 -42.621809 -60.156205 -380.24288 0 21600 -380.24298 -380.24298 4.2592398 2.3178918 6.3768882 4.0829394 -380.24298 0 21700 -380.24298 -380.24298 0.48539976 -0.28837381 -4.057017 5.8015901 -380.24298 0 21800 -380.24298 -380.24298 0.48557332 0.55581933 0.77532402 0.12557662 -380.24298 0 21900 -380.24298 -380.24298 0.16217218 0.44107273 0.19152503 -0.14608121 -380.24298 0 22000 -380.24298 -380.24298 0.0045603172 -0.0112196 0.0088036293 0.016096922 -380.24298 0 22100 -380.24298 -380.24298 0.0030517714 0.0014199849 0.0052842641 0.0024510651 -380.24298 0 22200 -380.24298 -380.24298 -0.00065878388 -0.00047620835 -0.00082889351 -0.00067124979 -380.24298 0 22300 -380.24298 -380.24298 -3.5282171e-06 -4.3820412e-06 -2.5399084e-06 -3.6627016e-06 -380.24298 0 22400 -380.24298 -380.24298 -9.7980057e-09 -6.0183314e-09 -6.0577326e-09 -1.7317953e-08 -380.24298 0 22461 -380.24298 -380.24298 4.3113282e-10 -1.5140884e-09 1.9977967e-09 8.0969023e-10 -380.24298 0 Loop time of 2.24119 on 1 procs for 1011 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 = -380.241115241 -380.242984908 -380.242984908 Force two-norm initial, final = 0.596842 3.21203e-12 Force max component initial, final = 0.545684 1.74454e-12 Final line search alpha, max atom move = 1 1.74454e-12 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9236 | 1.9236 | 1.9236 | 0.0 | 85.83 Neigh | 0.089897 | 0.089897 | 0.089897 | 0.0 | 4.01 Comm | 0.059808 | 0.059808 | 0.059808 | 0.0 | 2.67 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.01 Modify | 0.0011969 | 0.0011969 | 0.0011969 | 0.0 | 0.05 Other | | 0.1665 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 22461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22461 -380.07197 -380.07197 27.922917 -416.11742 -183.74599 683.63216 -380.07197 0 22500 -380.07496 -380.07496 6.8184806 59.114627 -97.183985 58.5248 -380.07496 0 22600 -380.07512 -380.07512 0.2349294 -2.3116994 6.0870427 -3.0705551 -380.07512 0 22700 -380.07512 -380.07512 0.44345375 -0.51160487 1.7268204 0.11514573 -380.07512 0 22800 -380.07512 -380.07512 0.010784496 -0.007969804 0.0143435 0.025979792 -380.07512 0 22900 -380.07512 -380.07512 0.0013084053 0.0024213892 0.00071709245 0.00078673426 -380.07512 0 23000 -380.07512 -380.07512 0.00036322606 0.00031323235 0.00020628949 0.00057015634 -380.07512 0 23100 -380.07512 -380.07512 2.51127e-05 6.7803422e-06 3.6125249e-05 3.2432509e-05 -380.07512 0 23200 -380.07512 -380.07512 1.0131376e-07 7.4234215e-07 -6.5838001e-07 2.1997915e-07 -380.07512 0 23273 -380.07512 -380.07512 -6.6263832e-10 4.0222808e-09 -1.6754712e-09 -4.3347246e-09 -380.07512 0 Loop time of 2.19455 on 1 procs for 812 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 = -380.071971996 -380.075124499 -380.075124499 Force two-norm initial, final = 0.737516 5.72207e-12 Force max component initial, final = 0.596903 3.78347e-12 Final line search alpha, max atom move = 1 3.78347e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9585 | 1.9585 | 1.9585 | 0.0 | 89.25 Neigh | 0.049851 | 0.049851 | 0.049851 | 0.0 | 2.27 Comm | 0.038895 | 0.038895 | 0.038895 | 0.0 | 1.77 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.0010326 | 0.0010326 | 0.0010326 | 0.0 | 0.05 Other | | 0.146 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 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 : 23273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23273 -379.89493 -379.89493 61.408039 -469.34495 -78.167878 731.73694 -379.89493 0 23300 -379.8991 -379.8991 48.233723 97.554336 29.173491 17.973344 -379.8991 0 23400 -379.89968 -379.89968 -3.0860826 -10.958262 -2.2908383 3.9908529 -379.89968 0 23500 -379.89968 -379.89968 -1.4120475 -1.0800308 -2.9116475 -0.24446427 -379.89968 0 23600 -379.89968 -379.89968 -0.17911211 -0.36766191 0.25746557 -0.42714 -379.89968 0 23700 -379.89968 -379.89968 0.09111632 0.3178039 0.0054693795 -0.049924323 -379.89968 0 23800 -379.89968 -379.89968 -0.066881798 -0.076019077 -0.08767312 -0.036953199 -379.89968 0 23900 -379.89968 -379.89968 -0.0014882058 0.01157512 0.0046633618 -0.020703099 -379.89968 0 24000 -379.89968 -379.89968 -0.033067147 -0.025184643 -0.045822493 -0.028194306 -379.89968 0 24100 -379.89968 -379.89968 -1.5991953e-05 -2.6823497e-05 -5.8025428e-05 3.6873066e-05 -379.89968 0 24200 -379.89968 -379.89968 -3.8143804e-06 -2.3407511e-06 -4.7191116e-06 -4.3832786e-06 -379.89968 0 24241 -379.89968 -379.89968 2.8739455e-08 2.7312878e-07 -1.1611939e-07 -7.0791025e-08 -379.89968 0 Loop time of 2.89309 on 1 procs for 968 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 = -379.894932107 -379.899681512 -379.899681512 Force two-norm initial, final = 0.790051 5.94049e-10 Force max component initial, final = 0.639007 2.38687e-10 Final line search alpha, max atom move = 1 2.38687e-10 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5691 | 2.5691 | 2.5691 | 0.0 | 88.80 Neigh | 0.081883 | 0.081883 | 0.081883 | 0.0 | 2.83 Comm | 0.046549 | 0.046549 | 0.046549 | 0.0 | 1.61 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.01 Modify | 0.0011811 | 0.0011811 | 0.0011811 | 0.0 | 0.04 Other | | 0.1941 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 24241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24241 -379.72258 -379.72258 131.52883 -378.07642 32.169487 740.49341 -379.72258 0 24300 -379.72823 -379.72823 1.1200792 9.2877895 -22.581259 16.653707 -379.72823 0 24400 -379.72857 -379.72857 0.80825262 10.702401 -0.52126186 -7.7563813 -379.72857 0 24500 -379.72857 -379.72857 0.29332258 -0.63457312 -0.0019092956 1.5164501 -379.72857 0 24600 -379.72857 -379.72857 -0.1391876 -0.14603943 -0.16038301 -0.11114036 -379.72857 0 24700 -379.72857 -379.72857 -0.002982622 -0.0033761825 -0.0051739086 -0.00039777495 -379.72857 0 24800 -379.72857 -379.72857 -0.00062618938 -0.0025481558 0.0021745218 -0.0015049342 -379.72857 0 24900 -379.72857 -379.72857 -1.9063964e-05 -2.9323642e-05 -1.3159306e-05 -1.4708946e-05 -379.72857 0 25000 -379.72857 -379.72857 5.5552603e-07 5.4571253e-07 4.3436307e-07 6.8650249e-07 -379.72857 0 25100 -379.72857 -379.72857 5.0820766e-09 -2.5418921e-08 2.7119004e-08 1.3546147e-08 -379.72857 0 25200 -379.72857 -379.72857 1.3580154e-08 1.9339552e-08 1.475277e-08 6.6481418e-09 -379.72857 0 25234 -379.72857 -379.72857 4.4180726e-09 6.8269803e-09 4.7618481e-10 5.9510527e-09 -379.72857 0 Loop time of 2.44908 on 1 procs for 993 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.722581877 -379.728574982 -379.728574982 Force two-norm initial, final = 0.762055 8.03417e-12 Force max component initial, final = 0.64684 5.96851e-12 Final line search alpha, max atom move = 1 5.96851e-12 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1662 | 2.1662 | 2.1662 | 0.0 | 88.45 Neigh | 0.080163 | 0.080163 | 0.080163 | 0.0 | 3.27 Comm | 0.047547 | 0.047547 | 0.047547 | 0.0 | 1.94 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.01 Modify | 0.0012591 | 0.0012591 | 0.0012591 | 0.0 | 0.05 Other | | 0.1536 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 97 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25234 -379.56549 -379.56549 177.67855 -253.63413 74.767613 711.90217 -379.56549 0 25300 -379.57154 -379.57154 -27.662168 -16.23886 -38.435546 -28.3121 -379.57154 0 25400 -379.57175 -379.57175 1.0865818 1.571297 1.0031393 0.68530912 -379.57175 0 25500 -379.57175 -379.57175 2.174772 0.69588324 3.3342747 2.4941579 -379.57175 0 25600 -379.57175 -379.57175 -0.60164033 -0.91274856 -2.2207451 1.3285726 -379.57175 0 25700 -379.57175 -379.57175 0.023436739 -0.0016279231 0.00025305663 0.071685085 -379.57175 0 25800 -379.57175 -379.57175 -0.0048278322 -0.026422235 -0.010716368 0.022655106 -379.57175 0 25900 -379.57175 -379.57175 -0.0059422527 -0.0037438067 -0.0069731143 -0.0071098372 -379.57175 0 26000 -379.57175 -379.57175 -6.5927687e-07 8.4769102e-07 6.1866908e-07 -3.4441907e-06 -379.57175 0 26100 -379.57175 -379.57175 3.634502e-07 -1.8696368e-07 1.134858e-06 1.4245624e-07 -379.57175 0 26160 -379.57175 -379.57175 -3.7016911e-09 -5.5635936e-09 -4.6568279e-09 -8.8465168e-10 -379.57175 0 Loop time of 2.32056 on 1 procs for 926 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 = -379.565487925 -379.571747812 -379.571747812 Force two-norm initial, final = 0.701938 7.20194e-12 Force max component initial, final = 0.622137 4.86612e-12 Final line search alpha, max atom move = 1 4.86612e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0169 | 2.0169 | 2.0169 | 0.0 | 86.91 Neigh | 0.080524 | 0.080524 | 0.080524 | 0.0 | 3.47 Comm | 0.053899 | 0.053899 | 0.053899 | 0.0 | 2.32 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01 Modify | 0.001152 | 0.001152 | 0.001152 | 0.0 | 0.05 Other | | 0.1679 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 100 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26160 -379.42991 -379.42991 170.07984 -160.51441 5.1749629 665.57898 -379.42991 0 26200 -379.43493 -379.43493 22.539552 22.271839 23.225789 22.121027 -379.43493 0 26300 -379.43537 -379.43537 -0.92518257 0.62502471 -1.2094376 -2.1911348 -379.43537 0 26400 -379.43537 -379.43537 2.6701171 1.9930724 1.6341183 4.3831605 -379.43537 0 26500 -379.43537 -379.43537 -0.61810329 -0.76731237 -0.36030431 -0.72669318 -379.43537 0 26600 -379.43537 -379.43537 -0.022628884 -0.044234484 -0.017822455 -0.0058297142 -379.43537 0 26700 -379.43537 -379.43537 -9.4376583e-05 -0.00069571933 -5.7286693e-05 0.00046987628 -379.43537 0 26800 -379.43537 -379.43537 2.5027626e-06 1.8702158e-06 1.4957618e-06 4.1423104e-06 -379.43537 0 26900 -379.43537 -379.43537 6.1949723e-07 1.0704545e-08 8.4909508e-07 9.9869206e-07 -379.43537 0 26961 -379.43537 -379.43537 5.148357e-09 4.4870772e-09 3.4701394e-09 7.4878544e-09 -379.43537 0 Loop time of 1.83634 on 1 procs for 801 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 = -379.429911959 -379.435374647 -379.435374647 Force two-norm initial, final = 0.632962 1.07991e-11 Force max component initial, final = 0.581962 6.54664e-12 Final line search alpha, max atom move = 1 6.54664e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6008 | 1.6008 | 1.6008 | 0.0 | 87.17 Neigh | 0.064369 | 0.064369 | 0.064369 | 0.0 | 3.51 Comm | 0.036033 | 0.036033 | 0.036033 | 0.0 | 1.96 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00096655 | 0.00096655 | 0.00096655 | 0.0 | 0.05 Other | | 0.134 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 26961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26961 -379.3181 -379.3181 118.05901 -131.48314 -134.85909 620.51925 -379.3181 0 27000 -379.32173 -379.32173 -19.148298 -15.143711 -137.4 95.09882 -379.32173 0 27100 -379.32229 -379.32229 0.47439344 7.4533626 3.2793025 -9.3094847 -379.32229 0 27200 -379.32231 -379.32231 -1.91305 -12.241577 -0.31563848 6.8180655 -379.32231 0 27300 -379.32231 -379.32231 2.2069567 0.28246133 7.3479253 -1.0095165 -379.32231 0 27400 -379.32232 -379.32232 0.034148082 0.42636 -0.092989479 -0.23092627 -379.32232 0 27500 -379.32232 -379.32232 -0.036965186 -0.098739508 -0.074461056 0.062305006 -379.32232 0 27600 -379.32232 -379.32232 -4.8460861e-05 0.00058005507 -7.5777952e-05 -0.0006496597 -379.32232 0 27700 -379.32232 -379.32232 2.7168356e-08 -4.1427605e-06 4.0798266e-06 1.4443902e-07 -379.32232 0 27800 -379.32232 -379.32232 1.2879409e-08 3.6950238e-08 -8.9513786e-09 1.0639366e-08 -379.32232 0 27900 -379.32232 -379.32232 3.5603701e-08 5.0225688e-08 3.5598194e-08 2.098722e-08 -379.32232 0 27947 -379.32232 -379.32232 -1.5590777e-09 6.5131821e-10 -2.5683754e-09 -2.7601758e-09 -379.32232 0 Loop time of 2.19291 on 1 procs for 986 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 = -379.318099461 -379.322315636 -379.322315636 Force two-norm initial, final = 0.591398 3.58615e-12 Force max component initial, final = 0.542845 2.41434e-12 Final line search alpha, max atom move = 1 2.41434e-12 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9214 | 1.9214 | 1.9214 | 0.0 | 87.62 Neigh | 0.062546 | 0.062546 | 0.062546 | 0.0 | 2.85 Comm | 0.045757 | 0.045757 | 0.045757 | 0.0 | 2.09 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Modify | 0.0012536 | 0.0012536 | 0.0012536 | 0.0 | 0.06 Other | | 0.1617 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35820 ave 35820 max 35820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35820 Ave neighs/atom = 308.793 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 : 27947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27947 -379.23069 -379.23069 50.596447 -207.5666 -216.78534 576.14128 -379.23069 0 28000 -379.23348 -379.23348 -29.428504 -25.190344 -22.272042 -40.823127 -379.23348 0 28100 -379.23363 -379.23363 1.0945757 1.2775563 1.2356447 0.77052618 -379.23363 0 28200 -379.23363 -379.23363 0.12091726 0.034789094 0.089548475 0.23841422 -379.23363 0 28300 -379.23363 -379.23363 -0.0052521973 0.15783733 -0.053064875 -0.12052904 -379.23363 0 28400 -379.23363 -379.23363 -2.6959107e-05 0.00066324391 0.00026828847 -0.0010124097 -379.23363 0 28500 -379.23363 -379.23363 -5.5438145e-07 7.754844e-06 -6.8505513e-06 -2.5674371e-06 -379.23363 0 28600 -379.23363 -379.23363 -3.8557351e-09 -1.8562515e-08 6.2905185e-09 7.0479094e-10 -379.23363 0 28658 -379.23363 -379.23363 -1.1918382e-09 -3.7529198e-09 -1.0408425e-09 1.2182477e-09 -379.23363 0 Loop time of 2.37249 on 1 procs for 711 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 = -379.230692928 -379.233632078 -379.233632078 Force two-norm initial, final = 0.581953 7.95438e-12 Force max component initial, final = 0.504252 3.28623e-12 Final line search alpha, max atom move = 1 3.28623e-12 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0561 | 2.0561 | 2.0561 | 0.0 | 86.67 Neigh | 0.12977 | 0.12977 | 0.12977 | 0.0 | 5.47 Comm | 0.031724 | 0.031724 | 0.031724 | 0.0 | 1.34 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00085235 | 0.00085235 | 0.00085235 | 0.0 | 0.04 Other | | 0.1538 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35831 ave 35831 max 35831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35831 Ave neighs/atom = 308.888 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 : 28658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28658 -379.16593 -379.16593 -76.543298 -455.09707 -235.08734 460.55451 -379.16593 0 28700 -379.16721 -379.16721 6.7348962 1.5925334 20.966092 -2.3539373 -379.16721 0 28800 -379.16733 -379.16733 10.456319 17.665874 7.5449707 6.1581114 -379.16733 0 28900 -379.16733 -379.16733 -0.2817876 -1.2477388 -0.092068406 0.49444437 -379.16733 0 29000 -379.16733 -379.16733 0.2660158 0.16705522 0.30122598 0.32976621 -379.16733 0 29100 -379.16733 -379.16733 -0.007263639 -0.013500399 -0.014185512 0.0058949936 -379.16733 0 29200 -379.16733 -379.16733 0.0014781753 -6.9478568e-05 0.004413491 9.0513429e-05 -379.16733 0 29300 -379.16733 -379.16733 0.00017838313 0.00033548655 -0.0037632267 0.0039628896 -379.16733 0 29400 -379.16733 -379.16733 -8.7981686e-06 -8.1276354e-06 -9.2518419e-06 -9.0150284e-06 -379.16733 0 29500 -379.16733 -379.16733 -5.8648943e-08 -4.6247143e-08 -9.0481626e-08 -3.9218061e-08 -379.16733 0 29600 -379.16733 -379.16733 -1.0046131e-08 -1.1784253e-08 -1.1581859e-08 -6.7722805e-09 -379.16733 0 29627 -379.16733 -379.16733 2.5441937e-10 -1.8104513e-09 -9.696264e-10 3.5433358e-09 -379.16733 0 Loop time of 2.52044 on 1 procs for 969 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 = -379.165926985 -379.167334804 -379.167334804 Force two-norm initial, final = 0.607525 3.98109e-12 Force max component initial, final = 0.403233 3.10137e-12 Final line search alpha, max atom move = 1 3.10137e-12 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.233 | 2.233 | 2.233 | 0.0 | 88.59 Neigh | 0.067146 | 0.067146 | 0.067146 | 0.0 | 2.66 Comm | 0.069699 | 0.069699 | 0.069699 | 0.0 | 2.77 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.0011268 | 0.0011268 | 0.0011268 | 0.0 | 0.04 Other | | 0.1493 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 Neighbor list builds = 94 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29627 -379.12004 -379.12004 -151.27084 -563.99737 -203.65981 313.84466 -379.12004 0 29700 -379.12053 -379.12053 -0.67260886 7.6469168 -11.066473 1.4017296 -379.12053 0 29800 -379.12057 -379.12057 -1.3596284 -0.20962841 -2.8665244 -1.0027323 -379.12057 0 29900 -379.12057 -379.12057 -2.9209258 -3.319211 -2.5986025 -2.8449638 -379.12057 0 30000 -379.12057 -379.12057 -0.37830287 0.01486596 -0.85206008 -0.29771447 -379.12057 0 30100 -379.12057 -379.12057 0.0065877857 -0.032087335 0.10886106 -0.057010366 -379.12057 0 30200 -379.12057 -379.12057 -0.0024541492 0.00069550842 0.013640607 -0.021698563 -379.12057 0 30300 -379.12057 -379.12057 -0.0011253587 -0.0016003664 0.00093348402 -0.0027091937 -379.12057 0 30400 -379.12057 -379.12057 6.110759e-07 1.1124536e-07 1.2259693e-06 4.9601305e-07 -379.12057 0 30500 -379.12057 -379.12057 -3.2998808e-08 6.6988056e-08 -4.0962223e-08 -1.2502226e-07 -379.12057 0 30600 -379.12057 -379.12057 -5.0788994e-09 -7.429948e-09 -4.8663742e-09 -2.9403759e-09 -379.12057 0 30642 -379.12057 -379.12057 9.2058163e-09 8.4792205e-09 6.0829905e-09 1.3055238e-08 -379.12057 0 Loop time of 2.59601 on 1 procs for 1015 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 = -379.120044307 -379.120568526 -379.120568526 Force two-norm initial, final = 0.593714 1.49314e-11 Force max component initial, final = 0.493878 1.14285e-11 Final line search alpha, max atom move = 1 1.14285e-11 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2901 | 2.2901 | 2.2901 | 0.0 | 88.22 Neigh | 0.069083 | 0.069083 | 0.069083 | 0.0 | 2.66 Comm | 0.048234 | 0.048234 | 0.048234 | 0.0 | 1.86 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.01 Modify | 0.0012763 | 0.0012763 | 0.0012763 | 0.0 | 0.05 Other | | 0.187 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30642 -379.09421 -379.09421 -110.12805 -372.37838 -132.81985 174.81408 -379.09421 0 30700 -379.09436 -379.09436 -14.460585 2.9416531 -26.719416 -19.603993 -379.09436 0 30800 -379.09438 -379.09438 2.5721484 4.2954958 0.87364898 2.5473003 -379.09438 0 30900 -379.09438 -379.09438 0.16613165 -0.27826076 0.61214974 0.16450596 -379.09438 0 31000 -379.09438 -379.09438 -0.014671878 -0.078101054 0.041994181 -0.0079087594 -379.09438 0 31100 -379.09438 -379.09438 -0.0049230815 0.011816863 -0.021558132 -0.0050279752 -379.09438 0 31200 -379.09438 -379.09438 -0.0011287572 -0.0020646871 -0.0011515588 -0.0001700257 -379.09438 0 31300 -379.09438 -379.09438 -3.1254581e-05 -8.2530071e-05 -1.2647415e-05 1.4137438e-06 -379.09438 0 31400 -379.09438 -379.09438 -2.2706191e-08 -1.3544838e-08 -1.4102547e-08 -4.0471188e-08 -379.09438 0 31500 -379.09438 -379.09438 -8.8571973e-09 4.3492841e-09 -1.1648472e-08 -1.9272404e-08 -379.09438 0 31528 -379.09438 -379.09438 -1.6428502e-08 -2.259984e-08 -1.917365e-08 -7.5120155e-09 -379.09438 0 Loop time of 2.32083 on 1 procs for 886 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 = -379.094210912 -379.09437746 -379.09437746 Force two-norm initial, final = 0.378976 2.86898e-11 Force max component initial, final = 0.326086 1.97938e-11 Final line search alpha, max atom move = 1 1.97938e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0035 | 2.0035 | 2.0035 | 0.0 | 86.33 Neigh | 0.069382 | 0.069382 | 0.069382 | 0.0 | 2.99 Comm | 0.06902 | 0.06902 | 0.06902 | 0.0 | 2.97 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.01 Modify | 0.0010452 | 0.0010452 | 0.0010452 | 0.0 | 0.05 Other | | 0.1777 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 Neighbor list builds = 70 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31528 -379.09073 -379.09073 -17.344033 -37.235527 -36.097718 21.301147 -379.09073 0 31600 -379.09076 -379.09076 -1.9306616 -3.2214828 -0.61714054 -1.9533615 -379.09076 0 31700 -379.09076 -379.09076 -1.0754841 -0.24858311 -2.6363322 -0.34153704 -379.09076 0 31800 -379.09076 -379.09076 -0.10897232 -0.84437572 -0.05825358 0.57571233 -379.09076 0 31900 -379.09077 -379.09077 0.0073915357 -0.23018681 0.045079768 0.20728165 -379.09077 0 32000 -379.09077 -379.09077 -0.074592483 0.0051044638 0.021641317 -0.25052323 -379.09077 0 32100 -379.09077 -379.09077 -0.0021852807 -0.0028411283 -0.0034577114 -0.00025700245 -379.09077 0 32200 -379.09077 -379.09077 -0.00153429 -0.0021670966 -0.0013837225 -0.001052051 -379.09077 0 32300 -379.09077 -379.09077 -5.0922786e-06 -8.1222128e-06 -2.2410413e-06 -4.9135816e-06 -379.09077 0 32400 -379.09077 -379.09077 -6.3771883e-08 1.7066511e-08 -9.3497239e-08 -1.1488492e-07 -379.09077 0 32485 -379.09077 -379.09077 5.735155e-09 6.5637834e-09 -5.9302805e-10 1.123471e-08 -379.09077 0 Loop time of 2.69456 on 1 procs for 957 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 = -379.090730945 -379.090765358 -379.090765358 Force two-norm initial, final = 0.0499734 1.15135e-11 Force max component initial, final = 0.0326059 9.83756e-12 Final line search alpha, max atom move = 1 9.83756e-12 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3388 | 2.3388 | 2.3388 | 0.0 | 86.80 Neigh | 0.03009 | 0.03009 | 0.03009 | 0.0 | 1.12 Comm | 0.098096 | 0.098096 | 0.098096 | 0.0 | 3.64 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.01 Modify | 0.0011797 | 0.0011797 | 0.0011797 | 0.0 | 0.04 Other | | 0.2262 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 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 : 32485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32485 -379.11007 -379.11007 71.504904 309.68634 63.544778 -158.7164 -379.11007 0 32500 -379.11017 -379.11017 -7.137038 -8.9053205 -16.681606 4.175813 -379.11017 0 32600 -379.11022 -379.11022 -2.594796 -2.4184574 -4.1943381 -1.1715925 -379.11022 0 32700 -379.11022 -379.11022 0.92768751 0.015863995 1.4816619 1.2855367 -379.11022 0 32800 -379.11022 -379.11022 0.63779855 0.44112969 1.4575429 0.014723025 -379.11022 0 32900 -379.11022 -379.11022 0.036733819 0.015635449 0.020066278 0.07449973 -379.11022 0 33000 -379.11022 -379.11022 -0.0026311148 -0.028290625 -0.010103661 0.030500941 -379.11022 0 33057 -379.11022 -379.11022 -0.0013417418 -0.0025516635 -0.0010758353 -0.0003977266 -379.11022 0 Loop time of 1.49158 on 1 procs for 572 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 = -379.110067014 -379.110219013 -379.110219013 Force two-norm initial, final = 0.310296 3.4387e-06 Force max component initial, final = 0.27118 2.23401e-06 Final line search alpha, max atom move = 1 2.23401e-06 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3152 | 1.3152 | 1.3152 | 0.0 | 88.18 Neigh | 0.028454 | 0.028454 | 0.028454 | 0.0 | 1.91 Comm | 0.03175 | 0.03175 | 0.03175 | 0.0 | 2.13 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 0.04 Other | | 0.1154 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 Neighbor list builds = 36 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 : 33057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33057 -379.15105 -379.15105 107.34213 541.42778 143.31548 -362.71688 -379.15105 0 33100 -379.15159 -379.15159 8.0116224 8.8627076 8.3381343 6.8340253 -379.15159 0 33200 -379.15166 -379.15166 0.7809816 3.4544702 4.0375449 -5.1490703 -379.15166 0 33300 -379.15167 -379.15167 0.84128478 0.59705003 0.58872071 1.3380836 -379.15167 0 33400 -379.15167 -379.15167 4.4649705 4.0236782 2.4936749 6.8775583 -379.15167 0 33500 -379.15167 -379.15167 -0.56491082 -0.48672707 -0.80863814 -0.39936723 -379.15167 0 33600 -379.15167 -379.15167 0.022877607 -0.029189637 -0.064004928 0.16182739 -379.15167 0 33700 -379.15167 -379.15167 0.0018498722 0.0050857076 0.0075559328 -0.0070920238 -379.15167 0 33800 -379.15167 -379.15167 7.2036632e-05 0.00098702653 -0.0029228864 0.0021519697 -379.15167 0 33900 -379.15167 -379.15167 8.1120969e-06 4.6663583e-05 3.2371046e-05 -5.4698338e-05 -379.15167 0 34000 -379.15167 -379.15167 9.2726796e-10 2.0601919e-08 2.896549e-08 -4.6785605e-08 -379.15167 0 34100 -379.15167 -379.15167 5.1609341e-09 8.0207482e-09 -2.5841217e-09 1.0046176e-08 -379.15167 0 34183 -379.15167 -379.15167 3.3549436e-09 1.3260331e-09 6.0132375e-09 2.7255601e-09 -379.15167 0 Loop time of 2.33767 on 1 procs for 1126 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 = -379.151045106 -379.151668011 -379.151668011 Force two-norm initial, final = 0.58554 6.22522e-12 Force max component initial, final = 0.474109 5.26539e-12 Final line search alpha, max atom move = 1 5.26539e-12 Iterations, force evaluations = 1126 2252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0462 | 2.0462 | 2.0462 | 0.0 | 87.53 Neigh | 0.069708 | 0.069708 | 0.069708 | 0.0 | 2.98 Comm | 0.045276 | 0.045276 | 0.045276 | 0.0 | 1.94 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.01 Modify | 0.0012169 | 0.0012169 | 0.0012169 | 0.0 | 0.05 Other | | 0.175 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35814 ave 35814 max 35814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35814 Ave neighs/atom = 308.741 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 : 34183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34183 -379.21289 -379.21289 33.221523 508.91869 189.54128 -598.79541 -379.21289 0 34200 -379.21419 -379.21419 -38.540179 95.18141 -64.446025 -146.35592 -379.21419 0 34300 -379.21472 -379.21472 5.211272 -1.114084 6.9163698 9.8315303 -379.21472 0 34400 -379.21474 -379.21474 -3.6456874 -6.3229 -2.4505938 -2.1635685 -379.21474 0 34500 -379.21474 -379.21474 -1.6042055 -0.1306464 -2.5816343 -2.1003358 -379.21474 0 34600 -379.21474 -379.21474 -0.015029316 0.027035423 0.00033419071 -0.07245756 -379.21474 0 34700 -379.21474 -379.21474 -0.00031866112 -0.0003888825 -0.00035506158 -0.00021203929 -379.21474 0 34800 -379.21474 -379.21474 -5.9823557e-06 -3.0905069e-05 -3.8147387e-07 1.3339476e-05 -379.21474 0 34900 -379.21474 -379.21474 -2.9835116e-08 1.4578368e-07 -8.0414521e-07 5.6885618e-07 -379.21474 0 35000 -379.21474 -379.21474 7.7383603e-09 2.2980596e-08 2.6216964e-08 -2.5982479e-08 -379.21474 0 35030 -379.21474 -379.21474 9.2044335e-09 1.2303593e-09 6.0290545e-09 2.0353887e-08 -379.21474 0 Loop time of 2.42854 on 1 procs for 847 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 = -379.212888893 -379.214741831 -379.214741831 Force two-norm initial, final = 0.711693 3.01496e-11 Force max component initial, final = 0.524321 1.78286e-11 Final line search alpha, max atom move = 1 1.78286e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1133 | 2.1133 | 2.1133 | 0.0 | 87.02 Neigh | 0.051296 | 0.051296 | 0.051296 | 0.0 | 2.11 Comm | 0.056611 | 0.056611 | 0.056611 | 0.0 | 2.33 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.020456 | 0.020456 | 0.020456 | 0.0 | 0.84 Other | | 0.1866 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35814 ave 35814 max 35814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35814 Ave neighs/atom = 308.741 Neighbor list builds = 70 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35030 -379.29959 -379.29959 -149.41639 208.38332 199.00895 -855.64143 -379.29959 0 35100 -379.30349 -379.30349 -26.732021 -19.311914 7.2098905 -68.09404 -379.30349 0 35200 -379.30384 -379.30384 -5.9088469 -4.761593 -5.9206464 -7.0443012 -379.30384 0 35300 -379.30384 -379.30384 -0.64370525 -0.94343187 -0.3836045 -0.60407939 -379.30384 0 35400 -379.30384 -379.30384 0.1612949 0.25116212 0.07438578 0.1583368 -379.30384 0 35500 -379.30384 -379.30384 -0.069251923 -0.063051954 0.0093759531 -0.15407977 -379.30384 0 35600 -379.30384 -379.30384 -0.072280182 -0.047118341 -0.077361864 -0.09236034 -379.30384 0 35700 -379.30384 -379.30384 0.00068911816 -0.0053598881 0.002894286 0.0045329566 -379.30384 0 35800 -379.30384 -379.30384 0.0012212823 0.0013645851 0.0010817325 0.0012175293 -379.30384 0 35900 -379.30384 -379.30384 -4.9996639e-06 -1.1254886e-05 -2.7400817e-06 -1.0040242e-06 -379.30384 0 36000 -379.30384 -379.30384 3.5018973e-06 6.8884467e-06 -4.5754971e-07 4.0747949e-06 -379.30384 0 36100 -379.30384 -379.30384 1.9154838e-11 2.3170689e-08 -1.1217278e-08 -1.1895946e-08 -379.30384 0 36200 -379.30384 -379.30384 1.355245e-08 5.8216977e-09 1.1878135e-08 2.2957515e-08 -379.30384 0 36300 -379.30384 -379.30384 -3.0764489e-10 -7.7660362e-10 -7.9034897e-10 6.4401792e-10 -379.30384 0 36302 -379.30384 -379.30384 -3.2433389e-10 -6.5230556e-09 7.5780934e-09 -2.0280394e-09 -379.30384 0 Loop time of 3.14256 on 1 procs for 1272 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 = -379.299594961 -379.303844194 -379.303844194 Force two-norm initial, final = 0.801047 8.99289e-12 Force max component initial, final = 0.749069 6.63031e-12 Final line search alpha, max atom move = 1 6.63031e-12 Iterations, force evaluations = 1272 2544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7526 | 2.7526 | 2.7526 | 0.0 | 87.59 Neigh | 0.066107 | 0.066107 | 0.066107 | 0.0 | 2.10 Comm | 0.072048 | 0.072048 | 0.072048 | 0.0 | 2.29 Output | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.01 Modify | 0.0015535 | 0.0015535 | 0.0015535 | 0.0 | 0.05 Other | | 0.2499 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35810 ave 35810 max 35810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35810 Ave neighs/atom = 308.707 Neighbor list builds = 93 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 : 36302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36302 -379.41766 -379.41766 -264.17212 34.883036 165.53853 -992.93794 -379.41766 0 36400 -379.42347 -379.42347 -58.550698 -108.67543 -60.008471 -6.9681937 -379.42347 0 36500 -379.42356 -379.42356 0.64439764 4.440945 -18.536479 16.028727 -379.42356 0 36600 -379.42357 -379.42357 8.645022 6.5820055 9.7356181 9.6174423 -379.42357 0 36700 -379.42357 -379.42357 -0.16744538 0.14011051 -0.85034676 0.20790011 -379.42357 0 36800 -379.42357 -379.42357 -0.65117257 -0.61797915 -0.28370984 -1.0518287 -379.42357 0 36900 -379.42357 -379.42357 -0.18279109 -0.34121103 -0.17974932 -0.027412908 -379.42357 0 37000 -379.42357 -379.42357 -0.35813044 -0.60859598 -0.42545976 -0.040335574 -379.42357 0 37071 -379.42357 -379.42357 -0.018193093 -0.016060826 -0.023622383 -0.014896068 -379.42357 0 Loop time of 1.96402 on 1 procs for 769 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.417663192 -379.423569475 -379.423569475 Force two-norm initial, final = 0.899417 3.41533e-05 Force max component initial, final = 0.868874 2.06573e-05 Final line search alpha, max atom move = 1 2.06573e-05 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5336 | 1.5336 | 1.5336 | 0.0 | 78.08 Neigh | 0.20389 | 0.20389 | 0.20389 | 0.0 | 10.38 Comm | 0.072097 | 0.072097 | 0.072097 | 0.0 | 3.67 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00087428 | 0.00087428 | 0.00087428 | 0.0 | 0.04 Other | | 0.1534 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 Neighbor list builds = 209 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37071 -379.56585 -379.56585 -298.37411 46.729479 64.136819 -1005.9886 -379.56585 0 37100 -379.57118 -379.57118 70.87114 239.03668 -9.1562439 -17.267012 -379.57118 0 37200 -379.57208 -379.57208 -8.2107058 -13.13377 2.261595 -13.759942 -379.57208 0 37300 -379.5721 -379.5721 0.94986186 0.83323801 0.96959515 1.0467524 -379.5721 0 37400 -379.5721 -379.5721 -0.14811817 -0.068837264 -0.12786258 -0.24765465 -379.5721 0 37500 -379.5721 -379.5721 -3.9095337e-05 0.00011112023 -9.7022087e-05 -0.00013138415 -379.5721 0 37600 -379.5721 -379.5721 -9.186592e-08 -7.2669154e-07 8.7083819e-07 -4.1974441e-07 -379.5721 0 37690 -379.5721 -379.5721 5.0513484e-11 2.0039633e-08 7.1283268e-09 -2.7016419e-08 -379.5721 0 Loop time of 1.36427 on 1 procs for 619 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 = -379.565852403 -379.572103752 -379.572103752 Force two-norm initial, final = 0.908453 3.5456e-11 Force max component initial, final = 0.879838 2.36314e-11 Final line search alpha, max atom move = 1 2.36314e-11 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1575 | 1.1575 | 1.1575 | 0.0 | 84.85 Neigh | 0.10773 | 0.10773 | 0.10773 | 0.0 | 7.90 Comm | 0.028024 | 0.028024 | 0.028024 | 0.0 | 2.05 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.05 Other | | 0.07014 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 106 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37690 -379.73687 -379.73687 -283.85656 153.00885 -46.676015 -957.90251 -379.73687 0 37700 -379.74157 -379.74157 -21.345165 -619.7544 183.88936 371.82955 -379.74157 0 37800 -379.74286 -379.74286 10.550936 16.438012 10.150794 5.0640023 -379.74286 0 37900 -379.74287 -379.74287 -0.26530145 -3.1102902 -0.87834514 3.1927311 -379.74287 0 38000 -379.74287 -379.74287 -0.079348848 0.058173291 0.0055904548 -0.30181029 -379.74287 0 38100 -379.74287 -379.74287 0.001055903 0.0049491995 -0.00038908978 -0.0013924006 -379.74287 0 38200 -379.74287 -379.74287 2.8230238e-06 0.00010488852 -6.5325983e-05 -3.109347e-05 -379.74287 0 38300 -379.74287 -379.74287 -5.0787971e-07 4.5786008e-06 -5.1407301e-06 -9.6150984e-07 -379.74287 0 38400 -379.74287 -379.74287 -2.2674646e-09 -3.639522e-08 -1.3938806e-08 4.3531632e-08 -379.74287 0 38466 -379.74287 -379.74287 -1.7932739e-08 -2.077804e-08 -2.3094999e-08 -9.9251783e-09 -379.74287 0 Loop time of 1.56784 on 1 procs for 776 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 = -379.736869909 -379.742869572 -379.742869572 Force two-norm initial, final = 0.881742 2.8634e-11 Force max component initial, final = 0.837393 2.01843e-11 Final line search alpha, max atom move = 1 2.01843e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3099 | 1.3099 | 1.3099 | 0.0 | 83.55 Neigh | 0.11801 | 0.11801 | 0.11801 | 0.0 | 7.53 Comm | 0.032832 | 0.032832 | 0.032832 | 0.0 | 2.09 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00084639 | 0.00084639 | 0.00084639 | 0.0 | 0.05 Other | | 0.106 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 Neighbor list builds = 72 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38466 -379.92044 -379.92044 -221.96246 300.70401 -68.779061 -897.81233 -379.92044 0 38500 -379.9252 -379.9252 -22.087476 -56.946608 55.955383 -65.271203 -379.9252 0 38600 -379.9258 -379.9258 2.6827758 4.4334103 18.577827 -14.96291 -379.9258 0 38700 -379.9258 -379.9258 -5.6527888 -5.6937844 -3.631693 -7.632889 -379.9258 0 38800 -379.9258 -379.9258 -0.002430105 0.0014394518 -0.0015674121 -0.0071623548 -379.9258 0 38900 -379.9258 -379.9258 2.3781497e-07 2.7118555e-06 7.2089754e-08 -2.0705004e-06 -379.9258 0 39000 -379.9258 -379.9258 7.2540644e-08 2.512124e-07 -7.1883677e-07 6.852463e-07 -379.9258 0 39100 -379.9258 -379.9258 1.0641827e-07 1.1332402e-07 1.0691961e-07 9.9011192e-08 -379.9258 0 39170 -379.9258 -379.9258 1.0429185e-08 8.9527428e-09 1.1318172e-08 1.101664e-08 -379.9258 0 Loop time of 1.42128 on 1 procs for 704 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 = -379.920436671 -379.92580436 -379.92580436 Force two-norm initial, final = 0.864228 1.59811e-11 Force max component initial, final = 0.784574 9.88973e-12 Final line search alpha, max atom move = 1 9.88973e-12 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2052 | 1.2052 | 1.2052 | 0.0 | 84.79 Neigh | 0.10091 | 0.10091 | 0.10091 | 0.0 | 7.10 Comm | 0.030752 | 0.030752 | 0.030752 | 0.0 | 2.16 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.05 Other | | 0.08355 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39170 -380.10464 -380.10464 -170.1242 414.15913 -16.628301 -907.90342 -380.10464 0 39200 -380.10917 -380.10917 -22.511038 -30.573519 1.3961783 -38.355773 -380.10917 0 39300 -380.10949 -380.10949 1.9169603 3.4323726 3.1744729 -0.85596448 -380.10949 0 39400 -380.1095 -380.1095 -0.051668699 -0.31200311 0.048324894 0.10867212 -380.1095 0 39500 -380.1095 -380.1095 -0.42045605 -0.84813432 0.3829805 -0.79621433 -380.1095 0 39600 -380.1095 -380.1095 -0.017862175 -0.0073701977 -0.037215208 -0.0090011182 -380.1095 0 39700 -380.1095 -380.1095 -0.0004445217 9.2544649e-05 -0.00036910565 -0.0010570041 -380.1095 0 39727 -380.1095 -380.1095 0.00054062622 0.0052794225 -0.0015567059 -0.0021008379 -380.1095 0 Loop time of 1.22477 on 1 procs for 557 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 = -380.104641557 -380.109496881 -380.109496881 Force two-norm initial, final = 0.902505 5.16296e-06 Force max component initial, final = 0.793193 4.60973e-06 Final line search alpha, max atom move = 1 4.60973e-06 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0335 | 1.0335 | 1.0335 | 0.0 | 84.39 Neigh | 0.072975 | 0.072975 | 0.072975 | 0.0 | 5.96 Comm | 0.037464 | 0.037464 | 0.037464 | 0.0 | 3.06 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.05 Other | | 0.08004 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 39727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39727 -380.27895 -380.27895 -168.6386 410.95885 66.389439 -983.2641 -380.27895 0 39800 -380.28326 -380.28326 73.869763 48.493008 103.94549 69.170789 -380.28326 0 39900 -380.2833 -380.2833 0.15132055 -0.38889855 -0.0043755106 0.84723572 -380.2833 0 40000 -380.2833 -380.2833 -0.15990055 0.10756988 0.20002225 -0.78729377 -380.2833 0 40100 -380.2833 -380.2833 -0.0029921011 0.010084554 -0.012880335 -0.0061805218 -380.2833 0 40200 -380.2833 -380.2833 -6.3909671e-05 -5.8092043e-05 -8.4459211e-05 -4.9177759e-05 -380.2833 0 40300 -380.2833 -380.2833 -8.0536898e-08 -4.9899405e-08 7.1140546e-08 -2.6285183e-07 -380.2833 0 40400 -380.2833 -380.2833 1.2325145e-08 1.5006092e-08 8.6374592e-09 1.3331883e-08 -380.2833 0 40492 -380.2833 -380.2833 1.0087656e-08 8.0879861e-09 1.5129328e-08 7.0456545e-09 -380.2833 0 Loop time of 1.43867 on 1 procs for 765 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 = -380.27894552 -380.28329825 -380.28329825 Force two-norm initial, final = 0.956921 1.6353e-11 Force max component initial, final = 0.858887 1.32143e-11 Final line search alpha, max atom move = 1 1.32143e-11 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2553 | 1.2553 | 1.2553 | 0.0 | 87.26 Neigh | 0.044217 | 0.044217 | 0.044217 | 0.0 | 3.07 Comm | 0.04792 | 0.04792 | 0.04792 | 0.0 | 3.33 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.05 Other | | 0.09028 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 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 : 40492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40492 -380.43443 -380.43443 -229.51408 193.81053 104.77011 -987.12288 -380.43443 0 40500 -380.43669 -380.43669 7.9587402 84.775652 -39.834653 -21.064778 -380.43669 0 40600 -380.43775 -380.43775 -0.61398823 -1.9801246 0.39542343 -0.25726352 -380.43775 0 40700 -380.43775 -380.43775 -0.214516 1.2238272 -1.698079 -0.16929613 -380.43775 0 40800 -380.43775 -380.43775 -0.02162232 0.0039709426 -0.038268826 -0.030569077 -380.43775 0 40900 -380.43775 -380.43775 0.010358612 0.013396685 0.012395473 0.0052836766 -380.43775 0 41000 -380.43775 -380.43775 8.4615705e-05 0.0011525038 -0.0013046011 0.00040594442 -380.43775 0 41100 -380.43775 -380.43775 2.3361851e-05 9.2222333e-05 -7.3333164e-05 5.1196384e-05 -380.43775 0 41200 -380.43775 -380.43775 4.9998674e-07 1.045306e-05 1.2752943e-05 -2.1706043e-05 -380.43775 0 41300 -380.43775 -380.43775 -1.8031472e-08 1.3302497e-07 -1.5986715e-08 -1.7113267e-07 -380.43775 0 41369 -380.43775 -380.43775 6.2845006e-09 1.9690204e-08 -3.4034587e-09 2.566756e-09 -380.43775 0 Loop time of 1.77461 on 1 procs for 877 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 = -380.434425884 -380.437754518 -380.437754518 Force two-norm initial, final = 0.902351 1.83374e-11 Force max component initial, final = 0.862146 1.71903e-11 Final line search alpha, max atom move = 1 1.71903e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5844 | 1.5844 | 1.5844 | 0.0 | 89.28 Neigh | 0.033708 | 0.033708 | 0.033708 | 0.0 | 1.90 Comm | 0.036032 | 0.036032 | 0.036032 | 0.0 | 2.03 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.01 Modify | 0.00099921 | 0.00099921 | 0.00099921 | 0.0 | 0.06 Other | | 0.1192 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36006 ave 36006 max 36006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36006 Ave neighs/atom = 310.397 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 : 41369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41369 -380.56428 -380.56428 -330.87447 -211.45177 80.192093 -861.36373 -380.56428 0 41400 -380.56616 -380.56616 -4.0137696 -0.516572 -13.974155 2.4494184 -380.56616 0 41500 -380.56633 -380.56633 -2.9783695 -3.7176129 -3.3348589 -1.8826367 -380.56633 0 41600 -380.56633 -380.56633 -0.39676363 -0.62616543 -0.084369595 -0.47975586 -380.56633 0 41700 -380.56633 -380.56633 -0.035950991 0.031045925 -0.1957046 0.056805706 -380.56633 0 41800 -380.56633 -380.56633 -0.98185647 -0.88927775 -1.4494824 -0.60680925 -380.56633 0 41900 -380.56633 -380.56633 -0.0033461314 -0.0044175111 -0.0037547846 -0.0018660985 -380.56633 0 42000 -380.56633 -380.56633 -8.8339001e-06 7.3941734e-05 1.0351722e-05 -0.00011079516 -380.56633 0 42040 -380.56633 -380.56633 1.6557468e-05 8.5188272e-05 1.7619488e-05 -5.3135356e-05 -380.56633 0 Loop time of 1.73487 on 1 procs for 671 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 = -380.564284771 -380.566331439 -380.566331439 Force two-norm initial, final = 0.790681 9.55466e-08 Force max component initial, final = 0.7522 7.43769e-08 Final line search alpha, max atom move = 1 7.43769e-08 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4509 | 1.4509 | 1.4509 | 0.0 | 83.63 Neigh | 0.10663 | 0.10663 | 0.10663 | 0.0 | 6.15 Comm | 0.0635 | 0.0635 | 0.0635 | 0.0 | 3.66 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.05 Other | | 0.1128 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36030 ave 36030 max 36030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36030 Ave neighs/atom = 310.603 Neighbor list builds = 88 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42040 -380.66419 -380.66419 -357.51228 -509.86597 104.3355 -667.00635 -380.66419 0 42100 -380.66526 -380.66526 3.7784849 16.684156 -1.4378527 -3.9108486 -380.66526 0 42200 -380.6653 -380.6653 -3.9653342 -4.6957455 -5.1861847 -2.0140722 -380.6653 0 42300 -380.6653 -380.6653 4.1283823 4.6017878 5.3466904 2.4366688 -380.6653 0 42400 -380.6653 -380.6653 0.020600389 -0.054359895 0.20772915 -0.091568091 -380.6653 0 42500 -380.6653 -380.6653 -0.0026527681 -0.00053526187 -0.00055869823 -0.0068643443 -380.6653 0 42600 -380.6653 -380.6653 0.00022975921 0.00020768677 0.00019630503 0.00028528584 -380.6653 0 42700 -380.6653 -380.6653 -1.0818672e-06 -1.769078e-06 -2.3150343e-06 8.3851058e-07 -380.6653 0 42800 -380.6653 -380.6653 -1.129941e-08 3.1570687e-07 1.5304732e-08 -3.6490984e-07 -380.6653 0 42804 -380.6653 -380.6653 -7.9773341e-08 -9.9024621e-08 -8.3167988e-08 -5.7127413e-08 -380.6653 0 Loop time of 1.61766 on 1 procs for 764 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 = -380.664188844 -380.66530294 -380.66530294 Force two-norm initial, final = 0.744984 1.68607e-10 Force max component initial, final = 0.582354 8.64557e-11 Final line search alpha, max atom move = 1 8.64557e-11 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4325 | 1.4325 | 1.4325 | 0.0 | 88.56 Neigh | 0.042342 | 0.042342 | 0.042342 | 0.0 | 2.62 Comm | 0.031946 | 0.031946 | 0.031946 | 0.0 | 1.97 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.01 Modify | 0.00091696 | 0.00091696 | 0.00091696 | 0.0 | 0.06 Other | | 0.1097 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 42804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42804 -380.73299 -380.73299 -325.34353 -666.48115 170.90028 -480.4497 -380.73299 0 42900 -380.73363 -380.73363 1.6737186 0.50424302 1.4495785 3.0673343 -380.73363 0 43000 -380.73363 -380.73363 0.14228772 0.15082778 0.15864547 0.1173899 -380.73363 0 43100 -380.73363 -380.73363 0.0092694188 0.01216414 -0.00049856761 0.016142684 -380.73363 0 43200 -380.73363 -380.73363 0.00011983059 0.00017953405 2.3338053e-05 0.00015661967 -380.73363 0 43300 -380.73363 -380.73363 -2.9603521e-09 -2.6378226e-09 1.1340093e-09 -7.377243e-09 -380.73363 0 43400 -380.73363 -380.73363 -5.2337094e-09 -5.4863926e-09 -4.0270325e-09 -6.1877032e-09 -380.73363 0 43405 -380.73363 -380.73363 3.8593685e-09 7.2788344e-09 2.4144416e-09 1.8848295e-09 -380.73363 0 Loop time of 1.17898 on 1 procs for 601 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 = -380.73299272 -380.733628038 -380.733628038 Force two-norm initial, final = 0.735152 7.78927e-12 Force max component initial, final = 0.581759 6.35441e-12 Final line search alpha, max atom move = 1 6.35441e-12 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99964 | 0.99964 | 0.99964 | 0.0 | 84.79 Neigh | 0.057831 | 0.057831 | 0.057831 | 0.0 | 4.91 Comm | 0.049623 | 0.049623 | 0.049623 | 0.0 | 4.21 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.06 Other | | 0.07106 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 43405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43405 -380.77259 -380.77259 -243.83773 -696.23804 263.01692 -298.29207 -380.77259 0 43500 -380.77296 -380.77296 -11.241373 -6.9391415 -11.408845 -15.376131 -380.77296 0 43600 -380.77296 -380.77296 2.6097511 2.6785735 3.0151453 2.1355346 -380.77296 0 43700 -380.77296 -380.77296 -0.58684757 -0.8068142 0.032942476 -0.98667098 -380.77296 0 43800 -380.77296 -380.77296 0.028783293 0.13210564 -0.15545051 0.10969475 -380.77296 0 43900 -380.77296 -380.77296 0.064854989 -0.02368609 0.16552354 0.052727516 -380.77296 0 44000 -380.77296 -380.77296 0.019064405 0.024340103 0.010802583 0.02205053 -380.77296 0 44100 -380.77296 -380.77296 0.021057932 0.0091091813 0.042140832 0.011923782 -380.77296 0 44200 -380.77296 -380.77296 -0.00012402715 -0.00014989402 3.6305836e-05 -0.00025849326 -380.77296 0 44300 -380.77296 -380.77296 -1.2890565e-06 -1.3991588e-06 -1.1998799e-06 -1.2681309e-06 -380.77296 0 44400 -380.77296 -380.77296 -7.9138088e-09 -6.3025004e-09 -1.1797976e-08 -5.6409502e-09 -380.77296 0 44475 -380.77296 -380.77296 4.3874297e-09 1.7221043e-09 8.0625541e-10 1.0633929e-08 -380.77296 0 Loop time of 1.96146 on 1 procs for 1070 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 = -380.772588183 -380.772957773 -380.772957773 Force two-norm initial, final = 0.700713 1.03065e-11 Force max component initial, final = 0.607598 9.27928e-12 Final line search alpha, max atom move = 1 9.27928e-12 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7731 | 1.7731 | 1.7731 | 0.0 | 90.40 Neigh | 0.015451 | 0.015451 | 0.015451 | 0.0 | 0.79 Comm | 0.042313 | 0.042313 | 0.042313 | 0.0 | 2.16 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.01 Modify | 0.0011683 | 0.0011683 | 0.0011683 | 0.0 | 0.06 Other | | 0.1291 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 44475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44475 -380.78534 -380.78534 -92.762773 -550.04582 373.49295 -101.73545 -380.78534 0 44500 -380.78552 -380.78552 6.1168186 16.492216 1.3961553 0.46208483 -380.78552 0 44600 -380.78553 -380.78553 12.022656 13.814155 5.5488647 16.70495 -380.78553 0 44700 -380.78554 -380.78554 -1.3941664 -0.90256333 -0.77857964 -2.5013563 -380.78554 0 44800 -380.78554 -380.78554 -0.41568286 -0.39140929 -0.68861387 -0.16702542 -380.78554 0 44900 -380.78554 -380.78554 0.2859549 0.39915037 -0.59144715 1.0501615 -380.78554 0 45000 -380.78554 -380.78554 -0.00098976082 -0.29623627 0.078260413 0.21500657 -380.78554 0 45100 -380.78554 -380.78554 0.0480963 0.061032896 0.042350897 0.040905107 -380.78554 0 45200 -380.78554 -380.78554 -0.0016815289 -0.0012294318 -0.0014717709 -0.0023433841 -380.78554 0 45245 -380.78554 -380.78554 -5.9367015e-05 -8.1734562e-05 7.4924704e-05 -0.00017129119 -380.78554 0 Loop time of 1.29813 on 1 procs for 770 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.785344602 -380.785536274 -380.785536274 Force two-norm initial, final = 0.587109 5.54806e-07 Force max component initial, final = 0.479934 1.49452e-07 Final line search alpha, max atom move = 1 1.49452e-07 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1361 | 1.1361 | 1.1361 | 0.0 | 87.52 Neigh | 0.045116 | 0.045116 | 0.045116 | 0.0 | 3.48 Comm | 0.03097 | 0.03097 | 0.03097 | 0.0 | 2.39 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.06 Other | | 0.08487 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 64 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45245 -380.7813 -380.7813 32.506137 18.537582 45.88422 33.096608 -380.7813 0 45300 -380.7813 -380.7813 -0.40240727 -0.50320964 0.38687201 -1.0908842 -380.7813 0 45400 -380.7813 -380.7813 0.15451794 -0.09135444 0.048567124 0.50634113 -380.7813 0 45500 -380.7813 -380.7813 -0.021037297 -0.015453197 0.0002127591 -0.047871452 -380.7813 0 45600 -380.7813 -380.7813 0.0015722373 0.0015597816 0.001497823 0.0016591072 -380.7813 0 45658 -380.7813 -380.7813 -0.00026324805 -0.00037428813 -0.0001435226 -0.00027193343 -380.7813 0 Loop time of 0.797429 on 1 procs for 413 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 = -380.781301548 -380.781304071 -380.781304071 Force two-norm initial, final = 0.0520809 4.34069e-07 Force max component initial, final = 0.040033 3.26566e-07 Final line search alpha, max atom move = 1 3.26566e-07 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73326 | 0.73326 | 0.73326 | 0.0 | 91.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015501 | 0.015501 | 0.015501 | 0.0 | 1.94 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.06 Other | | 0.04813 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45658 -380.7684 -380.7684 93.256206 -290.63507 475.5544 94.849279 -380.7684 0 45700 -380.76854 -380.76854 -1.6220036 -2.3968852 1.9956434 -4.464769 -380.76854 0 45800 -380.76854 -380.76854 -2.1468202 0.12440654 0.69330898 -7.2581761 -380.76854 0 45900 -380.76854 -380.76854 -0.023304141 -0.0411149 -0.033118282 0.0043207607 -380.76854 0 46000 -380.76854 -380.76854 0.0031648254 0.0029395878 0.0028915756 0.0036633126 -380.76854 0 46100 -380.76854 -380.76854 -1.7262028e-05 3.2633253e-05 -6.0473486e-05 -2.3945851e-05 -380.76854 0 46180 -380.76854 -380.76854 -7.2340299e-08 -5.5370944e-08 -6.0829322e-08 -1.0082063e-07 -380.76854 0 Loop time of 1.25831 on 1 procs for 522 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.768403056 -380.768541609 -380.768541609 Force two-norm initial, final = 0.493514 1.45066e-10 Force max component initial, final = 0.41492 8.79696e-11 Final line search alpha, max atom move = 1 8.79696e-11 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1356 | 1.1356 | 1.1356 | 0.0 | 90.25 Neigh | 0.012151 | 0.012151 | 0.012151 | 0.0 | 0.97 Comm | 0.036244 | 0.036244 | 0.036244 | 0.0 | 2.88 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.05 Other | | 0.07362 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 46180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46180 -380.73262 -380.73262 264.16194 -26.953657 551.89004 267.54944 -380.73262 0 46200 -380.73283 -380.73283 -57.949242 -79.451003 -56.793035 -37.60369 -380.73283 0 46300 -380.73286 -380.73286 -1.617087 -0.18495909 -4.713139 0.046836927 -380.73286 0 46400 -380.73286 -380.73286 -0.33266659 -1.9503513 0.85657377 0.095777707 -380.73286 0 46500 -380.73286 -380.73286 0.04017628 0.034682881 0.032964936 0.052881023 -380.73286 0 46600 -380.73286 -380.73286 -0.0024897504 -0.0015058741 -0.0066790198 0.00071564272 -380.73286 0 46700 -380.73286 -380.73286 -0.0035067316 -0.002132584 -0.0053127407 -0.0030748699 -380.73286 0 46800 -380.73286 -380.73286 -0.00015832466 -0.00013019 -8.4326505e-05 -0.00026045747 -380.73286 0 46900 -380.73286 -380.73286 -2.7174727e-07 9.3292384e-06 -1.2569521e-05 2.4250404e-06 -380.73286 0 46931 -380.73286 -380.73286 1.8310464e-05 1.8284822e-05 1.7126462e-05 1.9520108e-05 -380.73286 0 Loop time of 2.01823 on 1 procs for 751 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 = -380.732622797 -380.732864772 -380.732864772 Force two-norm initial, final = 0.536889 2.99335e-08 Force max component initial, final = 0.481554 1.70345e-08 Final line search alpha, max atom move = 1 1.70345e-08 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7043 | 1.7043 | 1.7043 | 0.0 | 84.45 Neigh | 0.088857 | 0.088857 | 0.088857 | 0.0 | 4.40 Comm | 0.056862 | 0.056862 | 0.056862 | 0.0 | 2.82 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.01 Modify | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.05 Other | | 0.1671 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 46931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46931 -380.67865 -380.67865 384.6562 147.44998 571.88905 434.62958 -380.67865 0 47000 -380.67922 -380.67922 -4.8336056 -4.7880045 -3.717968 -5.9948442 -380.67922 0 47100 -380.67923 -380.67923 -0.66428607 1.3288696 -2.0785956 -1.2431323 -380.67923 0 47200 -380.67923 -380.67923 2.0235335 1.0294118 2.5021624 2.5390264 -380.67923 0 47300 -380.67923 -380.67923 -0.03833029 -0.087421935 -0.23053276 0.20296383 -380.67923 0 47400 -380.67923 -380.67923 -0.093591805 0.014474891 -0.16616263 -0.12908768 -380.67923 0 47500 -380.67923 -380.67923 -0.022000211 0.077337944 -0.14503169 0.0016931146 -380.67923 0 47600 -380.67923 -380.67923 -0.012218099 0.031539848 -0.05468672 -0.013507423 -380.67923 0 47700 -380.67923 -380.67923 -0.00036364645 -0.00069297754 -0.00087482692 0.0004768651 -380.67923 0 47800 -380.67923 -380.67923 5.7038919e-06 6.5727731e-06 3.4351044e-06 7.1037983e-06 -380.67923 0 47900 -380.67923 -380.67923 5.4827649e-07 4.5349381e-07 6.1299872e-07 5.7833695e-07 -380.67923 0 47982 -380.67923 -380.67923 2.3754796e-09 7.0109277e-10 3.7022795e-10 6.0551181e-09 -380.67923 0 Loop time of 2.4675 on 1 procs for 1051 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.678652548 -380.679234069 -380.679234069 Force two-norm initial, final = 0.643615 6.11904e-12 Force max component initial, final = 0.499097 5.28519e-12 Final line search alpha, max atom move = 1 5.28519e-12 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1961 | 2.1961 | 2.1961 | 0.0 | 89.00 Neigh | 0.026546 | 0.026546 | 0.026546 | 0.0 | 1.08 Comm | 0.054902 | 0.054902 | 0.054902 | 0.0 | 2.22 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.0011945 | 0.0011945 | 0.0011945 | 0.0 | 0.05 Other | | 0.1885 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 47982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47982 -380.61531 -380.61531 400.51846 114.71423 519.84833 566.99283 -380.61531 0 48000 -380.61628 -380.61628 -43.931397 -43.883217 -40.746113 -47.164862 -380.61628 0 48100 -380.61647 -380.61647 0.55110629 2.7815348 -3.7123935 2.5841776 -380.61647 0 48200 -380.61647 -380.61647 3.1198465 4.2929932 1.8591031 3.2074432 -380.61647 0 48300 -380.61647 -380.61647 1.6346756 2.9254759 -0.33748759 2.3160385 -380.61647 0 48400 -380.61647 -380.61647 -0.0083458833 -0.038604877 -0.024045793 0.03761302 -380.61647 0 48500 -380.61647 -380.61647 -0.0032786635 0.0016474236 -0.00065011695 -0.010833297 -380.61647 0 48600 -380.61647 -380.61647 0.024764754 0.017005573 0.041347954 0.015940735 -380.61647 0 48700 -380.61647 -380.61647 -0.0001694824 0.011066411 -0.0038178787 -0.0077569791 -380.61647 0 48800 -380.61647 -380.61647 -1.8964429e-07 -2.9343495e-06 4.1005757e-06 -1.735159e-06 -380.61647 0 48900 -380.61647 -380.61647 -3.0450675e-09 -2.6599933e-09 -2.0164671e-09 -4.4587421e-09 -380.61647 0 48929 -380.61647 -380.61647 -1.4133311e-09 -3.9562205e-09 -2.2436216e-09 1.9598488e-09 -380.61647 0 Loop time of 2.51126 on 1 procs for 947 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.615312062 -380.616474 -380.616474 Force two-norm initial, final = 0.686784 4.65941e-12 Force max component initial, final = 0.494959 3.45491e-12 Final line search alpha, max atom move = 1 3.45491e-12 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.103 | 2.103 | 2.103 | 0.0 | 83.74 Neigh | 0.11678 | 0.11678 | 0.11678 | 0.0 | 4.65 Comm | 0.083849 | 0.083849 | 0.083849 | 0.0 | 3.34 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.0010951 | 0.0010951 | 0.0010951 | 0.0 | 0.04 Other | | 0.2063 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36050 ave 36050 max 36050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36050 Ave neighs/atom = 310.776 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 : 48929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48929 -380.55064 -380.55064 221.36101 -273.29494 403.14877 534.22919 -380.55064 0 49000 -380.55176 -380.55176 -12.959712 -3.7982028 -17.938159 -17.142775 -380.55176 0 49100 -380.5518 -380.5518 0.74917628 1.8963147 1.1219693 -0.77075518 -380.5518 0 49200 -380.5518 -380.5518 -0.52273499 -0.72527213 -0.29049569 -0.55243715 -380.5518 0 49300 -380.5518 -380.5518 0.0047602845 0.0064329736 0.0027397774 0.0051081023 -380.5518 0 49400 -380.5518 -380.5518 -2.122076e-05 1.7863541e-05 7.7009743e-05 -0.00015853556 -380.5518 0 49500 -380.5518 -380.5518 -2.8846261e-06 -2.3582672e-05 -7.0889852e-06 2.2017779e-05 -380.5518 0 49600 -380.5518 -380.5518 6.0312066e-10 -2.7548612e-09 -3.5240088e-08 3.9804311e-08 -380.5518 0 49632 -380.5518 -380.5518 -5.3957408e-09 -1.821383e-08 -3.0961213e-08 3.2987821e-08 -380.5518 0 Loop time of 2.07772 on 1 procs for 703 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 = -380.55064218 -380.551804437 -380.551804437 Force two-norm initial, final = 0.639057 7.23018e-11 Force max component initial, final = 0.466495 2.88027e-11 Final line search alpha, max atom move = 1 2.88027e-11 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8581 | 1.8581 | 1.8581 | 0.0 | 89.43 Neigh | 0.054388 | 0.054388 | 0.054388 | 0.0 | 2.62 Comm | 0.043722 | 0.043722 | 0.043722 | 0.0 | 2.10 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Modify | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 0.04 Other | | 0.1205 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36050 ave 36050 max 36050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36050 Ave neighs/atom = 310.776 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 : 49632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49632 -380.48876 -380.48876 57.928775 -543.20162 284.75341 432.23453 -380.48876 0 49700 -380.4896 -380.4896 -1.7809572 -0.37770672 -2.4019266 -2.5632382 -380.4896 0 49800 -380.48961 -380.48961 2.4787236 4.8549234 1.1784115 1.402836 -380.48961 0 49900 -380.48961 -380.48961 0.047432687 0.090166146 0.02041482 0.031717094 -380.48961 0 49983 -380.48961 -380.48961 -0.080990026 -0.07913983 -0.084508621 -0.079321627 -380.48961 0 Loop time of 0.722288 on 1 procs for 351 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 = -380.488763131 -380.489609962 -380.489609962 Force two-norm initial, final = 0.65978 0.000146121 Force max component initial, final = 0.474415 7.37995e-05 Final line search alpha, max atom move = 1 7.37995e-05 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61605 | 0.61605 | 0.61605 | 0.0 | 85.29 Neigh | 0.032446 | 0.032446 | 0.032446 | 0.0 | 4.49 Comm | 0.01525 | 0.01525 | 0.01525 | 0.0 | 2.11 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.01 Modify | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.06 Other | | 0.05802 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35986 ave 35986 max 35986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35986 Ave neighs/atom = 310.224 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 : 49983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49983 -380.43831 -380.43831 15.257854 -471.8559 181.19214 336.43732 -380.43831 0 50000 -380.43873 -380.43873 98.557584 175.00248 25.517534 95.152737 -380.43873 0 50100 -380.43883 -380.43883 -0.29991785 -5.5020863 -1.9800774 6.5824102 -380.43883 0 50200 -380.43883 -380.43883 -1.3983362 -2.5857052 -2.0928901 0.48358662 -380.43883 0 50300 -380.43883 -380.43883 0.40985723 -0.32034879 0.50914163 1.0407789 -380.43883 0 50400 -380.43883 -380.43883 0.029231545 -0.0096394432 0.039986681 0.057347395 -380.43883 0 50500 -380.43883 -380.43883 0.038056891 0.12002679 -0.074273967 0.068417854 -380.43883 0 50600 -380.43883 -380.43883 0.00046064212 1.2738078e-05 0.001962569 -0.00059338074 -380.43883 0 50687 -380.43883 -380.43883 -2.6593726e-06 0.00020527667 -4.0535115e-05 -0.00017271968 -380.43883 0 Loop time of 1.65371 on 1 procs for 704 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 = -380.438308519 -380.438834745 -380.438834745 Force two-norm initial, final = 0.533383 2.63666e-07 Force max component initial, final = 0.412136 1.79359e-07 Final line search alpha, max atom move = 1 1.79359e-07 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4642 | 1.4642 | 1.4642 | 0.0 | 88.54 Neigh | 0.044034 | 0.044034 | 0.044034 | 0.0 | 2.66 Comm | 0.046597 | 0.046597 | 0.046597 | 0.0 | 2.82 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.05 Other | | 0.09792 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35978 ave 35978 max 35978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35978 Ave neighs/atom = 310.155 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 : 50687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50687 -380.40895 -380.40895 6.7980973 -259.5869 73.328341 206.65285 -380.40895 0 50700 -380.40909 -380.40909 -9.8445881 -5.3078676 -12.897492 -11.328405 -380.40909 0 50800 -380.40913 -380.40913 -1.2152815 1.1451742 -5.5379323 0.74691366 -380.40913 0 50900 -380.40914 -380.40914 -0.984574 -2.0100409 0.53531662 -1.4789978 -380.40914 0 51000 -380.40914 -380.40914 0.40173269 -0.035436669 -0.45238802 1.6930228 -380.40914 0 51100 -380.40914 -380.40914 -0.074830641 -0.079307951 -0.097503351 -0.047680619 -380.40914 0 51200 -380.40914 -380.40914 -0.00051669461 -0.00064085965 -0.00081910622 -9.0117971e-05 -380.40914 0 51237 -380.40914 -380.40914 0.0026849821 -0.00022806425 0.0042705395 0.004012471 -380.40914 0 Loop time of 1.38785 on 1 procs for 550 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 = -380.408947591 -380.409136458 -380.409136458 Force two-norm initial, final = 0.298512 5.30562e-06 Force max component initial, final = 0.226744 3.7302e-06 Final line search alpha, max atom move = 1 3.7302e-06 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2224 | 1.2224 | 1.2224 | 0.0 | 88.08 Neigh | 0.031183 | 0.031183 | 0.031183 | 0.0 | 2.25 Comm | 0.033824 | 0.033824 | 0.033824 | 0.0 | 2.44 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.05 Other | | 0.09955 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 51237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51237 -380.40597 -380.40597 -9.0838536 -15.308615 -42.488423 30.545478 -380.40597 0 51300 -380.406 -380.406 -3.7366373 -7.2298065 -4.2264489 0.24634364 -380.406 0 51400 -380.406 -380.406 -0.33263359 -0.66798536 -0.28966892 -0.040246496 -380.406 0 51500 -380.406 -380.406 0.7108553 0.66902489 0.55410677 0.90943422 -380.406 0 51600 -380.406 -380.406 0.00056256315 0.011274854 -0.026598917 0.017011752 -380.406 0 51662 -380.406 -380.406 -0.00031859246 -0.0016207246 0.0041647892 -0.003499842 -380.406 0 Loop time of 0.880909 on 1 procs for 425 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 = -380.405970622 -380.406000631 -380.406000631 Force two-norm initial, final = 0.0497826 5.82996e-06 Force max component initial, final = 0.037114 3.63804e-06 Final line search alpha, max atom move = 1 3.63804e-06 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79573 | 0.79573 | 0.79573 | 0.0 | 90.33 Neigh | 0.013716 | 0.013716 | 0.013716 | 0.0 | 1.56 Comm | 0.017522 | 0.017522 | 0.017522 | 0.0 | 1.99 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00048137 | 0.00048137 | 0.00048137 | 0.0 | 0.05 Other | | 0.05337 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35954 ave 35954 max 35954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35954 Ave neighs/atom = 309.948 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51662 -380.4288 -380.4288 -40.148489 217.31099 -159.11827 -178.63818 -380.4288 0 51700 -380.42901 -380.42901 3.0503411 10.013934 -4.0728762 3.2099657 -380.42901 0 51800 -380.42902 -380.42902 0.92080682 -5.0569303 0.34057793 7.4787728 -380.42902 0 51900 -380.42902 -380.42902 -0.74468807 1.4688172 1.4464909 -5.1493723 -380.42902 0 52000 -380.42902 -380.42902 -0.94200534 -0.99883539 -0.94813773 -0.87904289 -380.42902 0 52100 -380.42902 -380.42902 -0.16528145 -0.11139281 -0.25996792 -0.12448361 -380.42902 0 52200 -380.42902 -380.42902 -0.035983142 0.064861254 -0.078830699 -0.093979979 -380.42902 0 52300 -380.42902 -380.42902 -0.0060548469 -0.0098785717 -0.00084272944 -0.0074432397 -380.42902 0 52400 -380.42902 -380.42902 -0.00046886201 -0.00013350484 -0.00037266574 -0.00090041546 -380.42902 0 52472 -380.42902 -380.42902 -1.2384598e-06 1.1381485e-05 5.6863753e-06 -2.078324e-05 -380.42902 0 Loop time of 2.27595 on 1 procs for 810 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 = -380.428801896 -380.429024914 -380.429024914 Force two-norm initial, final = 0.285428 2.13645e-08 Force max component initial, final = 0.189821 1.81553e-08 Final line search alpha, max atom move = 1 1.81553e-08 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0624 | 2.0624 | 2.0624 | 0.0 | 90.62 Neigh | 0.034536 | 0.034536 | 0.034536 | 0.0 | 1.52 Comm | 0.048038 | 0.048038 | 0.048038 | 0.0 | 2.11 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.0010245 | 0.0010245 | 0.0010245 | 0.0 | 0.05 Other | | 0.1297 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 52472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52472 -380.47178 -380.47178 -96.825428 379.87519 -274.07024 -396.28124 -380.47178 0 52500 -380.47242 -380.47242 3.8597002 8.0273115 -0.4585798 4.010369 -380.47242 0 52600 -380.47249 -380.47249 -6.8184408 -7.1451777 -7.4498104 -5.8603342 -380.47249 0 52700 -380.47249 -380.47249 -0.26143223 -0.0071348444 -0.48978633 -0.2873755 -380.47249 0 52800 -380.47249 -380.47249 -0.0068928155 0.011203854 -0.0088183732 -0.023063928 -380.47249 0 52900 -380.47249 -380.47249 -0.010809778 -0.0091482071 -0.013258555 -0.010022573 -380.47249 0 53000 -380.47249 -380.47249 -0.00011279977 -0.00024467451 -0.00037753499 0.0002838102 -380.47249 0 53100 -380.47249 -380.47249 -1.822207e-05 -1.5404802e-05 -2.1794454e-05 -1.7466955e-05 -380.47249 0 53200 -380.47249 -380.47249 -6.0104674e-08 -4.5173015e-08 -2.1177078e-08 -1.1396393e-07 -380.47249 0 53283 -380.47249 -380.47249 8.8695301e-09 8.1226502e-09 7.2345847e-09 1.1251355e-08 -380.47249 0 Loop time of 1.91695 on 1 procs for 811 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 = -380.471783969 -380.472490838 -380.472490838 Force two-norm initial, final = 0.540878 1.47189e-11 Force max component initial, final = 0.346134 9.82884e-12 Final line search alpha, max atom move = 1 9.82884e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6783 | 1.6783 | 1.6783 | 0.0 | 87.55 Neigh | 0.060317 | 0.060317 | 0.060317 | 0.0 | 3.15 Comm | 0.046457 | 0.046457 | 0.046457 | 0.0 | 2.42 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.0010433 | 0.0010433 | 0.0010433 | 0.0 | 0.05 Other | | 0.1306 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 53283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53283 -380.52711 -380.52711 -232.07242 308.50204 -397.83833 -606.88098 -380.52711 0 53300 -380.52819 -380.52819 141.05103 135.91871 134.61223 152.62216 -380.52819 0 53400 -380.52839 -380.52839 4.9990489 -2.7348854 -8.1670694 25.899101 -380.52839 0 53500 -380.52842 -380.52842 -7.2161612 1.2726395 -0.87007607 -22.051047 -380.52842 0 53600 -380.52842 -380.52842 -1.064017 -3.7569698 -2.4057502 2.9706691 -380.52842 0 53700 -380.52842 -380.52842 -0.10812972 -0.071508244 -0.099873341 -0.15300758 -380.52842 0 53800 -380.52842 -380.52842 0.011560912 0.0088533343 0.016715969 0.0091134326 -380.52842 0 53900 -380.52842 -380.52842 -0.00034755671 0.0012406492 -0.0053639367 0.0030806174 -380.52842 0 54000 -380.52842 -380.52842 -1.9219534e-05 -0.00010974325 0.0001039594 -5.1874751e-05 -380.52842 0 54099 -380.52842 -380.52842 7.9425997e-09 1.1909379e-08 6.67493e-09 5.2434904e-09 -380.52842 0 Loop time of 2.18163 on 1 procs for 816 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 = -380.527105531 -380.528419279 -380.528419279 Force two-norm initial, final = 0.696542 1.84883e-11 Force max component initial, final = 0.53003 1.03966e-11 Final line search alpha, max atom move = 1 1.03966e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.727 | 1.727 | 1.727 | 0.0 | 79.16 Neigh | 0.25533 | 0.25533 | 0.25533 | 0.0 | 11.70 Comm | 0.051975 | 0.051975 | 0.051975 | 0.0 | 2.38 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.0011692 | 0.0011692 | 0.0011692 | 0.0 | 0.05 Other | | 0.1459 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 Neighbor list builds = 252 Dangerous builds = 199 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54099 -380.58955 -380.58955 -440.57666 -35.145856 -533.7603 -752.82381 -380.58955 0 54100 -380.58966 -380.58966 132.88747 358.70434 52.439191 -12.481136 -380.58966 0 54200 -380.59123 -380.59123 -8.3631478 1.0195909 -10.097188 -16.011846 -380.59123 0 54300 -380.59125 -380.59125 -1.5771383 3.4234542 -0.90343613 -7.2514329 -380.59125 0 54400 -380.59125 -380.59125 0.057388362 -0.069567605 -0.021565412 0.2632981 -380.59125 0 54500 -380.59125 -380.59125 -0.099330767 -0.11625805 -0.06369597 -0.11803828 -380.59125 0 54600 -380.59125 -380.59125 -0.0071058366 -0.0086378447 -0.0058754089 -0.0068042561 -380.59125 0 54700 -380.59125 -380.59125 9.1722769e-05 0.00083240459 0.00046897466 -0.0010262109 -380.59125 0 54800 -380.59125 -380.59125 0.00025071873 0.00033354944 0.00014686241 0.00027174434 -380.59125 0 54900 -380.59125 -380.59125 -1.2817498e-07 -1.2251459e-07 -1.2157462e-07 -1.4043573e-07 -380.59125 0 54911 -380.59125 -380.59125 -5.246613e-08 2.306034e-09 1.957197e-08 -1.7927639e-07 -380.59125 0 Loop time of 1.87483 on 1 procs for 812 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 = -380.589551679 -380.591252789 -380.591252789 Force two-norm initial, final = 0.816554 1.70119e-10 Force max component initial, final = 0.657369 1.56539e-10 Final line search alpha, max atom move = 1 1.56539e-10 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5818 | 1.5818 | 1.5818 | 0.0 | 84.37 Neigh | 0.1122 | 0.1122 | 0.1122 | 0.0 | 5.98 Comm | 0.04431 | 0.04431 | 0.04431 | 0.0 | 2.36 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.0010309 | 0.0010309 | 0.0010309 | 0.0 | 0.05 Other | | 0.1352 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 Neighbor list builds = 126 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 : 54911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54911 -380.65186 -380.65186 -457.43131 -103.86056 -623.95224 -644.48113 -380.65186 0 55000 -380.6529 -380.6529 5.0161842 12.158999 -2.1566804 5.0462334 -380.6529 0 55100 -380.65291 -380.65291 0.15718292 -0.72795221 -2.4394683 3.6389693 -380.65291 0 55200 -380.65291 -380.65291 1.167884 -0.55313079 2.0654653 1.9913175 -380.65291 0 55300 -380.65291 -380.65291 -0.031203681 0.013945889 0.14568769 -0.25324462 -380.65291 0 55400 -380.65291 -380.65291 -0.0067663604 -0.012107062 -0.0035496526 -0.0046423668 -380.65291 0 55500 -380.65291 -380.65291 -2.5646995e-05 -9.7383536e-05 -9.8646229e-06 3.0307175e-05 -380.65291 0 55600 -380.65291 -380.65291 7.7162102e-05 -3.6612263e-05 8.8812439e-05 0.00017928613 -380.65291 0 55700 -380.65291 -380.65291 -3.1360473e-09 -4.3298285e-08 -2.6821889e-08 6.0712033e-08 -380.65291 0 55800 -380.65291 -380.65291 -6.9020396e-10 -1.3216335e-08 -1.7268557e-09 1.2872579e-08 -380.65291 0 55822 -380.65291 -380.65291 1.0685154e-08 9.2936986e-09 1.0160916e-09 2.1745672e-08 -380.65291 0 Loop time of 2.27785 on 1 procs for 911 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 = -380.65185964 -380.652906024 -380.652906024 Force two-norm initial, final = 0.794745 2.28604e-11 Force max component initial, final = 0.562593 1.89804e-11 Final line search alpha, max atom move = 1 1.89804e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9642 | 1.9642 | 1.9642 | 0.0 | 86.23 Neigh | 0.066145 | 0.066145 | 0.066145 | 0.0 | 2.90 Comm | 0.062043 | 0.062043 | 0.062043 | 0.0 | 2.72 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.0011888 | 0.0011888 | 0.0011888 | 0.0 | 0.05 Other | | 0.184 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 55822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55822 -380.69983 -380.69983 -322.89085 85.678784 -642.10917 -412.24216 -380.69983 0 55900 -380.70025 -380.70025 -1.783513 2.1538928 -7.3200043 -0.18442739 -380.70025 0 56000 -380.70026 -380.70026 -0.1643002 -1.701466 0.23561261 0.97295283 -380.70026 0 56100 -380.70026 -380.70026 0.003151727 0.012574255 0.0049598581 -0.0080789316 -380.70026 0 56200 -380.70026 -380.70026 -7.322188e-05 -0.0021794633 0.0015326711 0.00042712654 -380.70026 0 56220 -380.70026 -380.70026 -4.1172652e-05 0.0026175521 -0.0023069992 -0.00043407093 -380.70026 0 Loop time of 1.40672 on 1 procs for 398 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 = -380.699825898 -380.700257781 -380.700257781 Force two-norm initial, final = 0.672393 3.0833e-06 Force max component initial, final = 0.56036 2.28334e-06 Final line search alpha, max atom move = 1 2.28334e-06 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2103 | 1.2103 | 1.2103 | 0.0 | 86.04 Neigh | 0.059225 | 0.059225 | 0.059225 | 0.0 | 4.21 Comm | 0.017941 | 0.017941 | 0.017941 | 0.0 | 1.28 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.01 Modify | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.03 Other | | 0.1187 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 32 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56220 -380.72339 -380.72339 -148.35494 336.69027 -597.30848 -184.44662 -380.72339 0 56300 -380.72362 -380.72362 -2.1288977 -0.93252282 -5.3265439 -0.12762645 -380.72362 0 56400 -380.72362 -380.72362 2.0711343 1.7955984 -0.19952353 4.6173279 -380.72362 0 56500 -380.72362 -380.72362 0.092417257 0.10820987 -0.034255462 0.20329736 -380.72362 0 56600 -380.72362 -380.72362 0.013689173 0.028659967 0.019888793 -0.0074812408 -380.72362 0 56700 -380.72362 -380.72362 -0.015431511 -0.017947256 -0.015546655 -0.012800623 -380.72362 0 56800 -380.72362 -380.72362 0.0010784612 0.0015969076 0.0026062407 -0.00096776485 -380.72362 0 56900 -380.72362 -380.72362 2.4761302e-07 -3.9746066e-05 -5.3876785e-06 4.5876584e-05 -380.72362 0 57000 -380.72362 -380.72362 4.2574335e-08 1.6670089e-07 1.2752888e-07 -1.6650676e-07 -380.72362 0 57035 -380.72362 -380.72362 1.9907141e-10 -4.7948052e-09 -3.417645e-09 8.8096644e-09 -380.72362 0 Loop time of 1.72396 on 1 procs for 815 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 = -380.723392618 -380.723621611 -380.723621611 Force two-norm initial, final = 0.62004 1.03844e-11 Force max component initial, final = 0.52116 7.68613e-12 Final line search alpha, max atom move = 1 7.68613e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5316 | 1.5316 | 1.5316 | 0.0 | 88.84 Neigh | 0.021971 | 0.021971 | 0.021971 | 0.0 | 1.27 Comm | 0.034813 | 0.034813 | 0.034813 | 0.0 | 2.02 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.01 Modify | 0.00090861 | 0.00090861 | 0.00090861 | 0.0 | 0.05 Other | | 0.1344 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 57035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57035 -380.71796 -380.71796 34.627946 572.90476 -510.91959 41.898667 -380.71796 0 57100 -380.71818 -380.71818 -3.8165287 -2.8895003 -4.4551117 -4.1049741 -380.71818 0 57200 -380.71818 -380.71818 -4.530757 -4.629451 -4.8242986 -4.1385216 -380.71818 0 57300 -380.71819 -380.71819 -0.40223657 -0.064236949 0.60135499 -1.7438277 -380.71819 0 57400 -380.71819 -380.71819 0.064997788 0.14794936 0.066310055 -0.019266049 -380.71819 0 57500 -380.71819 -380.71819 0.26627182 0.20468635 0.27460224 0.31952687 -380.71819 0 57600 -380.71819 -380.71819 -0.014708352 -0.01159705 -0.015342091 -0.017185915 -380.71819 0 57700 -380.71819 -380.71819 0.003181235 0.0027984757 0.0032349888 0.0035102405 -380.71819 0 57800 -380.71819 -380.71819 7.0340209e-05 0.0013605375 5.7930465e-05 -0.0012074473 -380.71819 0 57900 -380.71819 -380.71819 1.2424456e-07 2.7882919e-06 -2.5930223e-06 1.7746412e-07 -380.71819 0 58000 -380.71819 -380.71819 -2.8098356e-09 1.6852469e-08 -4.7939197e-09 -2.0488057e-08 -380.71819 0 58021 -380.71819 -380.71819 1.7775115e-08 8.7989075e-10 2.4895967e-08 2.7549488e-08 -380.71819 0 Loop time of 2.00062 on 1 procs for 986 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 = -380.71795992 -380.718185238 -380.718185238 Force two-norm initial, final = 0.67086 3.3162e-11 Force max component initial, final = 0.499821 2.40354e-11 Final line search alpha, max atom move = 1 2.40354e-11 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8077 | 1.8077 | 1.8077 | 0.0 | 90.36 Neigh | 0.0084987 | 0.0084987 | 0.0084987 | 0.0 | 0.42 Comm | 0.040354 | 0.040354 | 0.040354 | 0.0 | 2.02 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.0011878 | 0.0011878 | 0.0011878 | 0.0 | 0.06 Other | | 0.1426 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 58021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58021 -380.6817 -380.6817 187.31338 715.0812 -409.33297 256.19192 -380.6817 0 58100 -380.68204 -380.68204 14.100134 7.4217964 15.102909 19.775697 -380.68204 0 58200 -380.68205 -380.68205 0.59148864 2.3914482 1.1466201 -1.7636024 -380.68205 0 58300 -380.68205 -380.68205 0.71539616 1.0672267 0.62852825 0.45043352 -380.68205 0 58400 -380.68205 -380.68205 0.0086708808 0.0089479172 0.006460615 0.01060411 -380.68205 0 58500 -380.68205 -380.68205 -5.1640294e-05 -5.0206603e-05 -5.5156248e-05 -4.9558032e-05 -380.68205 0 58600 -380.68205 -380.68205 1.6419909e-07 1.7890848e-07 2.2264828e-07 9.1040523e-08 -380.68205 0 58700 -380.68205 -380.68205 2.8002637e-09 3.0480263e-09 5.1970083e-09 1.5575651e-10 -380.68205 0 58717 -380.68205 -380.68205 -3.25402e-09 1.3147027e-09 -4.628797e-09 -6.4479657e-09 -380.68205 0 Loop time of 1.49878 on 1 procs for 696 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.681702553 -380.682049982 -380.682049982 Force two-norm initial, final = 0.753509 7.23528e-12 Force max component initial, final = 0.623873 5.62585e-12 Final line search alpha, max atom move = 1 5.62585e-12 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2952 | 1.2952 | 1.2952 | 0.0 | 86.42 Neigh | 0.057337 | 0.057337 | 0.057337 | 0.0 | 3.83 Comm | 0.04983 | 0.04983 | 0.04983 | 0.0 | 3.32 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 0.06 Other | | 0.09535 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 Neighbor list builds = 72 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58717 -380.61414 -380.61414 270.18948 701.47628 -314.51184 423.604 -380.61414 0 58800 -380.61466 -380.61466 1.9583032 0.37969354 -0.34400319 5.8392193 -380.61466 0 58900 -380.61467 -380.61467 -0.01981488 1.1399899 -0.24410778 -0.95532672 -380.61467 0 59000 -380.61467 -380.61467 0.47652977 1.1058225 -0.27188775 0.59565455 -380.61467 0 59100 -380.61467 -380.61467 0.059036267 0.39931062 -0.032991827 -0.18920999 -380.61467 0 59200 -380.61467 -380.61467 0.014316833 0.011774184 0.014916884 0.01625943 -380.61467 0 59300 -380.61467 -380.61467 0.011483093 0.019045515 0.010809757 0.0045940062 -380.61467 0 59400 -380.61467 -380.61467 0.0020671671 0.002933131 0.0035574762 -0.000289106 -380.61467 0 59449 -380.61467 -380.61467 -9.9234934e-06 0.0002185309 -0.00036538978 0.0001170884 -380.61467 0 Loop time of 1.52191 on 1 procs for 732 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 = -380.614138702 -380.614668774 -380.614668774 Force two-norm initial, final = 0.767826 2.49507e-06 Force max component initial, final = 0.612076 6.55369e-07 Final line search alpha, max atom move = 1 6.55369e-07 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3508 | 1.3508 | 1.3508 | 0.0 | 88.76 Neigh | 0.041527 | 0.041527 | 0.041527 | 0.0 | 2.73 Comm | 0.032637 | 0.032637 | 0.032637 | 0.0 | 2.14 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Modify | 0.00084591 | 0.00084591 | 0.00084591 | 0.0 | 0.06 Other | | 0.09592 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 59449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59449 -380.51605 -380.51605 280.42584 556.0667 -239.98069 525.19152 -380.51605 0 59500 -380.51679 -380.51679 -3.5265994 -15.584969 3.268591 1.7365796 -380.51679 0 59600 -380.51681 -380.51681 0.057306245 -0.77844416 -0.90843214 1.858795 -380.51681 0 59700 -380.51681 -380.51681 0.60408807 0.43091433 1.565363 -0.18401308 -380.51681 0 59800 -380.51681 -380.51681 -0.47741641 -0.52962314 -0.88984288 -0.01278322 -380.51681 0 59900 -380.51681 -380.51681 -0.020010505 7.20334e-05 -0.041103956 -0.018999594 -380.51681 0 60000 -380.51681 -380.51681 -0.0020881293 0.00028881537 -0.0049652268 -0.0015879765 -380.51681 0 60100 -380.51681 -380.51681 -0.00030871089 -3.5258089e-05 -0.00054458027 -0.00034629432 -380.51681 0 60151 -380.51681 -380.51681 8.2860912e-05 0.00013981807 4.0449621e-05 6.831504e-05 -380.51681 0 Loop time of 1.34827 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 = -380.516050723 -380.516809941 -380.516809941 Force two-norm initial, final = 0.703901 1.41873e-07 Force max component initial, final = 0.485284 1.22007e-07 Final line search alpha, max atom move = 1 1.22007e-07 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1886 | 1.1886 | 1.1886 | 0.0 | 88.16 Neigh | 0.032743 | 0.032743 | 0.032743 | 0.0 | 2.43 Comm | 0.030507 | 0.030507 | 0.030507 | 0.0 | 2.26 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.06 Other | | 0.09542 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5913 ave 5913 max 5913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 60151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60151 -380.39014 -380.39014 223.47216 288.1437 -200.67719 582.94996 -380.39014 0 60200 -380.39119 -380.39119 -18.569226 -8.5354084 13.72979 -60.902061 -380.39119 0 60300 -380.39127 -380.39127 13.067527 8.1375514 8.5668435 22.498186 -380.39127 0 60400 -380.39128 -380.39128 4.014165 5.2428981 5.9962223 0.8033745 -380.39128 0 60500 -380.39128 -380.39128 -1.3554419 -0.20062094 -0.083839109 -3.7818657 -380.39128 0 60600 -380.39128 -380.39128 0.26004957 0.68690986 0.3082153 -0.21497646 -380.39128 0 60700 -380.39128 -380.39128 0.24434 0.34846895 0.16100888 0.22354216 -380.39128 0 60800 -380.39128 -380.39128 0.37183198 0.26958424 0.65913413 0.18677756 -380.39128 0 60900 -380.39128 -380.39128 -0.36572181 -1.036149 -0.33521563 0.27419918 -380.39128 0 61000 -380.39128 -380.39128 0.030216998 0.05385409 0.032313483 0.0044834205 -380.39128 0 61100 -380.39128 -380.39128 -0.0020031777 -0.01029239 0.0023882392 0.0018946177 -380.39128 0 61200 -380.39128 -380.39128 -0.00014135415 0.00061116538 -0.00027989396 -0.00075533388 -380.39128 0 61300 -380.39128 -380.39128 -5.553627e-08 1.9666589e-07 4.4053712e-07 -8.0381182e-07 -380.39128 0 61381 -380.39128 -380.39128 -1.0813725e-07 -1.017582e-07 -2.0773879e-07 -1.4914763e-08 -380.39128 0 Loop time of 2.93742 on 1 procs for 1230 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 = -380.390138974 -380.391283661 -380.391283661 Force two-norm initial, final = 0.60321 2.05201e-10 Force max component initial, final = 0.508842 1.81401e-10 Final line search alpha, max atom move = 1 1.81401e-10 Iterations, force evaluations = 1230 2460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4122 | 2.4122 | 2.4122 | 0.0 | 82.12 Neigh | 0.25924 | 0.25924 | 0.25924 | 0.0 | 8.83 Comm | 0.09933 | 0.09933 | 0.09933 | 0.0 | 3.38 Output | 0.00032616 | 0.00032616 | 0.00032616 | 0.0 | 0.01 Modify | 0.0014632 | 0.0014632 | 0.0014632 | 0.0 | 0.05 Other | | 0.1649 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 Neighbor list builds = 256 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61381 -380.24047 -380.24047 107.44531 -101.28799 -205.07207 628.69598 -380.24047 0 61400 -380.24206 -380.24206 -36.141541 -0.73625108 -50.574733 -57.11364 -380.24206 0 61500 -380.24234 -380.24234 -16.087637 -18.887661 -32.704986 3.3297352 -380.24234 0 61600 -380.24234 -380.24234 -0.61218421 -0.54811219 -0.97939737 -0.30904308 -380.24234 0 61700 -380.24234 -380.24234 0.012052081 -0.0055667889 0.054020849 -0.012297817 -380.24234 0 61800 -380.24234 -380.24234 0.00048745966 0.0010719039 -0.0011433788 0.0015338538 -380.24234 0 61900 -380.24234 -380.24234 0.00054036177 0.00080169751 -9.6383774e-05 0.00091577158 -380.24234 0 62000 -380.24234 -380.24234 3.8038746e-06 -1.9437862e-06 3.3869816e-05 -2.0514406e-05 -380.24234 0 62100 -380.24234 -380.24234 2.6605338e-11 -1.2483822e-07 3.326901e-08 9.1649024e-08 -380.24234 0 62200 -380.24234 -380.24234 9.1398176e-09 1.3103995e-08 5.0776329e-09 9.237825e-09 -380.24234 0 62214 -380.24234 -380.24234 3.3432822e-09 6.5474371e-09 -1.5357833e-10 3.6359878e-09 -380.24234 0 Loop time of 1.66822 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 = -380.240472836 -380.242338762 -380.242338762 Force two-norm initial, final = 0.599667 6.99e-12 Force max component initial, final = 0.54887 5.71769e-12 Final line search alpha, max atom move = 1 5.71769e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4457 | 1.4457 | 1.4457 | 0.0 | 86.66 Neigh | 0.071262 | 0.071262 | 0.071262 | 0.0 | 4.27 Comm | 0.038289 | 0.038289 | 0.038289 | 0.0 | 2.30 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.01 Modify | 0.00098181 | 0.00098181 | 0.00098181 | 0.0 | 0.06 Other | | 0.1118 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 62214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62214 -380.0729 -380.0729 32.521401 -404.13174 -180.24952 681.94547 -380.0729 0 62300 -380.07592 -380.07592 -88.856544 -51.974089 -86.301652 -128.29389 -380.07592 0 62400 -380.076 -380.076 5.8764006 5.2819106 14.245977 -1.8986861 -380.076 0 62500 -380.076 -380.076 -0.36232611 -0.92069048 0.25745587 -0.42374372 -380.076 0 62600 -380.076 -380.076 -0.12172558 -0.22466041 0.093554642 -0.23407097 -380.076 0 62700 -380.076 -380.076 -0.0011501582 -0.0050887841 -0.0012396732 0.0028779826 -380.076 0 62800 -380.076 -380.076 -3.1587618e-05 2.4380196e-05 -8.5224383e-05 -3.3918668e-05 -380.076 0 62900 -380.076 -380.076 -1.0056912e-05 7.2223185e-06 -1.617501e-05 -2.1218043e-05 -380.076 0 63000 -380.076 -380.076 -6.0966547e-10 -3.1803826e-09 6.6087809e-09 -5.2573947e-09 -380.076 0 63100 -380.076 -380.076 1.2571254e-08 7.1918923e-10 1.8322954e-08 1.8671618e-08 -380.076 0 63124 -380.076 -380.076 1.1901174e-09 2.1015584e-10 -5.2007007e-09 8.5608972e-09 -380.076 0 Loop time of 2.6213 on 1 procs for 910 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 = -380.07290248 -380.075998101 -380.075998101 Force two-norm initial, final = 0.73027 9.79485e-12 Force max component initial, final = 0.595443 7.47241e-12 Final line search alpha, max atom move = 1 7.47241e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1644 | 2.1644 | 2.1644 | 0.0 | 82.57 Neigh | 0.16256 | 0.16256 | 0.16256 | 0.0 | 6.20 Comm | 0.061401 | 0.061401 | 0.061401 | 0.0 | 2.34 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.0011022 | 0.0011022 | 0.0011022 | 0.0 | 0.04 Other | | 0.2316 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 Neighbor list builds = 148 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63124 -379.89735 -379.89735 58.639518 -466.5922 -83.077369 725.58813 -379.89735 0 63200 -379.90191 -379.90191 -4.7918455 -7.7859449 -5.9651401 -0.62445157 -379.90191 0 63300 -379.90196 -379.90196 -0.21350451 0.13629706 0.77214748 -1.5489581 -379.90196 0 63400 -379.90197 -379.90197 0.54406074 0.37250879 0.64239993 0.61727351 -379.90197 0 63500 -379.90197 -379.90197 -0.50537883 -3.6779018 1.6928959 0.4688694 -379.90197 0 63600 -379.90197 -379.90197 -0.12501853 0.18553324 -0.25417568 -0.30641315 -379.90197 0 63700 -379.90197 -379.90197 -0.0039437925 -0.0065174622 -0.001463012 -0.0038509035 -379.90197 0 63752 -379.90197 -379.90197 -0.0016770969 -0.0024799605 -0.00091186765 -0.0016394626 -379.90197 0 Loop time of 1.38723 on 1 procs for 628 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 = -379.897348552 -379.901965444 -379.901965444 Force two-norm initial, final = 0.784305 2.95486e-06 Force max component initial, final = 0.633651 2.16724e-06 Final line search alpha, max atom move = 1 2.16724e-06 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1903 | 1.1903 | 1.1903 | 0.0 | 85.81 Neigh | 0.067636 | 0.067636 | 0.067636 | 0.0 | 4.88 Comm | 0.030897 | 0.030897 | 0.030897 | 0.0 | 2.23 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.05 Other | | 0.0975 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 63752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63752 -379.72598 -379.72598 122.63934 -381.72721 18.494333 731.15089 -379.72598 0 63800 -379.73139 -379.73139 31.128399 -2.4994214 -0.23243603 96.117053 -379.73139 0 63900 -379.73175 -379.73175 1.3523296 3.685295 -2.7556266 3.1273203 -379.73175 0 64000 -379.73176 -379.73176 -0.53643346 -3.5204388 -1.082873 2.9940115 -379.73176 0 64100 -379.73176 -379.73176 0.44695725 -0.60350852 -1.586029 3.5304093 -379.73176 0 64200 -379.73176 -379.73176 -0.024129397 -0.033605493 -0.038160052 -0.00062264545 -379.73176 0 64300 -379.73176 -379.73176 -0.00046451656 -0.00066516016 -0.00059891135 -0.00012947818 -379.73176 0 64400 -379.73176 -379.73176 -1.6097188e-06 -1.4124201e-06 -2.1886845e-06 -1.2280519e-06 -379.73176 0 64500 -379.73176 -379.73176 -1.8041848e-09 3.866438e-08 -2.1809483e-08 -2.2267451e-08 -379.73176 0 64576 -379.73176 -379.73176 -7.3543692e-10 5.9899849e-09 7.0832102e-10 -8.9046166e-09 -379.73176 0 Loop time of 2.39379 on 1 procs for 824 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 = -379.725983718 -379.731760778 -379.731760778 Force two-norm initial, final = 0.755349 9.86136e-12 Force max component initial, final = 0.638686 7.77708e-12 Final line search alpha, max atom move = 1 7.77708e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9751 | 1.9751 | 1.9751 | 0.0 | 82.51 Neigh | 0.16604 | 0.16604 | 0.16604 | 0.0 | 6.94 Comm | 0.08397 | 0.08397 | 0.08397 | 0.0 | 3.51 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.001061 | 0.001061 | 0.001061 | 0.0 | 0.04 Other | | 0.1674 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35903 ave 35903 max 35903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35903 Ave neighs/atom = 309.509 Neighbor list builds = 116 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64576 -379.56908 -379.56908 163.98912 -261.27871 52.859663 700.38641 -379.56908 0 64600 -379.5742 -379.5742 1.7411614 11.737261 69.888945 -76.402722 -379.5742 0 64700 -379.57507 -379.57507 4.1337163 10.746842 5.160116 -3.5058095 -379.57507 0 64800 -379.57507 -379.57507 -1.5123396 -1.1244089 -2.4825893 -0.93002076 -379.57507 0 64900 -379.57507 -379.57507 0.63846921 0.65478937 0.97272549 0.28789276 -379.57507 0 65000 -379.57507 -379.57507 -0.043551983 -0.17677924 0.016609256 0.029514033 -379.57507 0 65100 -379.57507 -379.57507 -0.070623426 -0.10748845 -0.018431881 -0.085949946 -379.57507 0 65160 -379.57507 -379.57507 -0.017811553 0.065849884 -0.070321213 -0.048963329 -379.57507 0 Loop time of 2.0892 on 1 procs for 584 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 = -379.569078473 -379.575074496 -379.575074496 Force two-norm initial, final = 0.692639 0.000121163 Force max component initial, final = 0.612068 6.14719e-05 Final line search alpha, max atom move = 1 6.14719e-05 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6867 | 1.6867 | 1.6867 | 0.0 | 80.74 Neigh | 0.20778 | 0.20778 | 0.20778 | 0.0 | 9.95 Comm | 0.029533 | 0.029533 | 0.029533 | 0.0 | 1.41 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00080538 | 0.00080538 | 0.00080538 | 0.0 | 0.04 Other | | 0.1642 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35887 ave 35887 max 35887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35887 Ave neighs/atom = 309.371 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 : 65160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65160 -379.43287 -379.43287 161.29112 -167.36613 -6.183121 657.42262 -379.43287 0 65200 -379.43756 -379.43756 -114.03694 -121.67074 -106.96019 -113.47987 -379.43756 0 65300 -379.4382 -379.4382 -3.0528836 28.246862 -6.3643127 -31.0412 -379.4382 0 65400 -379.43821 -379.43821 -1.8669506 -5.0941108 0.58921158 -1.0959524 -379.43821 0 65500 -379.43821 -379.43821 -1.149177 -0.36729118 -0.33454742 -2.7456923 -379.43821 0 65600 -379.43821 -379.43821 -0.10738662 -0.13722461 -0.025775547 -0.15915971 -379.43821 0 65700 -379.43821 -379.43821 0.0021883163 0.0042106066 0.011288655 -0.0089343132 -379.43821 0 65800 -379.43821 -379.43821 -1.4427264e-05 1.2154826e-05 -0.0026227641 0.0025673275 -379.43821 0 65856 -379.43821 -379.43821 7.3666464e-05 9.5743492e-05 -1.4158706e-05 0.00013941461 -379.43821 0 Loop time of 1.54001 on 1 procs for 696 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 = -379.432867865 -379.438209937 -379.438209937 Force two-norm initial, final = 0.627292 1.71811e-07 Force max component initial, final = 0.574808 1.21885e-07 Final line search alpha, max atom move = 1 1.21885e-07 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2475 | 1.2475 | 1.2475 | 0.0 | 81.00 Neigh | 0.16179 | 0.16179 | 0.16179 | 0.0 | 10.51 Comm | 0.036376 | 0.036376 | 0.036376 | 0.0 | 2.36 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00084734 | 0.00084734 | 0.00084734 | 0.0 | 0.06 Other | | 0.09339 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35863 ave 35863 max 35863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35863 Ave neighs/atom = 309.164 Neighbor list builds = 139 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 : 65856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65856 -379.32054 -379.32054 129.99469 -129.47119 -106.02538 625.48064 -379.32054 0 65900 -379.32445 -379.32445 33.21203 99.787775 30.791052 -30.942738 -379.32445 0 66000 -379.32485 -379.32485 -16.013435 -23.908233 -8.3933161 -15.738755 -379.32485 0 66100 -379.32487 -379.32487 -2.6895326 -1.612945 -2.8270727 -3.6285801 -379.32487 0 66200 -379.32487 -379.32487 -1.8156157 -1.9519381 -0.57278565 -2.9221232 -379.32487 0 66300 -379.32487 -379.32487 -0.033837992 -0.36456743 0.25763015 0.005423298 -379.32487 0 66400 -379.32487 -379.32487 0.11641101 0.14128175 0.10136325 0.10658802 -379.32487 0 66500 -379.32487 -379.32487 -0.0049334401 0.0041807553 -0.014702285 -0.0042787903 -379.32487 0 66600 -379.32487 -379.32487 0.00038462515 0.0032993961 0.0063258659 -0.0084713866 -379.32487 0 66700 -379.32487 -379.32487 -2.0473327e-07 -1.5630817e-06 3.7497413e-07 5.739078e-07 -379.32487 0 66800 -379.32487 -379.32487 5.9225388e-08 2.9006571e-09 3.1032934e-08 1.4374257e-07 -379.32487 0 66861 -379.32487 -379.32487 -2.2122962e-08 -2.0811807e-08 -2.4648105e-08 -2.0908975e-08 -379.32487 0 Loop time of 2.54387 on 1 procs for 1005 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 = -379.320536532 -379.324868392 -379.324868392 Force two-norm initial, final = 0.591288 4.19569e-11 Force max component initial, final = 0.547158 2.1572e-11 Final line search alpha, max atom move = 1 2.1572e-11 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0415 | 2.0415 | 2.0415 | 0.0 | 80.25 Neigh | 0.26668 | 0.26668 | 0.26668 | 0.0 | 10.48 Comm | 0.069247 | 0.069247 | 0.069247 | 0.0 | 2.72 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.01 Modify | 0.001225 | 0.001225 | 0.001225 | 0.0 | 0.05 Other | | 0.165 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35829 ave 35829 max 35829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35829 Ave neighs/atom = 308.871 Neighbor list builds = 147 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66861 -379.23332 -379.23332 60.945375 -203.40822 -194.07668 580.32102 -379.23332 0 66900 -379.23586 -379.23586 110.0262 103.59094 94.448663 132.03898 -379.23586 0 67000 -379.23631 -379.23631 7.6795778 -1.3766437 5.133639 19.281738 -379.23631 0 67100 -379.23633 -379.23633 -3.6839515 1.7929886 -0.54438885 -12.300454 -379.23633 0 67200 -379.23633 -379.23633 1.0169829 0.3328287 0.5749984 2.1431217 -379.23633 0 67300 -379.23633 -379.23633 -0.56405642 -0.50365433 -0.93172345 -0.2567915 -379.23633 0 67400 -379.23633 -379.23633 -0.12095779 -0.34350923 0.25734793 -0.27671207 -379.23633 0 67500 -379.23633 -379.23633 -0.045108945 -0.0058896045 0.00082276857 -0.13026 -379.23633 0 67600 -379.23633 -379.23633 -0.33104184 -0.44269841 -0.29548022 -0.25494688 -379.23633 0 67700 -379.23633 -379.23633 -0.0055961377 -0.00019664493 -0.0077044936 -0.0088872746 -379.23633 0 67800 -379.23633 -379.23633 -7.4130104e-05 0.00014032798 -0.00042825448 6.5536188e-05 -379.23633 0 67900 -379.23633 -379.23633 -3.8369032e-05 -5.3802372e-05 -2.7397128e-05 -3.3907595e-05 -379.23633 0 68000 -379.23633 -379.23633 -1.3114123e-08 5.8720481e-07 -1.6939894e-07 -4.5714824e-07 -379.23633 0 68100 -379.23633 -379.23633 1.0456443e-08 8.6529476e-09 1.0546031e-08 1.2170351e-08 -379.23633 0 68180 -379.23633 -379.23633 4.4785474e-09 1.6755755e-08 -2.8341784e-09 -4.8593474e-10 -379.23633 0 Loop time of 2.59925 on 1 procs for 1319 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.233324711 -379.236332153 -379.236332153 Force two-norm initial, final = 0.578271 1.64645e-11 Force max component initial, final = 0.507895 1.46719e-11 Final line search alpha, max atom move = 1 1.46719e-11 Iterations, force evaluations = 1319 2638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1792 | 2.1792 | 2.1792 | 0.0 | 83.84 Neigh | 0.18713 | 0.18713 | 0.18713 | 0.0 | 7.20 Comm | 0.05984 | 0.05984 | 0.05984 | 0.0 | 2.30 Output | 0.00032949 | 0.00032949 | 0.00032949 | 0.0 | 0.01 Modify | 0.0013955 | 0.0013955 | 0.0013955 | 0.0 | 0.05 Other | | 0.1713 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35836 ave 35836 max 35836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35836 Ave neighs/atom = 308.931 Neighbor list builds = 212 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68180 -379.16894 -379.16894 -68.667446 -448.86234 -220.4445 463.30451 -379.16894 0 68200 -379.16998 -379.16998 12.879853 -43.595587 67.094233 15.140913 -379.16998 0 68300 -379.17037 -379.17037 0.12598472 -2.3882274 -1.5441582 4.3103397 -379.17037 0 68400 -379.17038 -379.17038 2.0192584 2.3220317 1.6331054 2.102638 -379.17038 0 68500 -379.17038 -379.17038 0.27384378 0.75453031 0.2471027 -0.18010168 -379.17038 0 68600 -379.17038 -379.17038 -0.43766738 -0.84273979 -0.16428668 -0.30597567 -379.17038 0 68700 -379.17038 -379.17038 -0.027433221 -0.0273277 -0.025803455 -0.029168508 -379.17038 0 68800 -379.17038 -379.17038 -8.5046784e-05 -0.0023526402 -0.00039674319 0.002494243 -379.17038 0 68900 -379.17038 -379.17038 -4.0732024e-08 3.6846572e-07 5.6616933e-07 -1.0568311e-06 -379.17038 0 69000 -379.17038 -379.17038 -5.0338204e-08 -2.2811788e-07 -7.451947e-08 1.5162274e-07 -379.17038 0 69100 -379.17038 -379.17038 -6.3999181e-09 1.2268692e-09 3.5082149e-09 -2.3934838e-08 -379.17038 0 69200 -379.17038 -379.17038 -2.004066e-08 -1.2965162e-08 -2.7642188e-08 -1.9514632e-08 -379.17038 0 69300 -379.17038 -379.17038 3.5473407e-08 5.759767e-08 3.6341856e-08 1.2480696e-08 -379.17038 0 69327 -379.17038 -379.17038 1.2833756e-09 9.6568002e-09 1.2291478e-09 -7.0358213e-09 -379.17038 0 Loop time of 2.28538 on 1 procs for 1147 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 = -379.168941763 -379.170376441 -379.170376441 Force two-norm initial, final = 0.601466 1.25276e-11 Force max component initial, final = 0.405633 8.45831e-12 Final line search alpha, max atom move = 1 8.45831e-12 Iterations, force evaluations = 1147 2294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0421 | 2.0421 | 2.0421 | 0.0 | 89.35 Neigh | 0.056277 | 0.056277 | 0.056277 | 0.0 | 2.46 Comm | 0.047926 | 0.047926 | 0.047926 | 0.0 | 2.10 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.01 Modify | 0.0012264 | 0.0012264 | 0.0012264 | 0.0 | 0.05 Other | | 0.1376 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 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 : 69327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69327 -379.12344 -379.12344 -144.64075 -556.23706 -194.26229 316.57711 -379.12344 0 69400 -379.12394 -379.12394 4.4599971 40.397855 5.1525971 -32.170461 -379.12394 0 69500 -379.12397 -379.12397 -8.361193 -2.456661 -7.4853003 -15.141618 -379.12397 0 69600 -379.12397 -379.12397 0.15947638 1.4993614 1.7018516 -2.7227839 -379.12397 0 69700 -379.12398 -379.12398 -0.69306778 -0.76089767 -0.56066057 -0.75764511 -379.12398 0 69800 -379.12398 -379.12398 0.0089808917 0.002571518 -0.039258071 0.063629228 -379.12398 0 69900 -379.12398 -379.12398 -0.0018131982 -0.00076756487 -0.0032086503 -0.0014633795 -379.12398 0 70000 -379.12398 -379.12398 0.00011175168 0.00015754 0.00016360752 1.4107526e-05 -379.12398 0 70002 -379.12398 -379.12398 2.4160514e-05 -0.00092352508 0.00066235531 0.00033365131 -379.12398 0 Loop time of 1.3299 on 1 procs for 675 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 = -379.123441621 -379.123975908 -379.123975908 Force two-norm initial, final = 0.586794 1.04173e-06 Force max component initial, final = 0.487078 8.08957e-07 Final line search alpha, max atom move = 1 8.08957e-07 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0889 | 1.0889 | 1.0889 | 0.0 | 81.88 Neigh | 0.12698 | 0.12698 | 0.12698 | 0.0 | 9.55 Comm | 0.033488 | 0.033488 | 0.033488 | 0.0 | 2.52 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.01 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.06 Other | | 0.0796 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 Neighbor list builds = 180 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70002 -379.09792 -379.09792 -104.58244 -365.12099 -127.295 178.66865 -379.09792 0 70100 -379.09809 -379.09809 -5.5275782 -10.839853 -1.1629637 -4.5799177 -379.09809 0 70200 -379.09809 -379.09809 3.1734119 1.7883932 3.0939314 4.6379111 -379.09809 0 70300 -379.09809 -379.09809 -1.1080179 -3.819639 -0.34273015 0.83831557 -379.09809 0 70400 -379.09809 -379.09809 0.065085912 0.15464775 0.48130188 -0.44069189 -379.09809 0 70500 -379.09809 -379.09809 -0.0033931258 0.031603249 -0.022774798 -0.019007828 -379.09809 0 70600 -379.09809 -379.09809 0.0006616229 -0.014493817 0.009717749 0.0067609366 -379.09809 0 70700 -379.09809 -379.09809 -0.0059921835 -0.0087803381 -0.0028442062 -0.0063520062 -379.09809 0 70800 -379.09809 -379.09809 -2.2162569e-07 2.6638087e-07 -3.8716973e-07 -5.440882e-07 -379.09809 0 70900 -379.09809 -379.09809 6.3025888e-09 1.3803482e-08 1.5040259e-08 -9.9359738e-09 -379.09809 0 71000 -379.09809 -379.09809 5.1062928e-09 4.5629267e-09 5.4619898e-09 5.2939618e-09 -379.09809 0 71100 -379.09809 -379.09809 -1.5075343e-09 -5.9673805e-11 -6.1305989e-11 -4.4016231e-09 -379.09809 0 71102 -379.09809 -379.09809 2.8958826e-09 1.1711709e-09 1.0994134e-09 6.4170635e-09 -379.09809 0 Loop time of 2.48635 on 1 procs for 1100 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 = -379.097919718 -379.098091076 -379.098091076 Force two-norm initial, final = 0.373466 6.05023e-12 Force max component initial, final = 0.319729 5.61817e-12 Final line search alpha, max atom move = 1 5.61817e-12 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2148 | 2.2148 | 2.2148 | 0.0 | 89.08 Neigh | 0.045026 | 0.045026 | 0.045026 | 0.0 | 1.81 Comm | 0.059819 | 0.059819 | 0.059819 | 0.0 | 2.41 Output | 0.00032449 | 0.00032449 | 0.00032449 | 0.0 | 0.01 Modify | 0.0013726 | 0.0013726 | 0.0013726 | 0.0 | 0.06 Other | | 0.165 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5948 ave 5948 max 5948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 Neighbor list builds = 60 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71102 -379.09465 -379.09465 -14.839741 -33.424434 -34.556999 23.462209 -379.09465 0 71200 -379.09468 -379.09468 -0.098225814 -1.0574211 -0.70435638 1.4671 -379.09468 0 71300 -379.09468 -379.09468 -0.86422858 -0.95781458 -0.96498862 -0.66988254 -379.09468 0 71400 -379.09468 -379.09468 -0.3369472 -0.0053520445 0.079092508 -1.0845821 -379.09468 0 71500 -379.09468 -379.09468 0.41316039 -0.11491992 1.1889698 0.1654313 -379.09468 0 71600 -379.09468 -379.09468 0.013696029 0.00793453 0.015220238 0.017933319 -379.09468 0 71700 -379.09468 -379.09468 -0.0065930524 -0.011521045 0.00014235793 -0.0084004702 -379.09468 0 71800 -379.09468 -379.09468 -0.0042081771 -0.0071909787 -0.002213126 -0.0032204265 -379.09468 0 71863 -379.09468 -379.09468 4.6163507e-06 9.4128013e-06 -3.1310199e-06 7.5672708e-06 -379.09468 0 Loop time of 1.50111 on 1 procs for 761 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.094646834 -379.094682355 -379.094682355 Force two-norm initial, final = 0.0477986 1.22225e-07 Force max component initial, final = 0.0302604 2.94975e-08 Final line search alpha, max atom move = 1 2.94975e-08 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3249 | 1.3249 | 1.3249 | 0.0 | 88.26 Neigh | 0.036115 | 0.036115 | 0.036115 | 0.0 | 2.41 Comm | 0.034277 | 0.034277 | 0.034277 | 0.0 | 2.28 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.00095129 | 0.00095129 | 0.00095129 | 0.0 | 0.06 Other | | 0.1047 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 308.983 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71863 -379.11406 -379.11406 70.903232 308.79663 61.373564 -157.4605 -379.11406 0 71900 -379.1142 -379.1142 4.9457593 -29.429354 17.96683 26.299802 -379.1142 0 72000 -379.11421 -379.11421 -0.23969173 3.0040626 8.9485472 -12.671685 -379.11421 0 72100 -379.11421 -379.11421 -0.1459407 0.11653295 -1.1089742 0.55461917 -379.11421 0 72200 -379.11421 -379.11421 -0.15137918 0.031554994 -0.15660265 -0.32908989 -379.11421 0 72300 -379.11421 -379.11421 -0.00038664995 0.00046013854 -0.00061543796 -0.0010046504 -379.11421 0 72400 -379.11421 -379.11421 -5.5902269e-05 -6.1147598e-05 -5.5766456e-05 -5.0792753e-05 -379.11421 0 72500 -379.11421 -379.11421 -2.4117593e-07 4.862647e-07 -8.2079518e-07 -3.889973e-07 -379.11421 0 72600 -379.11421 -379.11421 7.2267115e-09 -1.5631809e-08 -7.3252682e-08 1.1056463e-07 -379.11421 0 72606 -379.11421 -379.11421 2.3302011e-08 5.0851423e-08 1.8623941e-07 -1.671848e-07 -379.11421 0 Loop time of 1.52916 on 1 procs for 743 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.114062728 -379.114214028 -379.114214028 Force two-norm initial, final = 0.308786 2.26484e-10 Force max component initial, final = 0.270402 1.63087e-10 Final line search alpha, max atom move = 1 1.63087e-10 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.336 | 1.336 | 1.336 | 0.0 | 87.37 Neigh | 0.049701 | 0.049701 | 0.049701 | 0.0 | 3.25 Comm | 0.03582 | 0.03582 | 0.03582 | 0.0 | 2.34 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.0009191 | 0.0009191 | 0.0009191 | 0.0 | 0.06 Other | | 0.1066 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 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 : 72606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72606 -379.15499 -379.15499 103.76186 535.89095 137.53936 -362.14473 -379.15499 0 72700 -379.15561 -379.15561 -1.9406532 -1.7332379 -0.7586269 -3.3300948 -379.15561 0 72800 -379.15561 -379.15561 5.398367 8.4244328 1.6668887 6.1037794 -379.15561 0 72900 -379.15562 -379.15562 -0.56791284 -0.91757902 -2.4043782 1.6182187 -379.15562 0 73000 -379.15562 -379.15562 0.27773662 0.24607554 0.66349869 -0.076364365 -379.15562 0 73100 -379.15562 -379.15562 -0.35748302 -0.54961645 -0.73186789 0.20903529 -379.15562 0 73200 -379.15562 -379.15562 -0.06046499 -0.070541185 -0.10430285 -0.006550932 -379.15562 0 73300 -379.15562 -379.15562 4.2780587e-06 -0.00037825879 -0.00010173308 0.00049282605 -379.15562 0 73400 -379.15562 -379.15562 1.1286782e-06 -1.0471101e-05 -3.0853209e-06 1.6942456e-05 -379.15562 0 73500 -379.15562 -379.15562 -1.7148239e-08 -4.4906974e-08 1.5834321e-08 -2.2372064e-08 -379.15562 0 73534 -379.15562 -379.15562 7.9826027e-09 1.4781598e-08 -6.8193722e-10 9.8481474e-09 -379.15562 0 Loop time of 1.82659 on 1 procs for 928 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.154990413 -379.155616249 -379.155616249 Force two-norm initial, final = 0.580302 1.67332e-11 Force max component initial, final = 0.469262 1.29392e-11 Final line search alpha, max atom move = 1 1.29392e-11 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6028 | 1.6028 | 1.6028 | 0.0 | 87.75 Neigh | 0.052166 | 0.052166 | 0.052166 | 0.0 | 2.86 Comm | 0.042282 | 0.042282 | 0.042282 | 0.0 | 2.31 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.01 Modify | 0.001188 | 0.001188 | 0.001188 | 0.0 | 0.07 Other | | 0.1279 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 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 : 73534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73534 -379.21672 -379.21672 26.206279 499.0595 179.25721 -599.69787 -379.21672 0 73600 -379.21847 -379.21847 -48.690444 -23.84846 -79.557623 -42.66525 -379.21847 0 73700 -379.21859 -379.21859 3.7255454 4.8351403 -0.5357331 6.877229 -379.21859 0 73800 -379.2186 -379.2186 -1.2155009 -2.8290431 -0.65394628 -0.16351327 -379.2186 0 73900 -379.2186 -379.2186 0.04570414 0.10591037 0.22065019 -0.18944814 -379.2186 0 74000 -379.2186 -379.2186 -0.0034856424 0.044128407 -0.021534647 -0.033050688 -379.2186 0 74100 -379.2186 -379.2186 -0.0047084784 0.051116682 -0.058789052 -0.0064530659 -379.2186 0 74200 -379.2186 -379.2186 0.0080829941 0.021745235 0.010310148 -0.0078064001 -379.2186 0 74218 -379.2186 -379.2186 -0.00022942188 0.0081595464 -0.011927782 0.0030799699 -379.2186 0 Loop time of 1.40746 on 1 procs for 684 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.216721037 -379.218598523 -379.218598523 Force two-norm initial, final = 0.704961 1.31482e-05 Force max component initial, final = 0.525112 1.04416e-05 Final line search alpha, max atom move = 1 1.04416e-05 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1804 | 1.1804 | 1.1804 | 0.0 | 83.87 Neigh | 0.097818 | 0.097818 | 0.097818 | 0.0 | 6.95 Comm | 0.034919 | 0.034919 | 0.034919 | 0.0 | 2.48 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.01 Modify | 0.00082326 | 0.00082326 | 0.00082326 | 0.0 | 0.06 Other | | 0.09328 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 Neighbor list builds = 123 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 : 74218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74218 -379.30345 -379.30345 -159.00724 199.20339 181.78752 -858.01263 -379.30345 0 74300 -379.30773 -379.30773 54.400818 25.898282 73.088695 64.215477 -379.30773 0 74400 -379.30777 -379.30777 0.8494361 11.34615 -10.810427 2.0125844 -379.30777 0 74500 -379.30777 -379.30777 0.90261369 0.4834627 2.022165 0.2022134 -379.30777 0 74600 -379.30777 -379.30777 -0.09761532 -0.10145284 -0.60740802 0.4160149 -379.30777 0 74700 -379.30777 -379.30777 0.00069119554 0.0028722381 0.0012502254 -0.0020488769 -379.30777 0 74800 -379.30777 -379.30777 -0.00010323222 -0.00012532868 -0.00016578911 -1.8578864e-05 -379.30777 0 74900 -379.30777 -379.30777 7.6906619e-06 5.8731931e-06 9.1624053e-06 8.0363872e-06 -379.30777 0 75000 -379.30777 -379.30777 4.621008e-09 2.0517257e-08 2.0501118e-08 -2.7155351e-08 -379.30777 0 75059 -379.30777 -379.30777 1.8841724e-09 4.9666371e-09 -4.512068e-10 1.1370868e-09 -379.30777 0 Loop time of 1.64537 on 1 procs for 841 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.303446752 -379.307767395 -379.307767395 Force two-norm initial, final = 0.798355 5.3032e-12 Force max component initial, final = 0.75114 4.34546e-12 Final line search alpha, max atom move = 1 4.34546e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4177 | 1.4177 | 1.4177 | 0.0 | 86.16 Neigh | 0.076551 | 0.076551 | 0.076551 | 0.0 | 4.65 Comm | 0.039098 | 0.039098 | 0.039098 | 0.0 | 2.38 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.0010283 | 0.0010283 | 0.0010283 | 0.0 | 0.06 Other | | 0.1109 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35826 ave 35826 max 35826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35826 Ave neighs/atom = 308.845 Neighbor list builds = 91 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75059 -379.4219 -379.4219 -277.28502 29.530425 136.6646 -998.05009 -379.4219 0 75100 -379.42742 -379.42742 -256.04155 -374.66708 -169.17743 -224.28015 -379.42742 0 75200 -379.42793 -379.42793 -0.40127513 8.3775689 -5.1897973 -4.391597 -379.42793 0 75300 -379.42793 -379.42793 6.8994912 7.0356511 7.4996626 6.1631599 -379.42793 0 75400 -379.42794 -379.42794 1.4577383 0.54980358 1.9346192 1.8887922 -379.42794 0 75500 -379.42794 -379.42794 -0.39878291 -0.23598543 0.32881461 -1.2891779 -379.42794 0 75600 -379.42794 -379.42794 0.41225101 0.38849638 0.20889408 0.63936257 -379.42794 0 75700 -379.42794 -379.42794 -0.019023302 -0.058809433 0.1058727 -0.10413317 -379.42794 0 75800 -379.42794 -379.42794 -0.043938129 -0.072113039 0.11030442 -0.17000577 -379.42794 0 75900 -379.42794 -379.42794 -0.0020788316 -0.0086365719 -0.0016291473 0.0040292243 -379.42794 0 75973 -379.42794 -379.42794 0.00024199048 0.00023745567 0.00020722391 0.00028129185 -379.42794 0 Loop time of 1.63261 on 1 procs for 914 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.421900099 -379.427937172 -379.427937172 Force two-norm initial, final = 0.90044 4.46671e-07 Force max component initial, final = 0.873332 2.46182e-07 Final line search alpha, max atom move = 1 2.46182e-07 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4261 | 1.4261 | 1.4261 | 0.0 | 87.35 Neigh | 0.059526 | 0.059526 | 0.059526 | 0.0 | 3.65 Comm | 0.038253 | 0.038253 | 0.038253 | 0.0 | 2.34 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.00097013 | 0.00097013 | 0.00097013 | 0.0 | 0.06 Other | | 0.1076 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35855 ave 35855 max 35855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35855 Ave neighs/atom = 309.095 Neighbor list builds = 79 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 : 75973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75973 -379.5709 -379.5709 -300.845 50.15439 50.67145 -1003.3608 -379.5709 0 76000 -379.57619 -379.57619 28.134069 60.04058 201.51146 -177.14983 -379.57619 0 76100 -379.57711 -379.57711 -63.064709 -40.52297 -81.60227 -67.068888 -379.57711 0 76200 -379.57713 -379.57713 -4.1678118 -3.21508 -3.3224391 -5.9659162 -379.57713 0 76300 -379.57713 -379.57713 -0.75771329 0.50772657 -1.6497109 -1.1311555 -379.57713 0 76400 -379.57713 -379.57713 -0.37958822 -0.38158388 -0.29907338 -0.4581074 -379.57713 0 76500 -379.57713 -379.57713 -0.044943677 -0.063374712 -0.097926213 0.026469893 -379.57713 0 76600 -379.57713 -379.57713 -0.06204037 -0.034893148 -0.051520039 -0.099707922 -379.57713 0 76700 -379.57713 -379.57713 0.0016560373 0.019905842 0.029824304 -0.044762034 -379.57713 0 76800 -379.57713 -379.57713 -8.6479063e-05 -7.8213257e-05 -8.7623445e-05 -9.3600488e-05 -379.57713 0 76900 -379.57713 -379.57713 -1.1272989e-08 -8.4790141e-09 -6.1561247e-09 -1.9183828e-08 -379.57713 0 76961 -379.57713 -379.57713 8.9302727e-08 5.7920733e-08 8.1571665e-08 1.2841578e-07 -379.57713 0 Loop time of 1.78771 on 1 procs for 988 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.570902667 -379.577133516 -379.577133516 Force two-norm initial, final = 0.905901 1.43538e-10 Force max component initial, final = 0.877509 1.12322e-10 Final line search alpha, max atom move = 1 1.12322e-10 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5538 | 1.5538 | 1.5538 | 0.0 | 86.91 Neigh | 0.071179 | 0.071179 | 0.071179 | 0.0 | 3.98 Comm | 0.042434 | 0.042434 | 0.042434 | 0.0 | 2.37 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.0010705 | 0.0010705 | 0.0010705 | 0.0 | 0.06 Other | | 0.119 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35899 ave 35899 max 35899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35899 Ave neighs/atom = 309.474 Neighbor list builds = 102 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76961 -379.7422 -379.7422 -267.89857 165.45701 -25.874225 -943.27849 -379.7422 0 77000 -379.74774 -379.74774 -34.841375 -188.23199 82.64232 1.0655469 -379.74774 0 77100 -379.748 -379.748 0.13300174 3.2940966 -13.91203 11.016939 -379.748 0 77200 -379.748 -379.748 -0.34433816 -0.2369047 0.1127007 -0.90881048 -379.748 0 77276 -379.748 -379.748 0.052395406 0.065368872 -0.008087453 0.099904798 -379.748 0 Loop time of 0.594742 on 1 procs for 315 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.742198677 -379.747999174 -379.747999174 Force two-norm initial, final = 0.869896 0.000107241 Force max component initial, final = 0.824583 8.7344e-05 Final line search alpha, max atom move = 1 8.7344e-05 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48014 | 0.48014 | 0.48014 | 0.0 | 80.73 Neigh | 0.062439 | 0.062439 | 0.062439 | 0.0 | 10.50 Comm | 0.015721 | 0.015721 | 0.015721 | 0.0 | 2.64 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.07 Other | | 0.03592 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35931 ave 35931 max 35931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35931 Ave neighs/atom = 309.75 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 : 77276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77276 -379.92511 -379.92511 -208.1721 311.02105 -50.706861 -884.83048 -379.92511 0 77300 -379.92974 -379.92974 -52.08101 -43.288754 -20.51522 -92.439056 -379.92974 0 77400 -379.9303 -379.9303 -40.323042 -38.020822 -58.231605 -24.7167 -379.9303 0 77500 -379.93031 -379.93031 0.83609554 0.82652614 1.9744072 -0.29264669 -379.93031 0 77600 -379.93031 -379.93031 -0.011929601 0.12383606 -0.057869719 -0.10175515 -379.93031 0 77700 -379.93031 -379.93031 0.06081652 -0.0040355063 -0.0029476411 0.18943271 -379.93031 0 77800 -379.93031 -379.93031 -0.22263416 -0.22407009 -0.084502402 -0.35932999 -379.93031 0 77900 -379.93031 -379.93031 0.0040760873 0.00083758117 -0.0039731228 0.015363804 -379.93031 0 78000 -379.93031 -379.93031 -0.0021437053 -0.0014534048 -0.0018236691 -0.003154042 -379.93031 0 78100 -379.93031 -379.93031 -0.00014824035 -0.0001720295 -0.00012980394 -0.0001428876 -379.93031 0 78200 -379.93031 -379.93031 4.7933302e-09 4.1648549e-08 7.9612376e-08 -1.0688093e-07 -379.93031 0 78290 -379.93031 -379.93031 -3.6555915e-09 -8.2766517e-09 -4.6734785e-09 1.9833556e-09 -379.93031 0 Loop time of 1.81073 on 1 procs for 1014 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.925107085 -379.930307538 -379.930307538 Force two-norm initial, final = 0.854864 1.128e-11 Force max component initial, final = 0.773221 7.22859e-12 Final line search alpha, max atom move = 1 7.22859e-12 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.576 | 1.576 | 1.576 | 0.0 | 87.04 Neigh | 0.067701 | 0.067701 | 0.067701 | 0.0 | 3.74 Comm | 0.043523 | 0.043523 | 0.043523 | 0.0 | 2.40 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.0010486 | 0.0010486 | 0.0010486 | 0.0 | 0.06 Other | | 0.1222 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 Neighbor list builds = 92 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78290 -380.1081 -380.1081 -160.74487 418.64807 -4.5451795 -896.33751 -380.1081 0 78300 -380.1119 -380.1119 -212.09978 262.68335 -581.35166 -317.63102 -380.1119 0 78400 -380.11281 -380.11281 -2.837765 -1.3570736 -5.6062337 -1.5499877 -380.11281 0 78500 -380.11281 -380.11281 -0.48561824 -0.12598392 -0.37841415 -0.95245666 -380.11281 0 78600 -380.11281 -380.11281 -0.096149712 -0.1097958 -0.088251375 -0.090401965 -380.11281 0 78700 -380.11281 -380.11281 1.0433032e-05 -9.9804649e-05 6.8715193e-05 6.2388551e-05 -380.11281 0 78800 -380.11281 -380.11281 -1.1846383e-07 9.0415584e-08 -3.9014278e-07 -5.5664286e-08 -380.11281 0 78900 -380.11281 -380.11281 5.3585655e-09 1.5552134e-08 -2.5254876e-09 3.0490502e-09 -380.11281 0 78934 -380.11281 -380.11281 -1.8553921e-09 -4.5886255e-09 -6.7160079e-09 5.738457e-09 -380.11281 0 Loop time of 1.14087 on 1 procs for 644 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.10809655 -380.112811339 -380.112811339 Force two-norm initial, final = 0.894269 1.06511e-11 Force max component initial, final = 0.78309 5.86723e-12 Final line search alpha, max atom move = 1 5.86723e-12 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99131 | 0.99131 | 0.99131 | 0.0 | 86.89 Neigh | 0.045996 | 0.045996 | 0.045996 | 0.0 | 4.03 Comm | 0.027283 | 0.027283 | 0.027283 | 0.0 | 2.39 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.06 Other | | 0.07544 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35970 ave 35970 max 35970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35970 Ave neighs/atom = 310.086 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 : 78934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78934 -380.28088 -380.28088 -165.32216 404.99434 70.793382 -971.7542 -380.28088 0 79000 -380.28504 -380.28504 -44.606726 62.636337 -42.162596 -154.29392 -380.28504 0 79100 -380.28511 -380.28511 -0.73436909 -0.11355028 -2.3613769 0.27181987 -380.28511 0 79200 -380.28512 -380.28512 -0.60578883 -0.63343218 -0.30984449 -0.87408983 -380.28512 0 79300 -380.28512 -380.28512 -0.0033678573 -0.05531578 -0.035911688 0.081123895 -380.28512 0 79400 -380.28512 -380.28512 6.1707655e-05 -0.00027401596 -0.00086980053 0.0013289395 -380.28512 0 79500 -380.28512 -380.28512 2.4598085e-07 1.5009654e-06 2.0988385e-06 -2.8618613e-06 -380.28512 0 79600 -380.28512 -380.28512 2.9418859e-09 -1.7943924e-09 -6.4961665e-09 1.7116216e-08 -380.28512 0 79700 -380.28512 -380.28512 8.5748821e-09 1.7475571e-08 3.9966891e-09 4.2523859e-09 -380.28512 0 79713 -380.28512 -380.28512 -9.6899081e-10 3.7597428e-10 -4.6980312e-10 -2.8131436e-09 -380.28512 0 Loop time of 1.31181 on 1 procs for 779 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.280880103 -380.28511592 -380.28511592 Force two-norm initial, final = 0.945529 2.89562e-12 Force max component initial, final = 0.848843 2.45825e-12 Final line search alpha, max atom move = 1 2.45825e-12 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1529 | 1.1529 | 1.1529 | 0.0 | 87.89 Neigh | 0.040122 | 0.040122 | 0.040122 | 0.0 | 3.06 Comm | 0.030866 | 0.030866 | 0.030866 | 0.0 | 2.35 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.01 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.06 Other | | 0.08695 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35982 ave 35982 max 35982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35982 Ave neighs/atom = 310.19 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 : 79713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79713 -380.43488 -380.43488 -228.96263 181.7039 104.87657 -973.46835 -380.43488 0 79800 -380.4381 -380.4381 0.77787457 -1.7510962 1.478906 2.6058139 -380.4381 0 79900 -380.43811 -380.43811 1.0314491 1.3327559 0.78531122 0.9762803 -380.43811 0 80000 -380.43811 -380.43811 0.035224405 0.14107748 -0.23979234 0.20438807 -380.43811 0 80100 -380.43811 -380.43811 0.00018471796 -0.00033800485 0.00035166085 0.00054049787 -380.43811 0 80200 -380.43811 -380.43811 4.304696e-07 1.6875684e-05 -2.2571951e-05 6.9876758e-06 -380.43811 0 80227 -380.43811 -380.43811 -1.8538211e-07 3.7472101e-06 -5.0682876e-06 7.649312e-07 -380.43811 0 Loop time of 0.886557 on 1 procs for 514 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.43488052 -380.438111763 -380.438111763 Force two-norm initial, final = 0.888417 6.0058e-09 Force max component initial, final = 0.850231 4.42569e-09 Final line search alpha, max atom move = 1 4.42569e-09 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76796 | 0.76796 | 0.76796 | 0.0 | 86.62 Neigh | 0.039562 | 0.039562 | 0.039562 | 0.0 | 4.46 Comm | 0.021488 | 0.021488 | 0.021488 | 0.0 | 2.42 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.07 Other | | 0.0568 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36002 ave 36002 max 36002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36002 Ave neighs/atom = 310.362 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 : 80227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80227 -380.56327 -380.56327 -321.33342 -200.98653 88.135151 -851.14887 -380.56327 0 80300 -380.56524 -380.56524 -52.689541 -73.41786 -104.86146 20.210698 -380.56524 0 80400 -380.56529 -380.56529 -0.85044048 -3.254501 0.58419491 0.11898465 -380.56529 0 80500 -380.56529 -380.56529 0.034284814 -0.060665563 0.31013431 -0.1466143 -380.56529 0 80600 -380.56529 -380.56529 0.0047908588 0.00067703437 -0.0049360296 0.018631571 -380.56529 0 80700 -380.56529 -380.56529 -0.00044069641 -0.0014965215 0.0072920746 -0.0071176423 -380.56529 0 80800 -380.56529 -380.56529 -0.0021368055 -0.0012253111 -0.0020036305 -0.0031814749 -380.56529 0 80900 -380.56529 -380.56529 -5.8913245e-05 -0.00018577693 0.00039152396 -0.00038248676 -380.56529 0 81000 -380.56529 -380.56529 -4.287798e-08 -4.6114425e-07 -1.4630925e-07 4.7881956e-07 -380.56529 0 81100 -380.56529 -380.56529 -5.2752883e-09 2.0879154e-08 -2.3617676e-08 -1.3087343e-08 -380.56529 0 81124 -380.56529 -380.56529 4.4715326e-09 -1.3749414e-09 1.6429717e-10 1.4625242e-08 -380.56529 0 Loop time of 1.60471 on 1 procs for 897 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.56327154 -380.565287727 -380.565287727 Force two-norm initial, final = 0.78043 2.1096e-11 Force max component initial, final = 0.743288 1.27739e-11 Final line search alpha, max atom move = 1 1.27739e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4068 | 1.4068 | 1.4068 | 0.0 | 87.66 Neigh | 0.051639 | 0.051639 | 0.051639 | 0.0 | 3.22 Comm | 0.037715 | 0.037715 | 0.037715 | 0.0 | 2.35 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.01 Modify | 0.00095654 | 0.00095654 | 0.00095654 | 0.0 | 0.06 Other | | 0.1074 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36034 ave 36034 max 36034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36034 Ave neighs/atom = 310.638 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81124 -380.66194 -380.66194 -353.23449 -501.10478 107.20276 -665.80145 -380.66194 0 81200 -380.66305 -380.66305 -0.34684046 4.969257 0.9889649 -6.9987433 -380.66305 0 81300 -380.66307 -380.66307 0.035827661 0.032983728 -0.21178854 0.2862878 -380.66307 0 81400 -380.66307 -380.66307 -0.00068879641 -0.0034438444 0.042639028 -0.041261573 -380.66307 0 81500 -380.66307 -380.66307 -0.013810603 -0.021236984 -0.010850577 -0.0093442484 -380.66307 0 81600 -380.66307 -380.66307 1.0603325e-05 1.9667456e-05 2.76316e-05 -1.548908e-05 -380.66307 0 81700 -380.66307 -380.66307 3.8464575e-07 4.4392267e-07 2.8498904e-07 4.2502554e-07 -380.66307 0 81800 -380.66307 -380.66307 -1.4770535e-08 -5.0044973e-09 -4.9723214e-08 1.0416106e-08 -380.66307 0 81807 -380.66307 -380.66307 1.1029138e-08 1.7701423e-08 6.1426696e-09 9.2433203e-09 -380.66307 0 Loop time of 1.18647 on 1 procs for 683 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.661935472 -380.663065504 -380.663065504 Force two-norm initial, final = 0.740065 2.06809e-11 Force max component initial, final = 0.581311 1.54548e-11 Final line search alpha, max atom move = 1 1.54548e-11 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.038 | 1.038 | 1.038 | 0.0 | 87.49 Neigh | 0.04101 | 0.04101 | 0.04101 | 0.0 | 3.46 Comm | 0.028086 | 0.028086 | 0.028086 | 0.0 | 2.37 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.06 Other | | 0.07849 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81807 -380.72989 -380.72989 -322.49213 -660.15654 171.66198 -478.98183 -380.72989 0 81900 -380.73052 -380.73052 3.8193158 19.646818 -7.4549999 -0.73387095 -380.73052 0 82000 -380.73053 -380.73053 0.99085573 -0.99899797 1.8213181 2.150247 -380.73053 0 82100 -380.73053 -380.73053 -0.0027388133 -0.040604103 0.03050241 0.0018852533 -380.73053 0 82200 -380.73053 -380.73053 -1.3785143e-05 -0.00011451123 -3.1359518e-05 0.00010451532 -380.73053 0 82300 -380.73053 -380.73053 -1.9425192e-07 1.8032578e-06 3.7078898e-06 -6.0939034e-06 -380.73053 0 82400 -380.73053 -380.73053 -8.6768445e-09 -2.5780314e-08 7.8935074e-09 -8.1437269e-09 -380.73053 0 82478 -380.73053 -380.73053 -2.0428153e-09 -2.4936731e-09 -1.2958766e-09 -2.3388963e-09 -380.73053 0 Loop time of 1.18878 on 1 procs for 671 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.729888177 -380.730528649 -380.730528649 Force two-norm initial, final = 0.730286 3.59263e-12 Force max component initial, final = 0.576248 2.17701e-12 Final line search alpha, max atom move = 1 2.17701e-12 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0394 | 1.0394 | 1.0394 | 0.0 | 87.44 Neigh | 0.040767 | 0.040767 | 0.040767 | 0.0 | 3.43 Comm | 0.028578 | 0.028578 | 0.028578 | 0.0 | 2.40 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.06 Other | | 0.07914 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 82478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82478 -380.76887 -380.76887 -240.9472 -690.76514 262.06794 -294.14441 -380.76887 0 82500 -380.76919 -380.76919 62.754147 46.553857 50.085019 91.623566 -380.76919 0 82600 -380.76923 -380.76923 -5.3340958 -4.8094101 -4.4232835 -6.7695939 -380.76923 0 82700 -380.76923 -380.76923 -0.19481046 -1.6263814 -1.5551925 2.5971425 -380.76923 0 82800 -380.76923 -380.76923 0.060144593 0.94110852 -0.76833931 0.0076645662 -380.76923 0 82900 -380.76923 -380.76923 0.072665785 -0.21895717 0.37626052 0.060694 -380.76923 0 83000 -380.76923 -380.76923 0.084655319 0.23214271 0.074921977 -0.053098731 -380.76923 0 83100 -380.76923 -380.76923 0.14770099 0.26851672 0.12731951 0.047266748 -380.76923 0 83200 -380.76923 -380.76923 0.097495058 0.12180574 0.074694997 0.095984433 -380.76923 0 83300 -380.76923 -380.76923 0.0019183287 0.0018654687 0.0010346634 0.002854854 -380.76923 0 83400 -380.76923 -380.76923 -4.1830428e-06 0.00012584016 -1.5628494e-05 -0.0001227608 -380.76923 0 83500 -380.76923 -380.76923 -4.9716762e-06 -7.0682873e-05 9.5589316e-06 4.6208913e-05 -380.76923 0 83600 -380.76923 -380.76923 9.4527621e-09 2.7041426e-08 -1.3732774e-08 1.5049635e-08 -380.76923 0 83695 -380.76923 -380.76923 -1.049498e-09 -1.0465211e-09 -7.6229748e-10 -1.3396755e-09 -380.76923 0 Loop time of 2.12127 on 1 procs for 1217 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.768867419 -380.769232629 -380.769232629 Force two-norm initial, final = 0.694985 2.42881e-12 Force max component initial, final = 0.602833 1.16904e-12 Final line search alpha, max atom move = 1 1.16904e-12 Iterations, force evaluations = 1217 2434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9086 | 1.9086 | 1.9086 | 0.0 | 89.98 Neigh | 0.016159 | 0.016159 | 0.016159 | 0.0 | 0.76 Comm | 0.047813 | 0.047813 | 0.047813 | 0.0 | 2.25 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.01 Modify | 0.0013816 | 0.0013816 | 0.0013816 | 0.0 | 0.07 Other | | 0.147 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 83695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83695 -380.78111 -380.78111 -90.791726 -547.11615 370.24468 -95.503706 -380.78111 0 83700 -380.78126 -380.78126 -2.9990828 -40.017538 34.024349 -3.0040588 -380.78126 0 83800 -380.7813 -380.7813 3.1711151 0.922383 -3.824663 12.415625 -380.7813 0 83900 -380.7813 -380.7813 0.35648877 -0.36310178 -1.2515426 2.6841107 -380.7813 0 84000 -380.7813 -380.7813 0.76262276 1.5665783 0.74806905 -0.026779043 -380.7813 0 84100 -380.7813 -380.7813 -0.041719027 -0.046679143 -0.032335342 -0.046142596 -380.7813 0 84200 -380.7813 -380.7813 -0.00013707165 -0.00015341061 -0.0010303086 0.00077250431 -380.7813 0 84300 -380.7813 -380.7813 8.5211791e-06 -2.0396723e-05 -2.4250865e-05 7.0211125e-05 -380.7813 0 84323 -380.7813 -380.7813 0.00031535146 0.00011571845 0.00027575777 0.00055457817 -380.7813 0 Loop time of 1.17327 on 1 procs for 628 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.781111412 -380.781298584 -380.781298584 Force two-norm initial, final = 0.582647 5.6162e-07 Force max component initial, final = 0.477388 4.83879e-07 Final line search alpha, max atom move = 1 4.83879e-07 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0275 | 1.0275 | 1.0275 | 0.0 | 87.58 Neigh | 0.036619 | 0.036619 | 0.036619 | 0.0 | 3.12 Comm | 0.028163 | 0.028163 | 0.028163 | 0.0 | 2.40 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.06 Other | | 0.08008 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 84323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84323 -380.7686 -380.7686 94.619124 54.392259 130.54489 98.920228 -380.7686 0 84400 -380.76862 -380.76862 -0.50541452 -0.74953302 0.066392856 -0.8331034 -380.76862 0 84500 -380.76862 -380.76862 -0.0034350757 -0.024587147 0.031238628 -0.016956708 -380.76862 0 84600 -380.76862 -380.76862 -0.00748319 0.047007718 -0.0021219952 -0.067335293 -380.76862 0 84700 -380.76862 -380.76862 -0.00021388975 -0.00059526615 0.00024087529 -0.00028727839 -380.76862 0 84800 -380.76862 -380.76862 -1.6949841e-08 -1.7467654e-07 -8.0586222e-08 2.0441324e-07 -380.76862 0 84878 -380.76862 -380.76862 3.6798253e-09 4.5954189e-09 3.4932431e-09 2.9508139e-09 -380.76862 0 Loop time of 0.973174 on 1 procs for 555 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.768596731 -380.768619203 -380.768619203 Force two-norm initial, final = 0.151026 7.30302e-12 Force max component initial, final = 0.1139 4.00979e-12 Final line search alpha, max atom move = 1 4.00979e-12 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8703 | 0.8703 | 0.8703 | 0.0 | 89.43 Neigh | 0.011566 | 0.011566 | 0.011566 | 0.0 | 1.19 Comm | 0.022131 | 0.022131 | 0.022131 | 0.0 | 2.27 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.06 Other | | 0.06844 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 84878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84878 -380.75468 -380.75468 86.738657 -300.13936 454.02432 106.33102 -380.75468 0 84900 -380.75481 -380.75481 17.134522 51.276393 2.3492159 -2.2220421 -380.75481 0 85000 -380.75482 -380.75482 0.0044726675 -0.125539 0.23672967 -0.097772673 -380.75482 0 85100 -380.75482 -380.75482 0.084467709 -0.01096154 0.18726882 0.077095853 -380.75482 0 85200 -380.75482 -380.75482 0.000656612 0.0014004224 0.00033980253 0.00022961109 -380.75482 0 85300 -380.75482 -380.75482 1.1797413e-07 1.2313567e-07 1.3645466e-07 9.4332066e-08 -380.75482 0 85390 -380.75482 -380.75482 7.8794555e-08 4.8510772e-07 -2.5609302e-07 7.3689679e-09 -380.75482 0 Loop time of 0.891694 on 1 procs for 512 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.754677191 -380.754815633 -380.754815633 Force two-norm initial, final = 0.484165 4.83305e-10 Force max component initial, final = 0.396161 4.23427e-10 Final line search alpha, max atom move = 1 4.23427e-10 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79699 | 0.79699 | 0.79699 | 0.0 | 89.38 Neigh | 0.012627 | 0.012627 | 0.012627 | 0.0 | 1.42 Comm | 0.020502 | 0.020502 | 0.020502 | 0.0 | 2.30 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.07 Other | | 0.06084 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 85390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85390 -380.71784 -380.71784 250.94561 -47.609917 522.74636 277.7004 -380.71784 0 85400 -380.71801 -380.71801 -69.562338 -14.651565 -94.772148 -99.2633 -380.71801 0 85500 -380.71808 -380.71808 -6.5954732 -4.391303 -5.8163448 -9.5787717 -380.71808 0 85600 -380.71808 -380.71808 -0.78749167 1.9238198 0.32616877 -4.6124636 -380.71808 0 85700 -380.71808 -380.71808 -1.8220769 -3.5274717 -2.466946 0.52818697 -380.71808 0 85800 -380.71808 -380.71808 0.097654541 -0.34162214 0.25380126 0.3807845 -380.71808 0 85900 -380.71808 -380.71808 -0.0011361713 -0.0087067823 -0.012800575 0.018098843 -380.71808 0 86000 -380.71808 -380.71808 0.0040081848 0.0041982978 0.0039622808 0.0038639759 -380.71808 0 86100 -380.71808 -380.71808 1.1685433e-06 7.7837859e-06 5.4790624e-06 -9.7572183e-06 -380.71808 0 86200 -380.71808 -380.71808 -7.5908993e-08 -7.4673973e-08 -7.8043003e-08 -7.5010001e-08 -380.71808 0 86297 -380.71808 -380.71808 7.3383239e-10 -1.8279023e-10 1.2986707e-09 1.0856167e-09 -380.71808 0 Loop time of 1.57579 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 = -380.717835026 -380.718084235 -380.718084235 Force two-norm initial, final = 0.519595 3.34125e-12 Force max component initial, final = 0.456153 1.13312e-12 Final line search alpha, max atom move = 1 1.13312e-12 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4139 | 1.4139 | 1.4139 | 0.0 | 89.73 Neigh | 0.017555 | 0.017555 | 0.017555 | 0.0 | 1.11 Comm | 0.035353 | 0.035353 | 0.035353 | 0.0 | 2.24 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.02 Modify | 0.00095201 | 0.00095201 | 0.00095201 | 0.0 | 0.06 Other | | 0.1078 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 86297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86297 -380.66285 -380.66285 369.77304 122.56899 540.57051 446.17962 -380.66285 0 86300 -380.66293 -380.66293 107.62937 95.584282 91.234361 136.06948 -380.66293 0 86400 -380.66345 -380.66345 12.391297 13.824065 25.374873 -2.0250466 -380.66345 0 86500 -380.66345 -380.66345 1.6374589 0.29944693 1.8230431 2.7898866 -380.66345 0 86600 -380.66345 -380.66345 0.25293477 0.0010320025 0.69249968 0.065272615 -380.66345 0 86700 -380.66345 -380.66345 0.44621026 1.5032187 -0.018657041 -0.14593088 -380.66345 0 86800 -380.66345 -380.66345 0.12117418 0.051693343 0.24827483 0.063554373 -380.66345 0 86900 -380.66345 -380.66345 0.086923236 0.034112518 0.082610024 0.14404717 -380.66345 0 87000 -380.66345 -380.66345 0.020093009 0.059046432 0.033193238 -0.031960643 -380.66345 0 87100 -380.66345 -380.66345 0.00034908458 0.00010532771 0.00066692472 0.0002750013 -380.66345 0 87200 -380.66345 -380.66345 -6.3201979e-06 -6.2007287e-06 -6.2224733e-06 -6.5373919e-06 -380.66345 0 87300 -380.66345 -380.66345 -4.5821457e-09 4.7280806e-08 3.6105318e-08 -9.713256e-08 -380.66345 0 87333 -380.66345 -380.66345 -7.2382324e-09 -9.9132563e-09 -7.2292688e-09 -4.5721723e-09 -380.66345 0 Loop time of 1.79084 on 1 procs for 1036 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.662845571 -380.663450773 -380.663450773 Force two-norm initial, final = 0.625176 1.18561e-11 Force max component initial, final = 0.471789 8.65487e-12 Final line search alpha, max atom move = 1 8.65487e-12 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6017 | 1.6017 | 1.6017 | 0.0 | 89.44 Neigh | 0.025486 | 0.025486 | 0.025486 | 0.0 | 1.42 Comm | 0.040987 | 0.040987 | 0.040987 | 0.0 | 2.29 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.01 Modify | 0.0011189 | 0.0011189 | 0.0011189 | 0.0 | 0.06 Other | | 0.1212 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 37 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 : 87333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87333 -380.59865 -380.59865 386.48091 87.462464 492.42148 579.55878 -380.59865 0 87400 -380.59984 -380.59984 -1.7455797 -5.7399688 -3.5233431 4.0265729 -380.59984 0 87500 -380.59984 -380.59984 -1.104416 -1.3034291 -1.4635778 -0.54624099 -380.59984 0 87600 -380.59984 -380.59984 -0.45794863 -0.24832988 0.049857568 -1.1753736 -380.59984 0 87700 -380.59984 -380.59984 -2.3457368 -4.0093635 -0.98410703 -2.0437399 -380.59984 0 87800 -380.59984 -380.59984 0.072485181 0.023871823 0.096186686 0.097397034 -380.59984 0 87900 -380.59984 -380.59984 0.040246366 0.033571982 0.015297643 0.071869474 -380.59984 0 88000 -380.59984 -380.59984 0.015858984 0.0077493885 0.016021874 0.02380569 -380.59984 0 88100 -380.59984 -380.59984 0.0051684755 0.0063473349 -0.0005846758 0.0097427674 -380.59984 0 88200 -380.59984 -380.59984 2.8410189e-06 2.7217015e-05 1.7011286e-05 -3.5705244e-05 -380.59984 0 88300 -380.59984 -380.59984 -4.7677953e-08 -5.7072143e-08 -3.845905e-08 -4.7502667e-08 -380.59984 0 88357 -380.59984 -380.59984 -1.2731037e-09 3.7928734e-10 2.5383161e-09 -6.7369146e-09 -380.59984 0 Loop time of 1.82153 on 1 procs for 1024 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.598649677 -380.599844345 -380.599844345 Force two-norm initial, final = 0.676788 7.25799e-12 Force max component initial, final = 0.505947 5.88159e-12 Final line search alpha, max atom move = 1 5.88159e-12 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6257 | 1.6257 | 1.6257 | 0.0 | 89.25 Neigh | 0.030556 | 0.030556 | 0.030556 | 0.0 | 1.68 Comm | 0.041054 | 0.041054 | 0.041054 | 0.0 | 2.25 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.01 Modify | 0.0011275 | 0.0011275 | 0.0011275 | 0.0 | 0.06 Other | | 0.1229 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36042 ave 36042 max 36042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36042 Ave neighs/atom = 310.707 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88357 -380.53337 -380.53337 219.45349 -271.49126 381.82792 548.02383 -380.53337 0 88400 -380.5345 -380.5345 1.5472779 7.8202807 -3.7436473 0.56520015 -380.5345 0 88500 -380.53456 -380.53456 2.8056002 1.8927161 2.9378295 3.5862551 -380.53456 0 88600 -380.53457 -380.53457 -0.42141074 -1.3407891 3.472326 -3.395769 -380.53457 0 88700 -380.53457 -380.53457 -0.030911065 -0.038479073 -0.030520603 -0.023733519 -380.53457 0 88800 -380.53457 -380.53457 -0.00022720862 0.00018708396 -0.00079799808 -7.071176e-05 -380.53457 0 88900 -380.53457 -380.53457 -4.2150693e-05 -4.6267222e-05 -2.8536545e-05 -5.1648313e-05 -380.53457 0 89000 -380.53457 -380.53457 -6.2951993e-09 -5.138228e-09 -1.0588049e-08 -3.159321e-09 -380.53457 0 89100 -380.53457 -380.53457 1.4443907e-09 -4.2613185e-08 2.4299045e-08 2.2647312e-08 -380.53457 0 89126 -380.53457 -380.53457 -1.622428e-08 -1.0647916e-08 -1.3255406e-08 -2.4769517e-08 -380.53457 0 Loop time of 1.34711 on 1 procs for 769 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.533369239 -380.534565537 -380.534565537 Force two-norm initial, final = 0.63796 2.6993e-11 Force max component initial, final = 0.478551 2.16273e-11 Final line search alpha, max atom move = 1 2.16273e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1876 | 1.1876 | 1.1876 | 0.0 | 88.16 Neigh | 0.038224 | 0.038224 | 0.038224 | 0.0 | 2.84 Comm | 0.030988 | 0.030988 | 0.030988 | 0.0 | 2.30 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Modify | 0.00088215 | 0.00088215 | 0.00088215 | 0.0 | 0.07 Other | | 0.08929 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36034 ave 36034 max 36034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36034 Ave neighs/atom = 310.638 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 : 89126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89126 -380.47146 -380.47146 62.642302 -527.22516 271.72897 443.42309 -380.47146 0 89200 -380.47232 -380.47232 -0.91843799 -4.4518759 1.0991593 0.59740256 -380.47232 0 89300 -380.47233 -380.47233 3.2683984 5.2277596 0.80724697 3.7701887 -380.47233 0 89400 -380.47233 -380.47233 0.52230468 0.45995487 0.71985727 0.38710191 -380.47233 0 89500 -380.47233 -380.47233 -5.9952094e-05 0.00021441895 -0.00026169588 -0.00013257936 -380.47233 0 89600 -380.47233 -380.47233 1.4481942e-06 -1.736187e-06 5.0486868e-06 1.0320828e-06 -380.47233 0 89700 -380.47233 -380.47233 1.9295111e-06 2.960118e-06 7.6269701e-07 2.0657184e-06 -380.47233 0 89800 -380.47233 -380.47233 -3.7216458e-09 8.2376496e-09 -1.7094776e-08 -2.3078114e-09 -380.47233 0 89841 -380.47233 -380.47233 -3.6988283e-09 -3.4957891e-09 -5.4275883e-09 -2.1731074e-09 -380.47233 0 Loop time of 1.29263 on 1 procs for 715 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.471462634 -380.472326143 -380.472326143 Force two-norm initial, final = 0.651697 6.76049e-12 Force max component initial, final = 0.460469 4.73993e-12 Final line search alpha, max atom move = 1 4.73993e-12 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1343 | 1.1343 | 1.1343 | 0.0 | 87.75 Neigh | 0.041349 | 0.041349 | 0.041349 | 0.0 | 3.20 Comm | 0.030238 | 0.030238 | 0.030238 | 0.0 | 2.34 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.06 Other | | 0.08581 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35994 ave 35994 max 35994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35994 Ave neighs/atom = 310.293 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 : 89841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89841 -380.42126 -380.42126 18.435438 -460.63869 174.72338 341.22162 -380.42126 0 89900 -380.42174 -380.42174 -4.6279795 7.5319695 -16.166332 -5.2495765 -380.42174 0 90000 -380.42178 -380.42178 -0.0071675895 -0.073930174 -0.20707888 0.25950629 -380.42178 0 90100 -380.42178 -380.42178 0.16212847 0.17484359 0.18521133 0.12633051 -380.42178 0 90200 -380.42178 -380.42178 0.0062443055 -0.01063151 0.022061539 0.0073028871 -380.42178 0 90300 -380.42178 -380.42178 0.004101328 0.005477708 0.0039221532 0.0029041229 -380.42178 0 90400 -380.42178 -380.42178 0.005712558 0.0070357711 0.0040790377 0.0060228653 -380.42178 0 90500 -380.42178 -380.42178 0.0004727559 0.00042950812 0.00084199832 0.00014676124 -380.42178 0 90600 -380.42178 -380.42178 7.7060612e-05 -6.7792862e-05 0.00021295103 8.6023673e-05 -380.42178 0 90700 -380.42178 -380.42178 -2.0686741e-08 -1.1667936e-08 -1.9824073e-08 -3.0568213e-08 -380.42178 0 90773 -380.42178 -380.42178 -3.6662498e-09 -1.4636771e-09 -2.4754307e-09 -7.0596415e-09 -380.42178 0 Loop time of 1.65821 on 1 procs for 932 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.421257446 -380.421781028 -380.421781028 Force two-norm initial, final = 0.526703 7.13043e-12 Force max component initial, final = 0.402345 6.16512e-12 Final line search alpha, max atom move = 1 6.16512e-12 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4474 | 1.4474 | 1.4474 | 0.0 | 87.28 Neigh | 0.062055 | 0.062055 | 0.062055 | 0.0 | 3.74 Comm | 0.038476 | 0.038476 | 0.038476 | 0.0 | 2.32 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.0010223 | 0.0010223 | 0.0010223 | 0.0 | 0.06 Other | | 0.1091 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90773 -380.39213 -380.39213 7.8601705 -253.05714 70.733636 205.90402 -380.39213 0 90800 -380.39229 -380.39229 -20.496567 -35.113328 -20.61267 -5.7637021 -380.39229 0 90900 -380.39231 -380.39231 -5.3849796 -3.6910151 -10.836997 -1.6269264 -380.39231 0 91000 -380.39231 -380.39231 4.5911111 4.5974682 6.4127655 2.7630995 -380.39231 0 91100 -380.39231 -380.39231 -0.65980898 -1.1222423 -1.439662 0.58247745 -380.39231 0 91200 -380.39231 -380.39231 -0.0095001881 -0.0071418687 -0.21925166 0.19789296 -380.39231 0 91300 -380.39231 -380.39231 0.02606022 -0.0098744182 -0.0093963552 0.097451432 -380.39231 0 91400 -380.39231 -380.39231 0.013321767 0.01921617 0.0066718527 0.014077277 -380.39231 0 91500 -380.39231 -380.39231 -0.00032438664 -0.0076708301 0.0025944378 0.0041032324 -380.39231 0 91600 -380.39231 -380.39231 -1.4616153e-05 2.0426827e-05 -1.3758023e-05 -5.0517265e-05 -380.39231 0 91700 -380.39231 -380.39231 -1.3102136e-08 5.6902363e-09 -2.1391928e-08 -2.3604716e-08 -380.39231 0 91800 -380.39231 -380.39231 -1.3348699e-08 -3.3154222e-08 1.1936166e-08 -1.882804e-08 -380.39231 0 91824 -380.39231 -380.39231 -2.4419427e-09 -3.6085535e-09 -2.1617386e-09 -1.555536e-09 -380.39231 0 Loop time of 1.87209 on 1 procs for 1051 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.392128523 -380.392310852 -380.392310852 Force two-norm initial, final = 0.29335 4.65121e-12 Force max component initial, final = 0.221043 3.15262e-12 Final line search alpha, max atom move = 1 3.15262e-12 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6815 | 1.6815 | 1.6815 | 0.0 | 89.82 Neigh | 0.01992 | 0.01992 | 0.01992 | 0.0 | 1.06 Comm | 0.04159 | 0.04159 | 0.04159 | 0.0 | 2.22 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.01 Modify | 0.0011165 | 0.0011165 | 0.0011165 | 0.0 | 0.06 Other | | 0.1277 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 91824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91824 -380.38921 -380.38921 -10.731693 -13.313166 -42.207338 23.325426 -380.38921 0 91900 -380.38924 -380.38924 5.1965959 7.0236807 5.2496982 3.316409 -380.38924 0 92000 -380.38924 -380.38924 0.14249536 0.73907823 -1.716709 1.4051169 -380.38924 0 92100 -380.38924 -380.38924 0.19388885 -0.33193595 0.15973835 0.75386415 -380.38924 0 92200 -380.38924 -380.38924 0.0038665253 0.045093752 0.011882629 -0.045376805 -380.38924 0 92274 -380.38924 -380.38924 2.4886493e-05 3.6389472e-05 5.4065692e-05 -1.5795686e-05 -380.38924 0 Loop time of 0.779654 on 1 procs for 450 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.389213707 -380.389244481 -380.389244481 Force two-norm initial, final = 0.0462249 2.64856e-07 Force max component initial, final = 0.0368689 5.91916e-08 Final line search alpha, max atom move = 1 5.91916e-08 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69552 | 0.69552 | 0.69552 | 0.0 | 89.21 Neigh | 0.014873 | 0.014873 | 0.014873 | 0.0 | 1.91 Comm | 0.017395 | 0.017395 | 0.017395 | 0.0 | 2.23 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.06 Other | | 0.0513 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 92274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92274 -380.4119 -380.4119 -46.327285 213.37032 -157.23703 -195.11514 -380.4119 0 92300 -380.41211 -380.41211 -7.4211059 37.949205 -11.758542 -48.453982 -380.41211 0 92400 -380.41214 -380.41214 -0.10898244 -0.025760649 -5.6243665 5.3231799 -380.41214 0 92500 -380.41214 -380.41214 -1.0791972 -0.75765033 -2.8765402 0.39659885 -380.41214 0 92600 -380.41214 -380.41214 0.03643891 -0.29645887 -0.22820138 0.63397698 -380.41214 0 92700 -380.41214 -380.41214 -0.032271423 -0.016367331 -0.043647388 -0.036799549 -380.41214 0 92800 -380.41214 -380.41214 -0.0028171597 0.00069134779 -0.0019453557 -0.0071974713 -380.41214 0 92900 -380.41214 -380.41214 -0.00048505859 -0.00050656015 -0.000144687 -0.00080392864 -380.41214 0 93000 -380.41214 -380.41214 -1.1880283e-05 -2.1156909e-05 -8.9147102e-06 -5.5692296e-06 -380.41214 0 93100 -380.41214 -380.41214 -5.3023111e-09 9.8217466e-09 1.3849346e-08 -3.9578025e-08 -380.41214 0 93154 -380.41214 -380.41214 -1.8296451e-08 -1.0092321e-08 -2.6713117e-08 -1.8083914e-08 -380.41214 0 Loop time of 1.54794 on 1 procs for 880 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.411895511 -380.412136993 -380.412136993 Force two-norm initial, final = 0.290903 3.04517e-11 Force max component initial, final = 0.186381 2.33347e-11 Final line search alpha, max atom move = 1 2.33347e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3842 | 1.3842 | 1.3842 | 0.0 | 89.42 Neigh | 0.025473 | 0.025473 | 0.025473 | 0.0 | 1.65 Comm | 0.03475 | 0.03475 | 0.03475 | 0.0 | 2.24 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.00092363 | 0.00092363 | 0.00092363 | 0.0 | 0.06 Other | | 0.1024 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 93154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93154 -380.45464 -380.45464 -105.12833 367.8227 -268.08361 -415.12409 -380.45464 0 93200 -380.45534 -380.45534 5.7208396 -13.963666 23.668901 7.4572843 -380.45534 0 93300 -380.45539 -380.45539 -1.2535145 -1.9162147 0.45002403 -2.2943529 -380.45539 0 93400 -380.45539 -380.45539 0.24097915 0.07555496 -0.42191587 1.0692984 -380.45539 0 93500 -380.45539 -380.45539 2.1315177 1.6776479 1.9094546 2.8074505 -380.45539 0 93600 -380.45539 -380.45539 -0.0085358046 0.11707799 0.035933606 -0.17861901 -380.45539 0 93700 -380.45539 -380.45539 0.00027187121 0.00031073366 0.00014938326 0.00035549672 -380.45539 0 93800 -380.45539 -380.45539 3.5221051e-06 6.6195789e-06 3.0350232e-05 -2.6403496e-05 -380.45539 0 93900 -380.45539 -380.45539 5.8746663e-07 6.2878882e-07 6.2071984e-07 5.1289123e-07 -380.45539 0 93992 -380.45539 -380.45539 -7.0381117e-10 4.2819634e-10 -5.2601073e-10 -2.0136191e-09 -380.45539 0 Loop time of 1.49043 on 1 procs for 838 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.454644968 -380.455388059 -380.455388059 Force two-norm initial, final = 0.543455 3.26756e-12 Force max component initial, final = 0.362595 1.75905e-12 Final line search alpha, max atom move = 1 1.75905e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3073 | 1.3073 | 1.3073 | 0.0 | 87.71 Neigh | 0.051036 | 0.051036 | 0.051036 | 0.0 | 3.42 Comm | 0.034241 | 0.034241 | 0.034241 | 0.0 | 2.30 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00088477 | 0.00088477 | 0.00088477 | 0.0 | 0.06 Other | | 0.09678 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93992 -380.51003 -380.51003 -236.03292 291.61738 -383.85554 -615.86062 -380.51003 0 94000 -380.51088 -380.51088 -61.717948 -116.44512 -5.1722468 -63.536476 -380.51088 0 94100 -380.51137 -380.51137 1.1484982 11.061315 -0.47778324 -7.1380366 -380.51137 0 94200 -380.51137 -380.51137 -1.6768156 -1.6272292 -2.8384297 -0.56478794 -380.51137 0 94300 -380.51137 -380.51137 -1.3567402 -1.5131248 -1.8994694 -0.65762634 -380.51137 0 94400 -380.51137 -380.51137 0.3637859 0.36293065 0.26688652 0.46154053 -380.51137 0 94461 -380.51137 -380.51137 0.00042027728 0.0024993617 -0.00099500067 -0.00024352923 -380.51137 0 Loop time of 0.886293 on 1 procs for 469 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.510026591 -380.511371006 -380.511371006 Force two-norm initial, final = 0.691464 8.99058e-06 Force max component initial, final = 0.537874 2.18191e-06 Final line search alpha, max atom move = 1 2.18191e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74326 | 0.74326 | 0.74326 | 0.0 | 83.86 Neigh | 0.065014 | 0.065014 | 0.065014 | 0.0 | 7.34 Comm | 0.021678 | 0.021678 | 0.021678 | 0.0 | 2.45 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00052691 | 0.00052691 | 0.00052691 | 0.0 | 0.06 Other | | 0.05571 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 94461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94461 -380.57282 -380.57282 -422.81444 -16.790892 -511.01442 -740.638 -380.57282 0 94500 -380.57437 -380.57437 -32.21074 -23.257326 -78.777154 5.4022592 -380.57437 0 94600 -380.57449 -380.57449 2.0827743 3.8765319 2.5781949 -0.20640398 -380.57449 0 94700 -380.57449 -380.57449 -2.9662817 -4.2153146 -2.7024299 -1.9811005 -380.57449 0 94800 -380.57449 -380.57449 -0.03286404 -0.02630634 -0.010902305 -0.061383475 -380.57449 0 94900 -380.57449 -380.57449 0.0066734029 0.016584324 0.0099835129 -0.0065476279 -380.57449 0 95000 -380.57449 -380.57449 4.1666721e-05 -0.00030256131 -0.00011597143 0.00054353291 -380.57449 0 95100 -380.57449 -380.57449 1.0612977e-05 1.891855e-05 1.9873395e-05 -6.9530141e-06 -380.57449 0 95200 -380.57449 -380.57449 2.8135889e-08 3.0550769e-07 3.7735228e-07 -5.9845231e-07 -380.57449 0 95261 -380.57449 -380.57449 2.3938848e-08 3.5495136e-08 -9.782459e-09 4.6103867e-08 -380.57449 0 Loop time of 1.46979 on 1 procs for 800 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.572817091 -380.574489657 -380.574489657 Force two-norm initial, final = 0.796319 5.20621e-11 Force max component initial, final = 0.646729 4.02571e-11 Final line search alpha, max atom move = 1 4.02571e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2779 | 1.2779 | 1.2779 | 0.0 | 86.95 Neigh | 0.059806 | 0.059806 | 0.059806 | 0.0 | 4.07 Comm | 0.034435 | 0.034435 | 0.034435 | 0.0 | 2.34 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00086474 | 0.00086474 | 0.00086474 | 0.0 | 0.06 Other | | 0.09655 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 95261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95261 -380.63544 -380.63544 -434.45938 -78.324431 -595.37256 -629.68114 -380.63544 0 95300 -380.6364 -380.6364 0.053725903 11.637667 -0.095788824 -11.380701 -380.6364 0 95400 -380.63646 -380.63646 -0.56118907 0.30796543 5.0592846 -7.0508173 -380.63646 0 95500 -380.63646 -380.63646 0.62137036 0.74552091 0.49502187 0.62356831 -380.63646 0 95595 -380.63646 -380.63646 -0.033835321 -0.0051021999 -0.066990072 -0.02941369 -380.63646 0 Loop time of 0.646429 on 1 procs for 334 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.635435808 -380.636458685 -380.636458685 Force two-norm initial, final = 0.766281 6.43708e-05 Force max component initial, final = 0.54968 5.84763e-05 Final line search alpha, max atom move = 1 5.84763e-05 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56015 | 0.56015 | 0.56015 | 0.0 | 86.65 Neigh | 0.027514 | 0.027514 | 0.027514 | 0.0 | 4.26 Comm | 0.014779 | 0.014779 | 0.014779 | 0.0 | 2.29 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.06 Other | | 0.04353 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 95595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95595 -380.68386 -380.68386 -300.48026 109.98313 -610.39674 -401.02716 -380.68386 0 95600 -380.68407 -380.68407 -55.416093 232.85413 -71.808456 -327.29396 -380.68407 0 95700 -380.68427 -380.68427 -1.0337167 7.3269979 0.44662113 -10.874769 -380.68427 0 95800 -380.68427 -380.68427 0.032500595 -2.0127474 -0.063071675 2.1733209 -380.68427 0 95900 -380.68427 -380.68427 -1.1109317 -0.9349892 -1.0832607 -1.3145453 -380.68427 0 96000 -380.68427 -380.68427 -0.013568378 -1.113025 -0.5415358 1.6138556 -380.68427 0 96100 -380.68427 -380.68427 0.0068947441 0.03266577 -0.0023710367 -0.0096105013 -380.68427 0 96200 -380.68427 -380.68427 0.00026179891 0.00017569462 0.00021601913 0.00039368298 -380.68427 0 96300 -380.68427 -380.68427 2.9782605e-05 3.0081018e-05 2.850408e-05 3.0762717e-05 -380.68427 0 96400 -380.68427 -380.68427 2.1251712e-07 4.3522788e-07 2.4315667e-07 -4.0833204e-08 -380.68427 0 96483 -380.68427 -380.68427 -7.8045382e-09 -2.5205019e-09 -1.0818991e-08 -1.0074121e-08 -380.68427 0 Loop time of 1.60014 on 1 procs for 888 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.68385703 -380.684274739 -380.684274739 Force two-norm initial, final = 0.646945 1.49199e-11 Force max component initial, final = 0.5327 9.44314e-12 Final line search alpha, max atom move = 1 9.44314e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4211 | 1.4211 | 1.4211 | 0.0 | 88.81 Neigh | 0.035101 | 0.035101 | 0.035101 | 0.0 | 2.19 Comm | 0.036027 | 0.036027 | 0.036027 | 0.0 | 2.25 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 0.06 Other | | 0.1068 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96483 -380.70807 -380.70807 -130.42979 353.96627 -568.34535 -176.9103 -380.70807 0 96500 -380.70828 -380.70828 -5.491104 30.432896 -13.022665 -33.883543 -380.70828 0 96600 -380.70829 -380.70829 0.23619346 1.5487969 -1.295536 0.45531942 -380.70829 0 96700 -380.70829 -380.70829 0.0045505513 0.55742828 -0.55768337 0.01390674 -380.70829 0 96800 -380.70829 -380.70829 0.26909747 -0.53925817 0.19477306 1.1517775 -380.70829 0 96900 -380.70829 -380.70829 0.33966138 0.32998125 0.28370127 0.40530164 -380.70829 0 97000 -380.70829 -380.70829 -0.020295301 -0.01962786 -0.030568474 -0.010689569 -380.70829 0 97100 -380.70829 -380.70829 -1.6134008e-05 -8.214956e-05 0.00032421569 -0.00029046815 -380.70829 0 97200 -380.70829 -380.70829 -4.971185e-08 -4.9995483e-07 3.970865e-07 -4.6267217e-08 -380.70829 0 97284 -380.70829 -380.70829 3.4888671e-08 6.0479686e-08 -2.0392707e-09 4.6225597e-08 -380.70829 0 Loop time of 1.44482 on 1 procs for 801 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.708072035 -380.708293138 -380.708293138 Force two-norm initial, final = 0.604779 6.6674e-11 Force max component initial, final = 0.495909 5.27493e-11 Final line search alpha, max atom move = 1 5.27493e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3031 | 1.3031 | 1.3031 | 0.0 | 90.19 Neigh | 0.012804 | 0.012804 | 0.012804 | 0.0 | 0.89 Comm | 0.031526 | 0.031526 | 0.031526 | 0.0 | 2.18 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.01 Modify | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.06 Other | | 0.09636 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 97284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97284 -380.7036 -380.7036 44.735555 577.90228 -488.01748 44.321864 -380.7036 0 97300 -380.70382 -380.70382 3.4810188 2.8268189 4.0130544 3.6031833 -380.70382 0 97400 -380.70382 -380.70382 -2.10694 -3.4429811 -0.85453904 -2.0233 -380.70382 0 97500 -380.70382 -380.70382 1.4236964 1.3687261 1.0541711 1.8481918 -380.70382 0 97600 -380.70382 -380.70382 0.64481888 0.56249917 0.56663186 0.80532562 -380.70382 0 97700 -380.70382 -380.70382 0.035023724 0.15038077 -0.01415826 -0.031151338 -380.70382 0 97800 -380.70382 -380.70382 0.0084805568 0.020594685 0.0043960721 0.00045091337 -380.70382 0 97900 -380.70382 -380.70382 7.5016185e-05 0.00013774335 -0.00025734468 0.00034464988 -380.70382 0 97981 -380.70382 -380.70382 -6.1153382e-06 2.4697708e-05 -1.8099652e-05 -2.4944071e-05 -380.70382 0 Loop time of 1.26858 on 1 procs for 697 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.703602519 -380.703821447 -380.703821447 Force two-norm initial, final = 0.661227 4.30119e-08 Force max component initial, final = 0.504207 2.17636e-08 Final line search alpha, max atom move = 1 2.17636e-08 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.147 | 1.147 | 1.147 | 0.0 | 90.42 Neigh | 0.0056865 | 0.0056865 | 0.0056865 | 0.0 | 0.45 Comm | 0.028279 | 0.028279 | 0.028279 | 0.0 | 2.23 Output | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.03 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.06 Other | | 0.08639 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 97981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97981 -380.66882 -380.66882 190.02573 706.98054 -392.58879 255.68543 -380.66882 0 98000 -380.66914 -380.66914 15.263341 -2.2496486 24.188478 23.851193 -380.66914 0 98100 -380.66916 -380.66916 1.45526 1.3989945 6.7601897 -3.7934041 -380.66916 0 98200 -380.66916 -380.66916 0.62525201 0.29971379 0.97238543 0.60365682 -380.66916 0 98300 -380.66916 -380.66916 0.060422271 -0.0776139 0.11804625 0.14083446 -380.66916 0 98400 -380.66916 -380.66916 0.0040537652 0.0049666363 0.002728145 0.0044665142 -380.66916 0 98500 -380.66916 -380.66916 3.201818e-05 2.512046e-05 4.1538258e-05 2.9395823e-05 -380.66916 0 98600 -380.66916 -380.66916 -7.4237445e-08 -3.9037773e-07 -2.285139e-07 3.9617929e-07 -380.66916 0 98689 -380.66916 -380.66916 -1.9889239e-09 -1.5226114e-09 -4.3880278e-09 -5.6132452e-11 -380.66916 0 Loop time of 1.32109 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 = -380.66881885 -380.66916275 -380.66916275 Force two-norm initial, final = 0.740763 4.79962e-12 Force max component initial, final = 0.616842 3.83056e-12 Final line search alpha, max atom move = 1 3.83056e-12 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1454 | 1.1454 | 1.1454 | 0.0 | 86.70 Neigh | 0.05971 | 0.05971 | 0.05971 | 0.0 | 4.52 Comm | 0.030318 | 0.030318 | 0.030318 | 0.0 | 2.29 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00074768 | 0.00074768 | 0.00074768 | 0.0 | 0.06 Other | | 0.08475 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 Neighbor list builds = 74 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98689 -380.60351 -380.60351 268.02339 684.15925 -303.41383 423.32475 -380.60351 0 98700 -380.60395 -380.60395 -37.515962 20.465877 -13.061083 -119.95268 -380.60395 0 98800 -380.60405 -380.60405 1.6103235 1.5025024 1.7606103 1.5678579 -380.60405 0 98900 -380.60405 -380.60405 1.5926578 0.046000657 2.6578129 2.0741599 -380.60405 0 99000 -380.60405 -380.60405 -0.020178375 0.026140383 -0.040699028 -0.045976479 -380.60405 0 99100 -380.60405 -380.60405 -0.0044050733 -0.0037222538 -0.004000606 -0.0054923601 -380.60405 0 99200 -380.60405 -380.60405 -0.00014955378 0.00076318263 -0.00034388487 -0.0008679591 -380.60405 0 99300 -380.60405 -380.60405 -0.00071929997 -0.00083463033 -0.00050826428 -0.00081500529 -380.60405 0 99400 -380.60405 -380.60405 2.0756421e-05 4.0135581e-05 9.5217825e-07 2.1181504e-05 -380.60405 0 99451 -380.60405 -380.60405 6.7823365e-07 7.3132467e-07 6.1931698e-07 6.8405931e-07 -380.60405 0 Loop time of 1.38367 on 1 procs for 762 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.603505685 -380.604051522 -380.604051522 Force two-norm initial, final = 0.752507 1.04435e-09 Force max component initial, final = 0.597003 6.38014e-10 Final line search alpha, max atom move = 1 6.38014e-10 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2234 | 1.2234 | 1.2234 | 0.0 | 88.42 Neigh | 0.037678 | 0.037678 | 0.037678 | 0.0 | 2.72 Comm | 0.031293 | 0.031293 | 0.031293 | 0.0 | 2.26 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.01 Modify | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.06 Other | | 0.0903 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 99451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99451 -380.50868 -380.50868 276.55896 531.03967 -235.66531 534.30253 -380.50868 0 99500 -380.50946 -380.50946 -6.1085519 0.49417105 -4.9528328 -13.866994 -380.50946 0 99600 -380.5095 -380.5095 -2.2241659 1.5600977 -1.0395426 -7.1930529 -380.5095 0 99700 -380.5095 -380.5095 -0.080230226 -0.050747692 -0.15557006 -0.034372921 -380.5095 0 99800 -380.5095 -380.5095 -0.034498488 -0.060467754 -0.017510913 -0.025516796 -380.5095 0 99900 -380.5095 -380.5095 0.0063396662 0.0060885549 0.0048944281 0.0080360156 -380.5095 0 99912 -380.5095 -380.5095 0.0017991234 0.0020703901 0.0024064819 0.00092049832 -380.5095 0 Loop time of 0.869225 on 1 procs for 461 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.508678221 -380.509499099 -380.509499099 Force two-norm initial, final = 0.693802 4.21678e-06 Force max component initial, final = 0.466319 2.1013e-06 Final line search alpha, max atom move = 1 2.1013e-06 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74748 | 0.74748 | 0.74748 | 0.0 | 85.99 Neigh | 0.044675 | 0.044675 | 0.044675 | 0.0 | 5.14 Comm | 0.020438 | 0.020438 | 0.020438 | 0.0 | 2.35 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Modify | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 0.06 Other | | 0.05599 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5913 ave 5913 max 5913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 99912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99912 -380.38684 -380.38684 213.55947 252.55711 -208.93248 597.05379 -380.38684 0 100000 -380.38802 -380.38802 50.647758 59.953439 56.512159 35.477676 -380.38802 0 100100 -380.38804 -380.38804 -1.1784103 -1.4518892 0.25832702 -2.3416687 -380.38804 0 100200 -380.38804 -380.38804 -0.57792519 -0.59298276 -0.37906531 -0.76172752 -380.38804 0 100300 -380.38804 -380.38804 0.19290116 0.19180052 0.16099681 0.22590615 -380.38804 0 100400 -380.38804 -380.38804 0.09087876 0.074725685 0.10157478 0.096335819 -380.38804 0 100500 -380.38804 -380.38804 -0.039333887 -0.044292115 -0.0034248665 -0.070284681 -380.38804 0 100600 -380.38804 -380.38804 -0.014563798 -0.012986998 0.0036545298 -0.034358925 -380.38804 0 100700 -380.38804 -380.38804 -2.6663058e-05 -2.4608772e-05 -0.00010492755 4.9547148e-05 -380.38804 0 100800 -380.38804 -380.38804 -1.2330188e-06 -1.1905007e-06 -4.0861118e-07 -2.0999444e-06 -380.38804 0 100900 -380.38804 -380.38804 -3.923127e-09 5.1702494e-09 -9.1073032e-09 -7.8323272e-09 -380.38804 0 100935 -380.38804 -380.38804 -1.1004655e-08 -4.8890737e-10 -1.0614612e-08 -2.1910444e-08 -380.38804 0 Loop time of 1.87986 on 1 procs for 1023 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.386835771 -380.388043682 -380.388043682 Force two-norm initial, final = 0.604198 2.16165e-11 Force max component initial, final = 0.521187 1.91242e-11 Final line search alpha, max atom move = 1 1.91242e-11 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6395 | 1.6395 | 1.6395 | 0.0 | 87.21 Neigh | 0.073778 | 0.073778 | 0.073778 | 0.0 | 3.92 Comm | 0.044049 | 0.044049 | 0.044049 | 0.0 | 2.34 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.01 Modify | 0.0010471 | 0.0010471 | 0.0010471 | 0.0 | 0.06 Other | | 0.1213 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 Neighbor list builds = 108 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 : 100935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100935 -380.24158 -380.24158 112.97068 -94.358349 -202.51188 635.78226 -380.24158 0 101000 -380.24336 -380.24336 -23.4765 -11.380101 -57.568721 -1.4806774 -380.24336 0 101100 -380.24341 -380.24341 -0.33297424 2.1637492 2.9618462 -6.1245182 -380.24341 0 101200 -380.24341 -380.24341 -1.4289649 -1.4692 -0.22350974 -2.5941848 -380.24341 0 101300 -380.24341 -380.24341 -0.32031489 -0.16187174 -0.24974259 -0.54933034 -380.24341 0 101400 -380.24341 -380.24341 -0.0011556073 -0.0017134597 -0.0032814567 0.0015280945 -380.24341 0 101500 -380.24341 -380.24341 -0.00029373578 -0.00082462029 0.00041313725 -0.00046972431 -380.24341 0 101600 -380.24341 -380.24341 -3.0819235e-07 1.9806969e-08 -1.1006202e-07 -8.3432199e-07 -380.24341 0 101680 -380.24341 -380.24341 5.2001947e-08 4.572098e-08 5.0075244e-08 6.0209616e-08 -380.24341 0 Loop time of 1.41171 on 1 procs for 745 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.241581879 -380.243407156 -380.243407156 Force two-norm initial, final = 0.60346 8.89907e-11 Force max component initial, final = 0.555089 5.25554e-11 Final line search alpha, max atom move = 1 5.25554e-11 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2268 | 1.2268 | 1.2268 | 0.0 | 86.90 Neigh | 0.059219 | 0.059219 | 0.059219 | 0.0 | 4.19 Comm | 0.033067 | 0.033067 | 0.033067 | 0.0 | 2.34 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00083947 | 0.00083947 | 0.00083947 | 0.0 | 0.06 Other | | 0.09166 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 Neighbor list builds = 75 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 : 101680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101680 -380.07879 -380.07879 45.426393 -368.88278 -172.64739 677.80935 -380.07879 0 101700 -380.0813 -380.0813 -21.88911 -91.789734 -22.639484 48.761889 -380.0813 0 101800 -380.0817 -380.0817 -0.51586154 -0.2791521 -0.21328999 -1.0551425 -380.0817 0 101900 -380.0817 -380.0817 -0.097414554 -0.13664196 -0.079844467 -0.075757238 -380.0817 0 102000 -380.0817 -380.0817 -0.0013947662 -0.0017277834 -0.0011558031 -0.0013007122 -380.0817 0 102100 -380.0817 -380.0817 -6.1955261e-06 -3.1946313e-05 -3.6809149e-05 5.0168884e-05 -380.0817 0 102200 -380.0817 -380.0817 -7.230622e-07 -7.3184276e-07 -6.5493084e-07 -7.8241301e-07 -380.0817 0 102300 -380.0817 -380.0817 6.6296501e-09 9.6022025e-09 8.6594898e-09 1.6272581e-09 -380.0817 0 102333 -380.0817 -380.0817 1.3239685e-09 1.9692958e-09 1.290784e-09 7.1182569e-10 -380.0817 0 Loop time of 1.16577 on 1 procs for 653 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.078790457 -380.081700322 -380.081700322 Force two-norm initial, final = 0.710452 3.11111e-12 Force max component initial, final = 0.591866 1.72042e-12 Final line search alpha, max atom move = 1 1.72042e-12 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0277 | 1.0277 | 1.0277 | 0.0 | 88.15 Neigh | 0.036571 | 0.036571 | 0.036571 | 0.0 | 3.14 Comm | 0.026525 | 0.026525 | 0.026525 | 0.0 | 2.28 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.06 Other | | 0.07412 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 102333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102333 -379.90754 -379.90754 49.58915 -459.29038 -100.07329 708.13112 -379.90754 0 102400 -379.91158 -379.91158 22.120546 10.151961 -11.906881 68.116559 -379.91158 0 102500 -379.91175 -379.91175 1.4180656 2.1921726 2.5240339 -0.46200969 -379.91175 0 102600 -379.91175 -379.91175 -0.45953697 -0.40344509 -0.48388252 -0.49128328 -379.91175 0 102700 -379.91175 -379.91175 -0.070725394 0.1410082 -0.26159648 -0.091587908 -379.91175 0 102800 -379.91175 -379.91175 -9.3218308e-05 0.00086329056 -0.00052394911 -0.00061899637 -379.91175 0 102900 -379.91175 -379.91175 5.0702712e-05 -5.5989558e-05 0.00028577185 -7.7674161e-05 -379.91175 0 103000 -379.91175 -379.91175 1.8673826e-08 -8.4803995e-08 -5.2781078e-08 1.9360655e-07 -379.91175 0 103100 -379.91175 -379.91175 -4.393892e-09 -8.1331095e-09 -2.0010795e-08 1.4962228e-08 -379.91175 0 103127 -379.91175 -379.91175 2.1706482e-10 2.2615125e-08 -2.2692362e-08 7.284318e-10 -379.91175 0 Loop time of 1.50161 on 1 procs for 794 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.907539168 -379.911754575 -379.911754575 Force two-norm initial, final = 0.768432 2.81211e-11 Force max component initial, final = 0.618439 1.9821e-11 Final line search alpha, max atom move = 1 1.9821e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2817 | 1.2817 | 1.2817 | 0.0 | 85.36 Neigh | 0.087124 | 0.087124 | 0.087124 | 0.0 | 5.80 Comm | 0.035829 | 0.035829 | 0.035829 | 0.0 | 2.39 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.06 Other | | 0.09588 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 Neighbor list builds = 122 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 : 103127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103127 -379.7388 -379.7388 95.716782 -394.77949 -23.455722 705.38556 -379.7388 0 103200 -379.7437 -379.7437 -53.357157 -61.069696 -84.99182 -14.009955 -379.7437 0 103300 -379.74394 -379.74394 21.478921 19.049495 22.728091 22.659177 -379.74394 0 103400 -379.74396 -379.74396 -8.5493456 -13.860382 -15.023362 3.235707 -379.74396 0 103500 -379.74396 -379.74396 -0.23757271 -0.27539727 -0.4568874 0.019566522 -379.74396 0 103600 -379.74397 -379.74397 -0.01852087 -0.0067335118 -0.006957326 -0.041871772 -379.74397 0 103700 -379.74397 -379.74397 0.081000298 0.074393597 0.052126857 0.11648044 -379.74397 0 103800 -379.74397 -379.74397 0.012120627 0.017674609 0.0051730027 0.01351427 -379.74397 0 103900 -379.74397 -379.74397 9.7241099e-06 1.0010465e-05 8.9397147e-06 1.022215e-05 -379.74397 0 104000 -379.74397 -379.74397 -3.7950179e-09 -2.7529566e-08 1.3676382e-08 2.4681305e-09 -379.74397 0 104064 -379.74397 -379.74397 -3.0289768e-09 -1.1012157e-08 1.0778195e-09 8.4740706e-10 -379.74397 0 Loop time of 1.91567 on 1 procs for 937 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.738797173 -379.743965983 -379.743965983 Force two-norm initial, final = 0.739191 1.0456e-11 Force max component initial, final = 0.616192 9.62669e-12 Final line search alpha, max atom move = 1 9.62669e-12 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5171 | 1.5171 | 1.5171 | 0.0 | 79.19 Neigh | 0.23344 | 0.23344 | 0.23344 | 0.0 | 12.19 Comm | 0.050457 | 0.050457 | 0.050457 | 0.0 | 2.63 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.01 Modify | 0.0009892 | 0.0009892 | 0.0009892 | 0.0 | 0.05 Other | | 0.1135 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35899 ave 35899 max 35899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35899 Ave neighs/atom = 309.474 Neighbor list builds = 324 Dangerous builds = 245 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104064 -379.58212 -379.58212 129.1473 -284.08165 -0.99636209 672.5199 -379.58212 0 104100 -379.5872 -379.5872 7.3457406 -7.333912 4.9104302 24.460704 -379.5872 0 104200 -379.58748 -379.58748 10.144505 14.389338 5.0882553 10.955921 -379.58748 0 104300 -379.58749 -379.58749 -0.74307218 1.5397682 -2.0987217 -1.670263 -379.58749 0 104400 -379.58749 -379.58749 -0.38229406 0.9220037 -0.43620696 -1.6326789 -379.58749 0 104500 -379.58749 -379.58749 0.073817695 0.12760576 0.03814391 0.055703415 -379.58749 0 104569 -379.58749 -379.58749 0.00062217936 -0.0092166433 -0.0038183878 0.014901569 -379.58749 0 Loop time of 0.992811 on 1 procs for 505 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.582120924 -379.587486891 -379.587486891 Force two-norm initial, final = 0.674033 1.68978e-05 Force max component initial, final = 0.58769 1.30203e-05 Final line search alpha, max atom move = 1 1.30203e-05 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82975 | 0.82975 | 0.82975 | 0.0 | 83.58 Neigh | 0.075151 | 0.075151 | 0.075151 | 0.0 | 7.57 Comm | 0.024738 | 0.024738 | 0.024738 | 0.0 | 2.49 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.06 Other | | 0.06249 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35895 ave 35895 max 35895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35895 Ave neighs/atom = 309.44 Neighbor list builds = 104 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104569 -379.44425 -379.44425 148.15992 -183.99566 -14.879083 643.3545 -379.44425 0 104600 -379.44867 -379.44867 54.244232 0.3525084 77.999897 84.38029 -379.44867 0 104700 -379.44931 -379.44931 -18.539034 -33.681581 -12.69672 -9.2387993 -379.44931 0 104800 -379.44933 -379.44933 -0.81039722 0.3986242 3.1304457 -5.9602616 -379.44933 0 104900 -379.44933 -379.44933 2.2289594 2.0886265 -1.9641293 6.562381 -379.44933 0 105000 -379.44933 -379.44933 0.010054293 -0.23647262 0.028046302 0.23858919 -379.44933 0 105100 -379.44933 -379.44933 0.1433441 0.17060123 0.0060917596 0.2533393 -379.44933 0 105200 -379.44933 -379.44933 -0.00084636077 0.00063682073 0.010211522 -0.013387425 -379.44933 0 105300 -379.44933 -379.44933 0.00035936308 0.00031792926 -0.0012557017 0.0020158617 -379.44933 0 105400 -379.44933 -379.44933 5.0902027e-06 -6.9312441e-07 -3.1175783e-06 1.9081311e-05 -379.44933 0 105500 -379.44933 -379.44933 3.891663e-08 7.0243845e-07 -6.3564926e-07 4.9960707e-08 -379.44933 0 105575 -379.44933 -379.44933 3.1659803e-08 2.2919244e-08 3.2681788e-08 3.9378378e-08 -379.44933 0 Loop time of 1.86134 on 1 procs for 1006 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.444249507 -379.449332779 -379.449332779 Force two-norm initial, final = 0.619013 5.5521e-11 Force max component initial, final = 0.562446 3.44232e-11 Final line search alpha, max atom move = 1 3.44232e-11 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6079 | 1.6079 | 1.6079 | 0.0 | 86.38 Neigh | 0.087592 | 0.087592 | 0.087592 | 0.0 | 4.71 Comm | 0.043782 | 0.043782 | 0.043782 | 0.0 | 2.35 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.0010881 | 0.0010881 | 0.0010881 | 0.0 | 0.06 Other | | 0.1207 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35875 ave 35875 max 35875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35875 Ave neighs/atom = 309.267 Neighbor list builds = 127 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 : 105575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105575 -379.33025 -379.33025 148.60591 -130.10337 -54.28436 630.20546 -379.33025 0 105600 -379.33419 -379.33419 -133.26771 -121.54367 -155.83483 -122.42463 -379.33419 0 105700 -379.33472 -379.33472 5.6377987 5.0829822 6.7242519 5.106162 -379.33472 0 105800 -379.33473 -379.33473 -1.3297518 -4.5411753 -2.3815198 2.9334396 -379.33473 0 105900 -379.33473 -379.33473 -3.936837 -5.914326 -4.7408225 -1.1553624 -379.33473 0 106000 -379.33474 -379.33474 -0.083435875 -0.17470554 -0.013732426 -0.061869664 -379.33474 0 106100 -379.33474 -379.33474 -0.013643991 -0.027836881 0.017205503 -0.030300596 -379.33474 0 106200 -379.33474 -379.33474 -0.0016051963 -0.003103225 0.0024396259 -0.0041519897 -379.33474 0 106300 -379.33474 -379.33474 0.0019649337 -0.0012238268 0.0053356478 0.0017829799 -379.33474 0 106400 -379.33474 -379.33474 1.2010419e-06 2.6025604e-05 -2.3138966e-05 7.1648792e-07 -379.33474 0 106473 -379.33474 -379.33474 1.9464421e-07 1.847665e-07 2.7264192e-07 1.2652421e-07 -379.33474 0 Loop time of 1.64551 on 1 procs for 898 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.330247924 -379.334735451 -379.334735451 Force two-norm initial, final = 0.591159 3.14093e-10 Force max component initial, final = 0.551216 2.38579e-10 Final line search alpha, max atom move = 1 2.38579e-10 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4229 | 1.4229 | 1.4229 | 0.0 | 86.47 Neigh | 0.077258 | 0.077258 | 0.077258 | 0.0 | 4.70 Comm | 0.038678 | 0.038678 | 0.038678 | 0.0 | 2.35 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.01 Modify | 0.00094271 | 0.00094271 | 0.00094271 | 0.0 | 0.06 Other | | 0.1055 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35845 ave 35845 max 35845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35845 Ave neighs/atom = 309.009 Neighbor list builds = 109 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 : 106473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106473 -379.24272 -379.24272 94.537401 -187.62556 -123.19976 594.43752 -379.24272 0 106500 -379.2455 -379.2455 -295.51944 -281.46568 -272.50459 -332.58806 -379.2455 0 106600 -379.24597 -379.24597 -6.0462333 -12.778498 -9.8561731 4.4959708 -379.24597 0 106700 -379.24598 -379.24598 2.4027363 0.39268472 1.4700149 5.3455093 -379.24598 0 106800 -379.24598 -379.24598 -2.7495392 -1.1619305 -1.4019645 -5.6847226 -379.24598 0 106900 -379.24598 -379.24598 -0.089038917 -0.44419779 -0.4185939 0.59567494 -379.24598 0 107000 -379.24598 -379.24598 0.020355673 -0.057522516 -0.41590608 0.53449561 -379.24598 0 107100 -379.24598 -379.24598 0.056976016 0.35969422 0.66404837 -0.85281454 -379.24598 0 107200 -379.24598 -379.24598 -0.00023162564 0.060681737 -0.0064484362 -0.054928178 -379.24598 0 107300 -379.24598 -379.24598 0.03475263 0.018034856 0.057619248 0.028603785 -379.24598 0 107400 -379.24598 -379.24598 0.0023852919 0.011922271 -0.0018315541 -0.002934841 -379.24598 0 107439 -379.24598 -379.24598 -0.008211435 -0.021822981 -0.020644856 0.017833531 -379.24598 0 Loop time of 1.79439 on 1 procs for 966 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.242720965 -379.245977751 -379.245977751 Force two-norm initial, final = 0.571777 3.23723e-05 Force max component initial, final = 0.520192 1.91078e-05 Final line search alpha, max atom move = 1 1.91078e-05 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5317 | 1.5317 | 1.5317 | 0.0 | 85.36 Neigh | 0.10484 | 0.10484 | 0.10484 | 0.0 | 5.84 Comm | 0.043697 | 0.043697 | 0.043697 | 0.0 | 2.44 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.01 Modify | 0.00099373 | 0.00099373 | 0.00099373 | 0.0 | 0.06 Other | | 0.113 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35828 ave 35828 max 35828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35828 Ave neighs/atom = 308.862 Neighbor list builds = 150 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107439 -379.17899 -379.17899 -41.9429 -425.09405 -173.84171 473.10706 -379.17899 0 107500 -379.18047 -379.18047 8.5295213 6.7428416 10.363899 8.4818237 -379.18047 0 107600 -379.18053 -379.18053 -1.3942404 -2.3740112 0.30380011 -2.1125102 -379.18053 0 107700 -379.18053 -379.18053 -1.4236538 -2.506987 -0.76567998 -0.99829436 -379.18053 0 107800 -379.18053 -379.18053 -0.090019196 -0.11071797 -0.39909088 0.23975127 -379.18053 0 107900 -379.18053 -379.18053 -0.28714454 -0.093345767 -0.34218177 -0.42590608 -379.18053 0 108000 -379.18053 -379.18053 -0.081556606 -0.11733187 -0.070185442 -0.057152504 -379.18053 0 108100 -379.18053 -379.18053 -0.31860814 -0.47887961 -0.41694696 -0.059997836 -379.18053 0 108200 -379.18053 -379.18053 -0.00042574318 0.0033173955 -0.0019167065 -0.0026779185 -379.18053 0 108220 -379.18053 -379.18053 -0.046085774 -0.02477933 -0.066656342 -0.04682165 -379.18053 0 Loop time of 1.43841 on 1 procs for 781 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.178988482 -379.180534929 -379.180534929 Force two-norm initial, final = 0.582629 7.47516e-05 Force max component initial, final = 0.414188 5.83677e-05 Final line search alpha, max atom move = 1 5.83677e-05 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2627 | 1.2627 | 1.2627 | 0.0 | 87.78 Neigh | 0.04847 | 0.04847 | 0.04847 | 0.0 | 3.37 Comm | 0.033136 | 0.033136 | 0.033136 | 0.0 | 2.30 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.01 Modify | 0.00091219 | 0.00091219 | 0.00091219 | 0.0 | 0.06 Other | | 0.09299 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 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 : 108220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108220 -379.13422 -379.13422 -124.89376 -534.17084 -165.62136 325.11091 -379.13422 0 108300 -379.13478 -379.13478 12.135157 25.090575 33.878956 -22.564061 -379.13478 0 108400 -379.13479 -379.13479 -0.083568107 -1.4583946 -0.15147367 1.359164 -379.13479 0 108500 -379.1348 -379.1348 -0.10717025 -0.59055024 0.10658657 0.16245291 -379.1348 0 108600 -379.1348 -379.1348 -0.074319199 1.0013379 -0.41633307 -0.80796243 -379.1348 0 108700 -379.1348 -379.1348 0.0013899836 0.0028107615 0.018643452 -0.017284262 -379.1348 0 108708 -379.1348 -379.1348 -0.0051688781 -0.039630727 -0.015232504 0.039356597 -379.1348 0 Loop time of 0.883144 on 1 procs for 488 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 = -379.134221017 -379.134795407 -379.134795407 Force two-norm initial, final = 0.567745 5.19253e-05 Force max component initial, final = 0.467738 3.47136e-05 Final line search alpha, max atom move = 1 3.47136e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74935 | 0.74935 | 0.74935 | 0.0 | 84.85 Neigh | 0.055016 | 0.055016 | 0.055016 | 0.0 | 6.23 Comm | 0.022151 | 0.022151 | 0.022151 | 0.0 | 2.51 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.05 Other | | 0.05599 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35826 ave 35826 max 35826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35826 Ave neighs/atom = 308.845 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 : 108708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108708 -379.10921 -379.10921 -90.321877 -348.83416 -111.77127 189.6398 -379.10921 0 108800 -379.10939 -379.10939 7.7542294 9.1045857 11.802734 2.3553683 -379.10939 0 108900 -379.1094 -379.1094 -0.69342628 -2.2945458 -3.0425878 3.2568548 -379.1094 0 109000 -379.1094 -379.1094 0.02527604 0.026104344 0.028546419 0.021177358 -379.1094 0 109100 -379.1094 -379.1094 -0.015561084 -0.021002514 -0.01761683 -0.0080639097 -379.1094 0 109200 -379.1094 -379.1094 -2.1418022e-05 0.00037271691 0.00013933912 -0.0005763101 -379.1094 0 109300 -379.1094 -379.1094 -8.1437865e-08 8.2975165e-08 1.7093075e-07 -4.9821951e-07 -379.1094 0 109301 -379.1094 -379.1094 1.2406091e-06 4.9797707e-07 -3.6258606e-07 3.5864363e-06 -379.1094 0 Loop time of 1.02939 on 1 procs for 593 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.109212065 -379.109400115 -379.109400115 Force two-norm initial, final = 0.361753 3.39052e-09 Force max component initial, final = 0.305463 3.13993e-09 Final line search alpha, max atom move = 1 3.13993e-09 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91249 | 0.91249 | 0.91249 | 0.0 | 88.64 Neigh | 0.024809 | 0.024809 | 0.024809 | 0.0 | 2.41 Comm | 0.02337 | 0.02337 | 0.02337 | 0.0 | 2.27 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.06 Other | | 0.06794 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5948 ave 5948 max 5948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 Neighbor list builds = 34 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109301 -379.10615 -379.10615 -8.3917366 -28.276115 -31.016456 34.117362 -379.10615 0 109400 -379.10618 -379.10618 -7.6778894 -13.76111 0.93818299 -10.210741 -379.10618 0 109500 -379.10618 -379.10618 1.2442719 1.9181983 0.53211905 1.2824983 -379.10618 0 109600 -379.10618 -379.10618 1.2222569 0.37374317 1.2629542 2.0300732 -379.10618 0 109700 -379.10619 -379.10619 0.010300709 0.040890152 0.088509276 -0.098497302 -379.10619 0 109800 -379.10619 -379.10619 -0.017153883 -0.038294864 -0.029037334 0.015870549 -379.10619 0 109900 -379.10619 -379.10619 -0.00053713498 -0.00054062249 -0.00052111653 -0.00054966592 -379.10619 0 109924 -379.10619 -379.10619 -0.00046524875 0.00011722673 -0.00018488939 -0.0013280836 -379.10619 0 Loop time of 1.09623 on 1 procs for 623 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.106146198 -379.106185115 -379.106185115 Force two-norm initial, final = 0.0484026 1.2203e-06 Force max component initial, final = 0.0298755 1.16293e-06 Final line search alpha, max atom move = 1 1.16293e-06 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97446 | 0.97446 | 0.97446 | 0.0 | 88.89 Neigh | 0.023134 | 0.023134 | 0.023134 | 0.0 | 2.11 Comm | 0.02498 | 0.02498 | 0.02498 | 0.0 | 2.28 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.06 Other | | 0.07284 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 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 : 109924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109924 -379.12543 -379.12543 68.203556 300.80678 53.686564 -149.88268 -379.12543 0 110000 -379.12556 -379.12556 -6.7675021 -9.2193149 1.8433999 -12.926591 -379.12556 0 110100 -379.12556 -379.12556 -3.6480478 -7.0877356 1.1223678 -4.9787757 -379.12556 0 110200 -379.12557 -379.12557 -0.69428753 -1.3134422 -0.79043365 0.021013264 -379.12557 0 110300 -379.12557 -379.12557 0.021024487 -0.21234792 0.064760137 0.21066124 -379.12557 0 110400 -379.12557 -379.12557 -0.023460175 0.008368133 -0.030787354 -0.047961303 -379.12557 0 110500 -379.12557 -379.12557 -0.0016520273 0.0024077913 -0.0060405904 -0.0013232828 -379.12557 0 110600 -379.12557 -379.12557 -3.8688172e-05 -0.00024331841 0.00014849188 -2.1237986e-05 -379.12557 0 110700 -379.12557 -379.12557 -2.9575937e-08 4.9240159e-08 3.1825447e-08 -1.6979342e-07 -379.12557 0 110800 -379.12557 -379.12557 -2.3563397e-08 -2.8472966e-08 -1.2549072e-08 -2.9668155e-08 -379.12557 0 110900 -379.12557 -379.12557 3.6763975e-09 3.2238086e-09 6.4307644e-11 7.7410764e-09 -379.12557 0 110913 -379.12557 -379.12557 1.0478466e-09 -9.0386244e-10 1.3205413e-09 2.7268609e-09 -379.12557 0 Loop time of 1.76329 on 1 procs for 989 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.125426283 -379.125571056 -379.125571056 Force two-norm initial, final = 0.298569 3.29176e-12 Force max component initial, final = 0.263408 2.38819e-12 Final line search alpha, max atom move = 1 2.38819e-12 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5717 | 1.5717 | 1.5717 | 0.0 | 89.14 Neigh | 0.031787 | 0.031787 | 0.031787 | 0.0 | 1.80 Comm | 0.040154 | 0.040154 | 0.040154 | 0.0 | 2.28 Output | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.01 Modify | 0.0010762 | 0.0010762 | 0.0010762 | 0.0 | 0.06 Other | | 0.1183 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 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 : 110913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110913 -379.16588 -379.16588 92.859275 516.91807 118.45046 -356.79071 -379.16588 0 111000 -379.1665 -379.1665 -1.3498238 0.62309563 -4.1451349 -0.5274323 -379.1665 0 111100 -379.16651 -379.16651 -1.0398411 1.3597798 -5.7641562 1.284853 -379.16651 0 111200 -379.16651 -379.16651 -0.63511514 -2.1017155 -0.12372823 0.32009835 -379.16651 0 111300 -379.16651 -379.16651 -0.22499351 1.0730629 -0.15896694 -1.5890765 -379.16651 0 111400 -379.16651 -379.16651 0.081853799 -0.0090061962 0.10762106 0.14694653 -379.16651 0 111500 -379.16651 -379.16651 -0.0034586442 -0.0045040136 -0.0029408421 -0.0029310769 -379.16651 0 111600 -379.16651 -379.16651 1.3971068e-05 -6.150675e-05 0.00032109368 -0.00021767373 -379.16651 0 111619 -379.16651 -379.16651 -0.00097399953 -0.00096360668 -0.0010322495 -0.00092614241 -379.16651 0 Loop time of 1.2168 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.165884385 -379.166507705 -379.166507705 Force two-norm initial, final = 0.561069 1.48948e-06 Force max component initial, final = 0.452652 9.03881e-07 Final line search alpha, max atom move = 1 9.03881e-07 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0741 | 1.0741 | 1.0741 | 0.0 | 88.27 Neigh | 0.033781 | 0.033781 | 0.033781 | 0.0 | 2.78 Comm | 0.027888 | 0.027888 | 0.027888 | 0.0 | 2.29 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00076246 | 0.00076246 | 0.00076246 | 0.0 | 0.06 Other | | 0.08011 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35814 ave 35814 max 35814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35814 Ave neighs/atom = 308.741 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 : 111619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111619 -379.22699 -379.22699 6.7135999 473.00309 145.84198 -598.70427 -379.22699 0 111700 -379.22888 -379.22888 5.1279103 53.640622 -12.430715 -25.826176 -379.22888 0 111800 -379.22892 -379.22892 1.7497286 2.9261942 -0.88721119 3.2102029 -379.22892 0 111900 -379.22892 -379.22892 0.72346349 0.94542636 0.89077918 0.33418493 -379.22892 0 112000 -379.22892 -379.22892 -0.09693307 -0.16632438 0.019907035 -0.14438187 -379.22892 0 112100 -379.22892 -379.22892 0.043687777 -0.054402137 0.071579332 0.11388613 -379.22892 0 112200 -379.22892 -379.22892 0.0068328089 -0.0049783166 0.020057861 0.0054188821 -379.22892 0 112300 -379.22892 -379.22892 0.00056556115 0.00082023357 0.00022603807 0.00065041182 -379.22892 0 112316 -379.22892 -379.22892 0.00041431974 0.00055901341 -0.0015982929 0.0022822388 -379.22892 0 Loop time of 1.26397 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 = -379.226993218 -379.22892205 -379.22892205 Force two-norm initial, final = 0.684634 2.50209e-06 Force max component initial, final = 0.524242 1.99902e-06 Final line search alpha, max atom move = 1 1.99902e-06 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0868 | 1.0868 | 1.0868 | 0.0 | 85.99 Neigh | 0.064859 | 0.064859 | 0.064859 | 0.0 | 5.13 Comm | 0.030184 | 0.030184 | 0.030184 | 0.0 | 2.39 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.06 Other | | 0.08122 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35818 ave 35818 max 35818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35818 Ave neighs/atom = 308.776 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 : 112316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112316 -379.31347 -379.31347 -186.81144 176.09913 126.8811 -863.41457 -379.31347 0 112400 -379.31784 -379.31784 -15.680889 12.430629 -43.747578 -15.725718 -379.31784 0 112500 -379.31799 -379.31799 0.3525328 3.4575416 -4.2660977 1.8661545 -379.31799 0 112600 -379.318 -379.318 2.7849905 4.1935534 1.563593 2.5978251 -379.318 0 112700 -379.318 -379.318 -0.092010266 -0.10268081 -0.099266475 -0.07408351 -379.318 0 112800 -379.318 -379.318 0.00056510678 0.0012598702 0.00097066009 -0.00053520995 -379.318 0 112900 -379.318 -379.318 1.7613614e-05 0.00018454471 -0.00021497232 8.3268447e-05 -379.318 0 113000 -379.318 -379.318 -3.9071751e-05 -1.5857616e-05 -7.9567269e-05 -2.1790368e-05 -379.318 0 113100 -379.318 -379.318 -6.2723811e-07 -5.8429348e-07 -5.3738734e-07 -7.6003351e-07 -379.318 0 113197 -379.318 -379.318 1.7418636e-09 3.0039106e-09 2.2339319e-09 -1.2251866e-11 -379.318 0 Loop time of 1.61141 on 1 procs for 881 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.313471653 -379.317996123 -379.317996123 Force two-norm initial, final = 0.79133 4.34035e-12 Force max component initial, final = 0.755856 2.62808e-12 Final line search alpha, max atom move = 1 2.62808e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3961 | 1.3961 | 1.3961 | 0.0 | 86.64 Neigh | 0.070345 | 0.070345 | 0.070345 | 0.0 | 4.37 Comm | 0.038359 | 0.038359 | 0.038359 | 0.0 | 2.38 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00098801 | 0.00098801 | 0.00098801 | 0.0 | 0.06 Other | | 0.1054 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 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 : 113197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113197 -379.43276 -379.43276 -304.80451 19.29731 70.290597 -1004.0014 -379.43276 0 113200 -379.43319 -379.43319 302.80963 51.938825 -37.71458 894.20464 -379.43319 0 113300 -379.43893 -379.43893 -30.144869 -45.107856 39.059134 -84.385885 -379.43893 0 113400 -379.43901 -379.43901 -5.9782414 -21.282581 -7.2837378 10.631594 -379.43901 0 113500 -379.43901 -379.43901 0.54567389 0.80673998 0.71253886 0.11774284 -379.43901 0 113600 -379.43901 -379.43901 0.31901169 0.59524111 0.2306466 0.13114736 -379.43901 0 113700 -379.43901 -379.43901 8.4778887e-05 -0.041921821 0.0017993368 0.04037682 -379.43901 0 113800 -379.43901 -379.43901 -0.0006756051 -0.00086488271 -0.00077452265 -0.00038740994 -379.43901 0 113900 -379.43901 -379.43901 1.8506832e-05 2.1791213e-06 -3.8609167e-07 5.3727466e-05 -379.43901 0 113952 -379.43901 -379.43901 1.6157742e-07 2.1510931e-07 2.1859922e-07 5.1023742e-08 -379.43901 0 Loop time of 1.45227 on 1 procs for 755 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.43275609 -379.439014278 -379.439014278 Force two-norm initial, final = 0.900565 1.8056e-09 Force max component initial, final = 0.878492 3.99456e-10 Final line search alpha, max atom move = 1 3.99456e-10 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.166 | 1.166 | 1.166 | 0.0 | 80.29 Neigh | 0.1586 | 0.1586 | 0.1586 | 0.0 | 10.92 Comm | 0.038597 | 0.038597 | 0.038597 | 0.0 | 2.66 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 0.05 Other | | 0.0881 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35883 ave 35883 max 35883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35883 Ave neighs/atom = 309.336 Neighbor list builds = 220 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113952 -379.58311 -379.58311 -299.74519 61.747292 29.39031 -990.37317 -379.58311 0 114000 -379.58886 -379.58886 -11.00754 -12.305633 -27.958579 7.2415914 -379.58886 0 114100 -379.58921 -379.58921 -8.4889756 -10.146392 -15.085889 -0.23464508 -379.58921 0 114200 -379.58922 -379.58922 4.4079538 3.8244536 0.060122705 9.339285 -379.58922 0 114300 -379.58922 -379.58922 0.045852389 -0.18659648 -0.1778151 0.50196874 -379.58922 0 114400 -379.58922 -379.58922 -0.0024511248 -0.0042208589 -0.010961396 0.0078288803 -379.58922 0 114500 -379.58922 -379.58922 0.00024503052 0.00027882773 0.00056723635 -0.00011097253 -379.58922 0 114600 -379.58922 -379.58922 1.3467078e-05 -1.5411237e-05 -3.957863e-05 9.5391102e-05 -379.58922 0 114700 -379.58922 -379.58922 1.0545139e-06 1.4230118e-06 1.0650165e-07 1.6340282e-06 -379.58922 0 114800 -379.58922 -379.58922 -2.6400085e-10 -2.4400869e-08 -3.4029287e-10 2.394916e-08 -379.58922 0 114900 -379.58922 -379.58922 -9.7170214e-10 -6.4147437e-10 -2.1359173e-09 -1.3771478e-10 -379.58922 0 114910 -379.58922 -379.58922 -1.8530783e-10 3.7183108e-09 -7.3561399e-10 -3.5386203e-09 -379.58922 0 Loop time of 1.79053 on 1 procs for 958 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.583111438 -379.589219376 -379.589219376 Force two-norm initial, final = 0.894791 4.85475e-12 Force max component initial, final = 0.866078 3.24982e-12 Final line search alpha, max atom move = 1 3.24982e-12 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4968 | 1.4968 | 1.4968 | 0.0 | 83.59 Neigh | 0.13267 | 0.13267 | 0.13267 | 0.0 | 7.41 Comm | 0.045089 | 0.045089 | 0.045089 | 0.0 | 2.52 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.01 Modify | 0.0010428 | 0.0010428 | 0.0010428 | 0.0 | 0.06 Other | | 0.1147 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35895 ave 35895 max 35895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35895 Ave neighs/atom = 309.44 Neighbor list builds = 188 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114910 -379.75456 -379.75456 -235.98249 193.792 9.4845369 -911.22401 -379.75456 0 115000 -379.75986 -379.75986 13.468539 15.239439 26.958252 -1.7920738 -379.75986 0 115100 -379.75993 -379.75993 7.8273559 7.6517013 5.8933645 9.9370019 -379.75993 0 115200 -379.75994 -379.75994 4.7259762 5.004184 0.68496283 8.4887819 -379.75994 0 115300 -379.75994 -379.75994 -0.95483504 -0.94871519 -0.727922 -1.1878679 -379.75994 0 115400 -379.75994 -379.75994 0.11268074 0.11040721 0.1726465 0.054988501 -379.75994 0 115500 -379.75994 -379.75994 -0.015875387 -0.094536797 -0.07798714 0.12489778 -379.75994 0 115600 -379.75994 -379.75994 0.023518494 0.042705215 0.021329252 0.0065210143 -379.75994 0 115700 -379.75994 -379.75994 3.6079085e-05 0.00094376537 -0.00077955188 -5.5976237e-05 -379.75994 0 115800 -379.75994 -379.75994 8.8200712e-07 -1.6785163e-08 -2.7993993e-07 2.9427464e-06 -379.75994 0 115850 -379.75994 -379.75994 -5.8846149e-09 1.0305814e-08 -1.2775595e-09 -2.6682099e-08 -379.75994 0 Loop time of 1.79228 on 1 procs for 940 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.754564662 -379.759942102 -379.759942102 Force two-norm initial, final = 0.845964 3.00004e-11 Force max component initial, final = 0.796504 2.33264e-11 Final line search alpha, max atom move = 1 2.33264e-11 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4927 | 1.4927 | 1.4927 | 0.0 | 83.29 Neigh | 0.13865 | 0.13865 | 0.13865 | 0.0 | 7.74 Comm | 0.045293 | 0.045293 | 0.045293 | 0.0 | 2.53 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.01 Modify | 0.001045 | 0.001045 | 0.001045 | 0.0 | 0.06 Other | | 0.1143 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35915 ave 35915 max 35915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35915 Ave neighs/atom = 309.612 Neighbor list builds = 192 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115850 -379.9356 -379.9356 -169.13704 338.52459 2.1081925 -848.04391 -379.9356 0 115900 -379.94025 -379.94025 10.678187 19.041441 20.882117 -7.8889958 -379.94025 0 116000 -379.94034 -379.94034 -0.5574351 -0.059441106 -1.6274892 0.014624994 -379.94034 0 116100 -379.94034 -379.94034 0.46399924 0.47294434 0.28798454 0.63106884 -379.94034 0 116200 -379.94034 -379.94034 -0.011308155 -0.0097605107 -0.016131216 -0.0080327368 -379.94034 0 116300 -379.94034 -379.94034 0.00010687182 0.00045384118 0.00062039203 -0.00075361776 -379.94034 0 116400 -379.94034 -379.94034 1.3984986e-09 1.4980319e-07 -3.8432676e-08 -1.0717502e-07 -379.94034 0 116482 -379.94034 -379.94034 1.3767139e-08 3.3780403e-08 2.4136881e-10 7.2796467e-09 -379.94034 0 Loop time of 1.12937 on 1 procs for 632 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.93559836 -379.94033752 -379.94033752 Force two-norm initial, final = 0.830245 3.48717e-11 Force max component initial, final = 0.74105 2.95031e-11 Final line search alpha, max atom move = 1 2.95031e-11 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97058 | 0.97058 | 0.97058 | 0.0 | 85.94 Neigh | 0.055613 | 0.055613 | 0.055613 | 0.0 | 4.92 Comm | 0.027395 | 0.027395 | 0.027395 | 0.0 | 2.43 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.06 Other | | 0.07498 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 116482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116482 -380.11515 -380.11515 -133.40102 430.37131 30.801217 -861.37557 -380.11515 0 116500 -380.11902 -380.11902 -13.636456 -5.0158222 -15.655429 -20.238116 -380.11902 0 116600 -380.11946 -380.11946 6.2786978 2.5521079 13.93462 2.349365 -380.11946 0 116700 -380.11947 -380.11947 -0.036803764 -0.17074569 -0.2164389 0.2767733 -380.11947 0 116800 -380.11947 -380.11947 -0.095535477 -0.15191844 0.11276282 -0.24745081 -380.11947 0 116900 -380.11947 -380.11947 -8.1193675e-05 -0.00043621529 0.00011574556 7.6888711e-05 -380.11947 0 117000 -380.11947 -380.11947 -0.0001277507 -0.00015863083 -5.861627e-05 -0.00016600501 -380.11947 0 117100 -380.11947 -380.11947 -5.1094827e-09 -2.6051699e-08 2.6542777e-07 -2.5470452e-07 -380.11947 0 117200 -380.11947 -380.11947 1.4745216e-09 -1.6987896e-09 5.613658e-10 5.5609886e-09 -380.11947 0 117300 -380.11947 -380.11947 3.0458226e-09 4.0957847e-09 3.6150914e-09 1.4265916e-09 -380.11947 0 117315 -380.11947 -380.11947 -1.5997011e-09 -8.3258052e-09 2.1122802e-09 1.4144217e-09 -380.11947 0 Loop time of 1.47311 on 1 procs for 833 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.115151126 -380.119470423 -380.119470423 Force two-norm initial, final = 0.869977 8.053e-12 Force max component initial, final = 0.752551 7.27008e-12 Final line search alpha, max atom move = 1 7.27008e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2924 | 1.2924 | 1.2924 | 0.0 | 87.73 Neigh | 0.046545 | 0.046545 | 0.046545 | 0.0 | 3.16 Comm | 0.034631 | 0.034631 | 0.034631 | 0.0 | 2.35 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 0.06 Other | | 0.09841 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 117315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117315 -380.28378 -380.28378 -155.10925 387.91977 83.406766 -936.65429 -380.28378 0 117400 -380.2876 -380.2876 22.346002 16.035868 75.877092 -24.874954 -380.2876 0 117500 -380.28768 -380.28768 -15.479013 -9.4237595 -16.771052 -20.242227 -380.28768 0 117600 -380.28768 -380.28768 0.24250387 0.45276727 0.045803629 0.22894071 -380.28768 0 117700 -380.28768 -380.28768 -0.0084651591 -0.044536854 -0.0092975415 0.028438918 -380.28768 0 117776 -380.28768 -380.28768 -0.0020237317 -0.0016227994 -0.00081118403 -0.0036372116 -380.28768 0 Loop time of 0.871428 on 1 procs for 461 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 = -380.283778199 -380.28768258 -380.28768258 Force two-norm initial, final = 0.911383 5.33765e-06 Force max component initial, final = 0.818207 3.17842e-06 Final line search alpha, max atom move = 1 3.17842e-06 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70668 | 0.70668 | 0.70668 | 0.0 | 81.09 Neigh | 0.087391 | 0.087391 | 0.087391 | 0.0 | 10.03 Comm | 0.02291 | 0.02291 | 0.02291 | 0.0 | 2.63 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.06 Other | | 0.05387 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35978 ave 35978 max 35978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35978 Ave neighs/atom = 310.155 Neighbor list builds = 122 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 : 117776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117776 -380.43381 -380.43381 -223.71505 156.69621 107.59958 -935.44092 -380.43381 0 117800 -380.43647 -380.43647 -256.15563 -356.02371 -216.62769 -195.8155 -380.43647 0 117900 -380.43678 -380.43678 6.2805131 6.9257127 6.2900396 5.6257871 -380.43678 0 118000 -380.43679 -380.43679 0.56843907 -0.82791936 0.91409589 1.6191407 -380.43679 0 118100 -380.43679 -380.43679 -1.1850762 -1.7206234 -1.7275794 -0.10702584 -380.43679 0 118200 -380.43679 -380.43679 -0.68559146 -0.39452041 -1.080518 -0.58173598 -380.43679 0 118300 -380.43679 -380.43679 0.012465526 0.016788879 0.0073891336 0.013218566 -380.43679 0 118400 -380.43679 -380.43679 -0.00077086346 -0.00083285742 -0.0008378527 -0.00064188024 -380.43679 0 118500 -380.43679 -380.43679 -3.9113607e-06 0.00010382539 -0.00021465004 9.9090568e-05 -380.43679 0 118600 -380.43679 -380.43679 1.1735717e-08 1.5255741e-08 2.4178641e-08 -4.2272322e-09 -380.43679 0 118660 -380.43679 -380.43679 -8.7970834e-09 -4.2041148e-09 -1.2689711e-08 -9.4974246e-09 -380.43679 0 Loop time of 1.62397 on 1 procs for 884 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.433813093 -380.436793152 -380.436793152 Force two-norm initial, final = 0.851524 1.58597e-11 Force max component initial, final = 0.817048 1.10812e-11 Final line search alpha, max atom move = 1 1.10812e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3863 | 1.3863 | 1.3863 | 0.0 | 85.37 Neigh | 0.089192 | 0.089192 | 0.089192 | 0.0 | 5.49 Comm | 0.040397 | 0.040397 | 0.040397 | 0.0 | 2.49 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.0009408 | 0.0009408 | 0.0009408 | 0.0 | 0.06 Other | | 0.1069 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35994 ave 35994 max 35994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35994 Ave neighs/atom = 310.293 Neighbor list builds = 120 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118660 -380.55843 -380.55843 -293.39885 -168.68385 110.22911 -821.7418 -380.55843 0 118700 -380.5602 -380.5602 26.421987 33.340682 11.779507 34.145772 -380.5602 0 118800 -380.56034 -380.56034 -36.615012 -35.183491 -54.388283 -20.273263 -380.56034 0 118900 -380.56036 -380.56036 14.979393 13.010812 14.602314 17.325053 -380.56036 0 119000 -380.56036 -380.56036 0.060562821 -0.36498569 -1.035 1.5816742 -380.56036 0 119100 -380.56036 -380.56036 0.39711611 0.24847277 0.57819988 0.36467567 -380.56036 0 119200 -380.56036 -380.56036 -0.15227603 -0.17175011 -0.21818592 -0.066892073 -380.56036 0 119300 -380.56036 -380.56036 0.0074805529 0.010990721 0.0046298635 0.006821074 -380.56036 0 119400 -380.56036 -380.56036 -0.0008429915 -0.0019640177 0.00014669708 -0.00071165393 -380.56036 0 119500 -380.56036 -380.56036 8.4571288e-09 1.0239198e-07 8.4497361e-08 -1.6151796e-07 -380.56036 0 119598 -380.56036 -380.56036 -3.4696426e-09 -5.7663989e-09 -1.8191638e-09 -2.8233652e-09 -380.56036 0 Loop time of 1.77213 on 1 procs for 938 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.558430426 -380.560360243 -380.560360243 Force two-norm initial, final = 0.751291 7.03474e-12 Force max component initial, final = 0.717633 5.03482e-12 Final line search alpha, max atom move = 1 5.03482e-12 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4419 | 1.4419 | 1.4419 | 0.0 | 81.36 Neigh | 0.17241 | 0.17241 | 0.17241 | 0.0 | 9.73 Comm | 0.046271 | 0.046271 | 0.046271 | 0.0 | 2.61 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.0010347 | 0.0010347 | 0.0010347 | 0.0 | 0.06 Other | | 0.1104 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36030 ave 36030 max 36030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36030 Ave neighs/atom = 310.603 Neighbor list builds = 245 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119598 -380.65393 -380.65393 -337.77016 -469.66507 117.31603 -660.96144 -380.65393 0 119600 -380.65407 -380.65407 -27.190314 -59.571019 -57.322293 35.322368 -380.65407 0 119700 -380.65509 -380.65509 15.627982 17.013515 23.489216 6.3812158 -380.65509 0 119800 -380.6551 -380.6551 3.6758014 4.2472246 5.0842336 1.6959461 -380.6551 0 119900 -380.6551 -380.6551 -1.7984031 -1.5427846 -0.19051105 -3.6619137 -380.6551 0 120000 -380.6551 -380.6551 0.049211384 0.07086267 0.0056894308 0.071082051 -380.6551 0 120100 -380.6551 -380.6551 -0.012275866 -0.11251282 0.059472641 0.016212578 -380.6551 0 120200 -380.6551 -380.6551 -0.00033465432 -0.00021968786 -0.00033940769 -0.00044486741 -380.6551 0 120298 -380.6551 -380.6551 -5.6430103e-05 0.00018359744 -5.406671e-05 -0.00029882104 -380.6551 0 Loop time of 1.26879 on 1 procs for 700 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.653928045 -380.655100671 -380.655100671 Force two-norm initial, final = 0.722336 3.10252e-07 Force max component initial, final = 0.577113 2.60922e-07 Final line search alpha, max atom move = 1 2.60922e-07 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0951 | 1.0951 | 1.0951 | 0.0 | 86.31 Neigh | 0.05716 | 0.05716 | 0.05716 | 0.0 | 4.51 Comm | 0.030373 | 0.030373 | 0.030373 | 0.0 | 2.39 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.06 Other | | 0.08522 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 82 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120298 -380.71979 -380.71979 -314.22849 -638.9807 172.25499 -475.95977 -380.71979 0 120300 -380.71994 -380.71994 -28.517461 -37.610651 -55.080801 7.1390699 -380.71994 0 120400 -380.72044 -380.72044 0.86687275 2.0098749 1.2331735 -0.64243023 -380.72044 0 120500 -380.72045 -380.72045 -0.57010086 1.4207686 -1.9341056 -1.1969656 -380.72045 0 120600 -380.72045 -380.72045 -0.50320677 -1.234257 0.31544735 -0.59081069 -380.72045 0 120700 -380.72045 -380.72045 0.051034679 -0.0038390625 0.15237334 0.0045697631 -380.72045 0 120800 -380.72045 -380.72045 -0.0086031317 -0.036827464 0.0077210006 0.0032970681 -380.72045 0 120900 -380.72045 -380.72045 -0.013431849 -0.0080643017 0.023237133 -0.055468377 -380.72045 0 121000 -380.72045 -380.72045 -0.014477605 -0.015351542 -0.011976555 -0.016104719 -380.72045 0 121100 -380.72045 -380.72045 -0.0003211689 8.8881536e-05 -1.4584153e-05 -0.0010378041 -380.72045 0 121200 -380.72045 -380.72045 -5.3460162e-07 -7.6497637e-07 -8.7814376e-07 3.9315281e-08 -380.72045 0 121300 -380.72045 -380.72045 -1.0018507e-08 -1.1628713e-08 -7.5473861e-09 -1.0879421e-08 -380.72045 0 121367 -380.72045 -380.72045 1.8220988e-08 2.0444522e-08 2.1700387e-08 1.2518055e-08 -380.72045 0 Loop time of 1.8745 on 1 procs for 1069 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.719786329 -380.720446333 -380.720446333 Force two-norm initial, final = 0.714664 3.858e-11 Force max component initial, final = 0.557795 1.89337e-11 Final line search alpha, max atom move = 1 1.89337e-11 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.662 | 1.662 | 1.662 | 0.0 | 88.66 Neigh | 0.039825 | 0.039825 | 0.039825 | 0.0 | 2.12 Comm | 0.043419 | 0.043419 | 0.043419 | 0.0 | 2.32 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.01 Modify | 0.0011246 | 0.0011246 | 0.0011246 | 0.0 | 0.06 Other | | 0.1279 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 56 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 121367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121367 -380.75733 -380.75733 -233.9711 -675.22042 257.23553 -283.9284 -380.75733 0 121400 -380.75764 -380.75764 30.113063 23.14874 51.010059 16.180391 -380.75764 0 121500 -380.75768 -380.75768 2.7680466 -0.62048475 2.0639702 6.8606543 -380.75768 0 121600 -380.75769 -380.75769 -0.35663543 -1.9529454 1.4951943 -0.61215522 -380.75769 0 121700 -380.75769 -380.75769 -0.12358548 0.69887008 -0.90208194 -0.16754457 -380.75769 0 121800 -380.75769 -380.75769 0.072158351 0.067885982 0.064452967 0.084136104 -380.75769 0 121900 -380.75769 -380.75769 0.0023847475 -0.025947133 0.0065100774 0.026591298 -380.75769 0 122000 -380.75769 -380.75769 0.010569964 0.0045542746 0.01355601 0.013599608 -380.75769 0 122100 -380.75769 -380.75769 8.6172163e-05 0.00042781296 -0.00026528705 9.5990583e-05 -380.75769 0 122200 -380.75769 -380.75769 1.3369516e-06 1.8905281e-06 9.4409942e-07 1.1762274e-06 -380.75769 0 122300 -380.75769 -380.75769 -6.9362773e-09 -2.5174789e-10 -2.2406451e-08 1.8493672e-09 -380.75769 0 122364 -380.75769 -380.75769 7.3616958e-09 6.7258681e-09 6.4671979e-09 8.8920215e-09 -380.75769 0 Loop time of 1.70731 on 1 procs for 997 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.757332189 -380.75768721 -380.75768721 Force two-norm initial, final = 0.678625 1.35823e-11 Force max component initial, final = 0.589302 7.7599e-12 Final line search alpha, max atom move = 1 7.7599e-12 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5127 | 1.5127 | 1.5127 | 0.0 | 88.60 Neigh | 0.038878 | 0.038878 | 0.038878 | 0.0 | 2.28 Comm | 0.039268 | 0.039268 | 0.039268 | 0.0 | 2.30 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.01 Modify | 0.0010705 | 0.0010705 | 0.0010705 | 0.0 | 0.06 Other | | 0.1151 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 122364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122364 -380.76842 -380.76842 -89.02004 -542.66886 357.90079 -82.292051 -380.76842 0 122400 -380.76859 -380.76859 5.5840643 -2.0139234 -0.20709859 18.973215 -380.76859 0 122500 -380.7686 -380.7686 3.5709914 4.4587878 4.5683247 1.6858618 -380.7686 0 122600 -380.7686 -380.7686 -1.3635037 0.040109941 0.93528591 -5.0659069 -380.7686 0 122700 -380.7686 -380.7686 -0.033190211 0.00040932888 -0.17237006 0.072390104 -380.7686 0 122800 -380.7686 -380.7686 -0.0011454619 -0.0012560332 -0.0011504518 -0.0010299009 -380.7686 0 122872 -380.7686 -380.7686 -3.8490637e-07 9.9298485e-06 -6.7087605e-07 -1.0413692e-05 -380.7686 0 Loop time of 0.848854 on 1 procs for 508 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.768424548 -380.768602157 -380.768602157 Force two-norm initial, final = 0.571998 1.46953e-08 Force max component initial, final = 0.473538 9.08666e-09 Final line search alpha, max atom move = 1 9.08666e-09 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76684 | 0.76684 | 0.76684 | 0.0 | 90.34 Neigh | 0.0049832 | 0.0049832 | 0.0049832 | 0.0 | 0.59 Comm | 0.019008 | 0.019008 | 0.019008 | 0.0 | 2.24 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.06 Other | | 0.05739 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 122872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122872 -380.74749 -380.74749 148.30443 87.086768 194.71565 163.11087 -380.74749 0 122900 -380.74754 -380.74754 -4.534671 -3.141162 1.7813458 -12.244197 -380.74754 0 123000 -380.74755 -380.74755 -1.0585075 2.1999123 -0.82020775 -4.5552272 -380.74755 0 123100 -380.74755 -380.74755 -1.9180374 -0.97047129 -2.4862822 -2.2973586 -380.74755 0 123200 -380.74755 -380.74755 -0.3657994 -0.62133201 -0.35160287 -0.12446332 -380.74755 0 123300 -380.74755 -380.74755 -0.0023241076 0.032543183 0.019674825 -0.059190331 -380.74755 0 123400 -380.74755 -380.74755 -0.0012893642 -0.0017469018 -0.0016135279 -0.00050766284 -380.74755 0 123500 -380.74755 -380.74755 0.00010011377 4.6605853e-05 -1.0334337e-06 0.00025476888 -380.74755 0 123600 -380.74755 -380.74755 -4.5242463e-07 -6.4817126e-06 4.4477149e-06 6.7672388e-07 -380.74755 0 123700 -380.74755 -380.74755 9.7350955e-09 1.0104198e-08 1.1078743e-08 8.0223463e-09 -380.74755 0 123706 -380.74755 -380.74755 2.7525762e-08 5.4138937e-08 2.8343392e-08 9.4957467e-11 -380.74755 0 Loop time of 1.43575 on 1 procs for 834 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.747492674 -380.747553649 -380.747553649 Force two-norm initial, final = 0.235143 5.38629e-11 Force max component initial, final = 0.1699 4.72445e-11 Final line search alpha, max atom move = 1 4.72445e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2863 | 1.2863 | 1.2863 | 0.0 | 89.59 Neigh | 0.018717 | 0.018717 | 0.018717 | 0.0 | 1.30 Comm | 0.032681 | 0.032681 | 0.032681 | 0.0 | 2.28 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00086761 | 0.00086761 | 0.00086761 | 0.0 | 0.06 Other | | 0.09701 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 123706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123706 -380.73183 -380.73183 73.641095 -317.1475 418.05721 120.01358 -380.73183 0 123800 -380.73196 -380.73196 -3.852896 -3.0083786 -2.9826416 -5.5676678 -380.73196 0 123900 -380.73197 -380.73197 2.5629109 1.9122506 2.9175145 2.8589678 -380.73197 0 124000 -380.73197 -380.73197 0.025136619 0.27610977 -0.78855625 0.58785634 -380.73197 0 124100 -380.73197 -380.73197 0.097437138 0.14821354 0.04018405 0.10391383 -380.73197 0 124200 -380.73197 -380.73197 -0.0038763212 0.0055611834 -0.013641582 -0.0035485654 -380.73197 0 124300 -380.73197 -380.73197 0.0014093405 0.0023926422 0.0031091738 -0.0012737946 -380.73197 0 124400 -380.73197 -380.73197 0.00033806607 0.00039732173 0.00049368055 0.00012319592 -380.73197 0 124500 -380.73197 -380.73197 -5.1652011e-08 -1.6279799e-07 -1.8448571e-07 1.9232767e-07 -380.73197 0 124600 -380.73197 -380.73197 1.3069996e-08 -1.2643284e-08 2.2401242e-08 2.9452028e-08 -380.73197 0 124700 -380.73197 -380.73197 6.2300672e-09 -1.5791151e-09 8.6078934e-09 1.1661423e-08 -380.73197 0 124706 -380.73197 -380.73197 2.9771602e-09 1.7005494e-08 6.1514166e-09 -1.422543e-08 -380.73197 0 Loop time of 1.72713 on 1 procs for 1000 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.731829723 -380.731967135 -380.731967135 Force two-norm initial, final = 0.470071 2.23892e-11 Force max component initial, final = 0.364815 1.48447e-11 Final line search alpha, max atom move = 1 1.48447e-11 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5442 | 1.5442 | 1.5442 | 0.0 | 89.41 Neigh | 0.025127 | 0.025127 | 0.025127 | 0.0 | 1.45 Comm | 0.039251 | 0.039251 | 0.039251 | 0.0 | 2.27 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.01 Modify | 0.0010288 | 0.0010288 | 0.0010288 | 0.0 | 0.06 Other | | 0.1172 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 34 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124706 -380.69323 -380.69323 228.53028 -81.233803 476.86044 289.96421 -380.69323 0 124800 -380.69348 -380.69348 4.0648764 3.9074541 0.3900773 7.8970978 -380.69348 0 124900 -380.69349 -380.69349 -0.20167784 -0.63736779 -0.2485628 0.28089706 -380.69349 0 125000 -380.69349 -380.69349 -0.11723587 -0.1186639 -0.15190806 -0.081135641 -380.69349 0 125100 -380.69349 -380.69349 -0.033925298 -0.019049363 -0.051278899 -0.031447633 -380.69349 0 125200 -380.69349 -380.69349 -0.0001776079 -4.4749891e-05 0.00024140148 -0.0007294753 -380.69349 0 125300 -380.69349 -380.69349 -3.257869e-07 1.9527937e-07 -3.791768e-06 2.6191279e-06 -380.69349 0 125400 -380.69349 -380.69349 -8.1093635e-09 -6.3762698e-09 -4.1291581e-09 -1.3822663e-08 -380.69349 0 125500 -380.69349 -380.69349 -1.0253351e-10 1.1837806e-09 -1.4858798e-09 -5.501289e-12 -380.69349 0 Loop time of 1.40481 on 1 procs for 794 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.693229915 -380.693486713 -380.693486713 Force two-norm initial, final = 0.493863 2.93266e-12 Force max component initial, final = 0.416151 1.29659e-12 Final line search alpha, max atom move = 1 1.29659e-12 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2509 | 1.2509 | 1.2509 | 0.0 | 89.04 Neigh | 0.025979 | 0.025979 | 0.025979 | 0.0 | 1.85 Comm | 0.03202 | 0.03202 | 0.03202 | 0.0 | 2.28 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00095487 | 0.00095487 | 0.00095487 | 0.0 | 0.07 Other | | 0.0948 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 125500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125500 -380.63661 -380.63661 346.70049 83.210072 494.05065 462.84074 -380.63661 0 125600 -380.63725 -380.63725 -2.7678559 -3.0680265 -1.6740523 -3.5614889 -380.63725 0 125700 -380.63725 -380.63725 0.37110766 0.74879932 -1.4097638 1.7742875 -380.63725 0 125800 -380.63725 -380.63725 0.53799141 1.272423 -1.3579269 1.6994781 -380.63725 0 125900 -380.63725 -380.63725 0.36228472 1.123764 -0.075014893 0.038105014 -380.63725 0 126000 -380.63725 -380.63725 -0.005436005 -0.0054296906 -0.0082444027 -0.0026339218 -380.63725 0 126100 -380.63725 -380.63725 -0.00023863197 -0.00033388036 -0.00077253151 0.00039051595 -380.63725 0 126200 -380.63725 -380.63725 -8.1314904e-05 -0.0001111022 7.2152679e-05 -0.00020499519 -380.63725 0 126300 -380.63725 -380.63725 1.2242571e-08 2.6589784e-08 9.7684615e-09 3.694688e-10 -380.63725 0 126366 -380.63725 -380.63725 -4.728749e-09 -6.9202535e-09 -1.4290667e-09 -5.8369268e-09 -380.63725 0 Loop time of 1.56765 on 1 procs for 866 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.636611371 -380.637252963 -380.637252963 Force two-norm initial, final = 0.600262 1.14204e-11 Force max component initial, final = 0.43122 6.04219e-12 Final line search alpha, max atom move = 1 6.04219e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3898 | 1.3898 | 1.3898 | 0.0 | 88.66 Neigh | 0.03372 | 0.03372 | 0.03372 | 0.0 | 2.15 Comm | 0.036127 | 0.036127 | 0.036127 | 0.0 | 2.30 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00096297 | 0.00096297 | 0.00096297 | 0.0 | 0.06 Other | | 0.1068 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36074 ave 36074 max 36074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36074 Ave neighs/atom = 310.983 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 : 126366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126366 -380.57105 -380.57105 363.50062 43.681181 450.82209 595.99858 -380.57105 0 126400 -380.57222 -380.57222 26.991904 33.683607 3.2358165 44.056289 -380.57222 0 126500 -380.57228 -380.57228 -1.1856397 -2.0443062 -2.4844165 0.9718034 -380.57228 0 126600 -380.57228 -380.57228 -3.2419448 -3.8614417 -3.4424627 -2.42193 -380.57228 0 126700 -380.57228 -380.57228 -1.3627324 -2.4986081 -1.3815342 -0.20805471 -380.57228 0 126800 -380.57228 -380.57228 1.1235848 0.73851234 0.90739974 1.7248423 -380.57228 0 126900 -380.57228 -380.57228 0.18527465 0.19802236 0.21608036 0.14172122 -380.57228 0 127000 -380.57228 -380.57228 0.081586426 0.25513346 0.04955092 -0.059925102 -380.57228 0 127100 -380.57228 -380.57228 -0.044626494 -0.059163418 -0.045632169 -0.029083894 -380.57228 0 127200 -380.57228 -380.57228 0.00028988178 0.00034911126 -0.00039417971 0.00091471378 -380.57228 0 127210 -380.57228 -380.57228 3.4653575e-05 4.4991732e-05 9.5051735e-05 -3.6082741e-05 -380.57228 0 Loop time of 1.46509 on 1 procs for 844 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.571048975 -380.572284639 -380.572284639 Force two-norm initial, final = 0.662948 2.21785e-07 Force max component initial, final = 0.520326 8.29933e-08 Final line search alpha, max atom move = 1 8.29933e-08 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3087 | 1.3087 | 1.3087 | 0.0 | 89.32 Neigh | 0.024778 | 0.024778 | 0.024778 | 0.0 | 1.69 Comm | 0.032731 | 0.032731 | 0.032731 | 0.0 | 2.23 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.02 Modify | 0.00092244 | 0.00092244 | 0.00092244 | 0.0 | 0.06 Other | | 0.09779 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36038 ave 36038 max 36038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36038 Ave neighs/atom = 310.672 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 : 127210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127210 -380.50482 -380.50482 218.99364 -265.45241 353.29389 569.13944 -380.50482 0 127300 -380.50607 -380.50607 3.0386136 6.5805047 2.1623353 0.37300081 -380.50607 0 127400 -380.50607 -380.50607 4.3045407 4.5849316 3.5058084 4.8228819 -380.50607 0 127500 -380.50608 -380.50608 -1.0670441 -0.5181907 -0.54982125 -2.1331202 -380.50608 0 127600 -380.50608 -380.50608 0.89942817 0.50780068 1.1956554 0.99482847 -380.50608 0 127700 -380.50608 -380.50608 -0.001358171 -0.0010288614 -0.0020463842 -0.00099926735 -380.50608 0 127800 -380.50608 -380.50608 -5.4859782e-05 -5.2187894e-05 -4.3545019e-05 -6.8846432e-05 -380.50608 0 127900 -380.50608 -380.50608 8.8949743e-06 1.1473217e-05 5.023328e-06 1.0188378e-05 -380.50608 0 128000 -380.50608 -380.50608 -1.1474989e-09 -6.1140669e-09 5.7048782e-09 -3.033308e-09 -380.50608 0 128098 -380.50608 -380.50608 -1.5666695e-09 -5.6654626e-09 -5.3366627e-11 1.0188207e-09 -380.50608 0 Loop time of 1.55046 on 1 procs for 888 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.504824852 -380.506075464 -380.506075464 Force two-norm initial, final = 0.638493 6.15388e-12 Force max component initial, final = 0.497005 4.94948e-12 Final line search alpha, max atom move = 1 4.94948e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3569 | 1.3569 | 1.3569 | 0.0 | 87.51 Neigh | 0.054793 | 0.054793 | 0.054793 | 0.0 | 3.53 Comm | 0.03627 | 0.03627 | 0.03627 | 0.0 | 2.34 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.01 Modify | 0.00090218 | 0.00090218 | 0.00090218 | 0.0 | 0.06 Other | | 0.1015 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36034 ave 36034 max 36034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36034 Ave neighs/atom = 310.638 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 : 128098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128098 -380.44293 -380.44293 69.509949 -502.05431 251.45237 459.13179 -380.44293 0 128100 -380.44309 -380.44309 34.498872 52.453621 73.580126 -22.53713 -380.44309 0 128200 -380.44381 -380.44381 -0.27535407 3.7511413 -0.97187001 -3.6053335 -380.44381 0 128300 -380.44381 -380.44381 2.2344006 -1.0873567 3.7849131 4.0056453 -380.44381 0 128400 -380.44381 -380.44381 2.8526773 3.2701069 4.4844833 0.80344172 -380.44381 0 128500 -380.44381 -380.44381 0.029205482 0.031660637 0.19790858 -0.14195278 -380.44381 0 128600 -380.44381 -380.44381 -0.00011943075 0.0010198084 -0.002505446 0.0011273453 -380.44381 0 128700 -380.44381 -380.44381 -0.0022458741 -0.0044667505 -0.00019918277 -0.002071689 -380.44381 0 128800 -380.44381 -380.44381 -0.00041372434 -6.7423368e-05 -0.00042708888 -0.00074666076 -380.44381 0 128900 -380.44381 -380.44381 2.0952663e-07 3.5241849e-07 3.1269211e-07 -3.6530725e-08 -380.44381 0 129000 -380.44381 -380.44381 2.80035e-09 4.8105369e-09 7.8313118e-10 2.8073819e-09 -380.44381 0 129030 -380.44381 -380.44381 -2.093818e-09 -2.8861801e-09 -6.5503987e-09 3.1551249e-09 -380.44381 0 Loop time of 1.64513 on 1 procs for 932 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.44292756 -380.443814599 -380.443814599 Force two-norm initial, final = 0.639055 7.53448e-12 Force max component initial, final = 0.438497 5.72073e-12 Final line search alpha, max atom move = 1 5.72073e-12 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4676 | 1.4676 | 1.4676 | 0.0 | 89.21 Neigh | 0.028971 | 0.028971 | 0.028971 | 0.0 | 1.76 Comm | 0.037249 | 0.037249 | 0.037249 | 0.0 | 2.26 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.0010335 | 0.0010335 | 0.0010335 | 0.0 | 0.06 Other | | 0.11 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 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 : 129030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129030 -380.39313 -380.39313 20.414738 -445.48642 160.37549 346.35514 -380.39313 0 129100 -380.39364 -380.39364 3.5834511 32.848616 -15.882769 -6.2154929 -380.39364 0 129200 -380.39364 -380.39364 -0.27657686 -1.6471686 2.0230325 -1.2055945 -380.39364 0 129300 -380.39364 -380.39364 0.12442098 0.098518882 0.27321901 0.0015250349 -380.39364 0 129400 -380.39364 -380.39364 0.01102075 0.0094379651 0.011737379 0.011886906 -380.39364 0 129500 -380.39364 -380.39364 -2.0105211e-06 -2.294088e-05 -2.0269875e-05 3.7179191e-05 -380.39364 0 129600 -380.39364 -380.39364 -2.3520836e-07 1.3759066e-07 -2.0906601e-06 1.2474444e-06 -380.39364 0 129682 -380.39364 -380.39364 -1.0392367e-08 -4.9294271e-08 2.3194858e-09 1.5797684e-08 -380.39364 0 Loop time of 1.21014 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 = -380.393125997 -380.393641827 -380.393641827 Force two-norm initial, final = 0.515929 4.54535e-11 Force max component initial, final = 0.38912 4.30712e-11 Final line search alpha, max atom move = 1 4.30712e-11 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0655 | 1.0655 | 1.0655 | 0.0 | 88.04 Neigh | 0.034663 | 0.034663 | 0.034663 | 0.0 | 2.86 Comm | 0.027769 | 0.027769 | 0.027769 | 0.0 | 2.29 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.06 Other | | 0.08134 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 Neighbor list builds = 46 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129682 -380.3643 -380.3643 6.8428025 -245.06254 64.044189 201.54676 -380.3643 0 129700 -380.36443 -380.36443 -4.436566 9.972101 -57.257832 33.976033 -380.36443 0 129800 -380.36446 -380.36446 0.18190734 1.6075207 0.51719719 -1.5789959 -380.36446 0 129900 -380.36447 -380.36447 0.3032707 0.99494862 -0.013745173 -0.071391335 -380.36447 0 130000 -380.36447 -380.36447 0.071932736 0.06575077 0.098829407 0.051218031 -380.36447 0 130051 -380.36447 -380.36447 -0.038536268 -0.025810437 -0.046365582 -0.043432784 -380.36447 0 Loop time of 0.679667 on 1 procs for 369 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.364297106 -380.364466404 -380.364466404 Force two-norm initial, final = 0.284562 6.04242e-05 Force max component initial, final = 0.214065 4.05002e-05 Final line search alpha, max atom move = 1 4.05002e-05 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59026 | 0.59026 | 0.59026 | 0.0 | 86.85 Neigh | 0.028435 | 0.028435 | 0.028435 | 0.0 | 4.18 Comm | 0.015801 | 0.015801 | 0.015801 | 0.0 | 2.32 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.06 Other | | 0.04469 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 Neighbor list builds = 39 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130051 -380.36133 -380.36133 -15.229067 -11.767153 -41.364931 7.4448816 -380.36133 0 130100 -380.36136 -380.36136 1.8683685 2.555305 1.3393064 1.710494 -380.36136 0 130200 -380.36136 -380.36136 2.9971204 4.4928618 1.9852814 2.5132181 -380.36136 0 130300 -380.36136 -380.36136 -0.3261761 -0.5612399 -0.52956283 0.11227442 -380.36136 0 130400 -380.36136 -380.36136 -0.0011229547 -0.00055978649 -0.00061685848 -0.002192219 -380.36136 0 130500 -380.36136 -380.36136 3.2744259e-09 7.822505e-08 -7.6502394e-08 8.1006216e-09 -380.36136 0 130600 -380.36136 -380.36136 -6.0903417e-08 2.9246994e-08 -4.7841789e-08 -1.6411546e-07 -380.36136 0 130686 -380.36136 -380.36136 1.3853367e-08 9.9824144e-09 2.1065604e-08 1.0512082e-08 -380.36136 0 Loop time of 1.12454 on 1 procs for 635 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.361331763 -380.361364406 -380.361364406 Force two-norm initial, final = 0.041414 2.2371e-11 Force max component initial, final = 0.0361335 1.84016e-11 Final line search alpha, max atom move = 1 1.84016e-11 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0111 | 1.0111 | 1.0111 | 0.0 | 89.91 Neigh | 0.011721 | 0.011721 | 0.011721 | 0.0 | 1.04 Comm | 0.025132 | 0.025132 | 0.025132 | 0.0 | 2.23 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.06 Other | | 0.07578 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 130686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130686 -380.3836 -380.3836 -53.658152 207.35924 -149.42287 -218.91083 -380.3836 0 130700 -380.3838 -380.3838 16.55729 10.987993 8.1361205 30.547756 -380.3838 0 130800 -380.38386 -380.38386 -11.544166 -10.265108 -9.9532469 -14.414143 -380.38386 0 130900 -380.38387 -380.38387 -0.67551026 -0.76116237 -0.76341918 -0.50194924 -380.38387 0 131000 -380.38387 -380.38387 -0.35469629 -0.82781401 0.093661614 -0.32993647 -380.38387 0 131100 -380.38387 -380.38387 -0.03662036 -0.031465043 -0.018706955 -0.059689081 -380.38387 0 131200 -380.38387 -380.38387 -0.02576905 -0.0048637416 -0.035954879 -0.036488528 -380.38387 0 131300 -380.38387 -380.38387 -0.00099728249 -0.001883166 -0.00073973206 -0.00036894935 -380.38387 0 131400 -380.38387 -380.38387 -0.00017827486 -0.00016157442 -0.00019081964 -0.00018243053 -380.38387 0 131500 -380.38387 -380.38387 -9.4515674e-08 -2.2714752e-07 -2.4533546e-07 1.8893596e-07 -380.38387 0 131594 -380.38387 -380.38387 5.5721424e-09 4.9281421e-09 5.3788449e-09 6.4094401e-09 -380.38387 0 Loop time of 1.68384 on 1 procs for 908 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.383600806 -380.383866242 -380.383866242 Force two-norm initial, final = 0.297746 8.59994e-12 Force max component initial, final = 0.191223 5.59914e-12 Final line search alpha, max atom move = 1 5.59914e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4658 | 1.4658 | 1.4658 | 0.0 | 87.05 Neigh | 0.06685 | 0.06685 | 0.06685 | 0.0 | 3.97 Comm | 0.040031 | 0.040031 | 0.040031 | 0.0 | 2.38 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.0010307 | 0.0010307 | 0.0010307 | 0.0 | 0.06 Other | | 0.1099 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 Neighbor list builds = 88 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 131594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131594 -380.42587 -380.42587 -112.85866 350.40803 -254.14508 -434.83894 -380.42587 0 131600 -380.42634 -380.42634 -111.89334 -13.581054 -313.31183 -8.7871402 -380.42634 0 131700 -380.42663 -380.42663 2.2860932 14.835639 4.996113 -12.973472 -380.42663 0 131800 -380.42664 -380.42664 -1.485796 -2.3353925 -0.78886864 -1.3331268 -380.42664 0 131900 -380.42664 -380.42664 -0.074739614 0.25314208 -0.49624067 0.018879744 -380.42664 0 132000 -380.42664 -380.42664 -0.0083855225 0.027420842 -0.046844471 -0.0057329393 -380.42664 0 132100 -380.42664 -380.42664 -0.00031323911 -0.00030501007 -0.00026436974 -0.00037033752 -380.42664 0 132200 -380.42664 -380.42664 -9.7515673e-08 -3.9041415e-06 2.4597549e-06 1.1518396e-06 -380.42664 0 132240 -380.42664 -380.42664 -7.3549444e-07 -8.8501268e-07 -7.2685856e-07 -5.9461208e-07 -380.42664 0 Loop time of 1.23271 on 1 procs for 646 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.42586583 -380.426640883 -380.426640883 Force two-norm initial, final = 0.541855 1.15437e-09 Force max component initial, final = 0.379817 7.72756e-10 Final line search alpha, max atom move = 1 7.72756e-10 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0547 | 1.0547 | 1.0547 | 0.0 | 85.56 Neigh | 0.067254 | 0.067254 | 0.067254 | 0.0 | 5.46 Comm | 0.029327 | 0.029327 | 0.029327 | 0.0 | 2.38 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.05 Other | | 0.08058 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 132240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132240 -380.4813 -380.4813 -238.8541 266.84178 -362.56232 -620.84176 -380.4813 0 132300 -380.48261 -380.48261 -24.034877 -26.739454 5.8335245 -51.198702 -380.48261 0 132400 -380.48267 -380.48267 -2.3563418 -8.3641354 -1.2216163 2.5167265 -380.48267 0 132500 -380.48267 -380.48267 0.93889041 1.9924486 -1.489554 2.3137766 -380.48267 0 132600 -380.48267 -380.48267 0.052212863 0.05071586 0.055340631 0.050582098 -380.48267 0 132700 -380.48267 -380.48267 -0.0015607491 0.0060317347 0.0019989351 -0.012712917 -380.48267 0 132800 -380.48267 -380.48267 -0.0020420913 -0.00011933168 -0.013702275 0.0076953326 -380.48267 0 132900 -380.48267 -380.48267 -6.7798721e-05 0.00027201445 -0.0010439189 0.0005685083 -380.48267 0 133000 -380.48267 -380.48267 2.5578408e-07 1.2367499e-06 9.8103865e-07 -1.4504363e-06 -380.48267 0 133100 -380.48267 -380.48267 -4.8853568e-09 1.8783285e-09 -1.5182005e-08 -1.3523939e-09 -380.48267 0 133153 -380.48267 -380.48267 -5.7874753e-09 2.2251451e-10 -8.3801452e-09 -9.2047951e-09 -380.48267 0 Loop time of 1.65303 on 1 procs for 913 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.481296408 -380.482669554 -380.482669554 Force two-norm initial, final = 0.678958 1.13772e-11 Force max component initial, final = 0.542227 8.04004e-12 Final line search alpha, max atom move = 1 8.04004e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.449 | 1.449 | 1.449 | 0.0 | 87.66 Neigh | 0.057292 | 0.057292 | 0.057292 | 0.0 | 3.47 Comm | 0.037949 | 0.037949 | 0.037949 | 0.0 | 2.30 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.00098395 | 0.00098395 | 0.00098395 | 0.0 | 0.06 Other | | 0.1076 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35954 ave 35954 max 35954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35954 Ave neighs/atom = 309.948 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 : 133153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133153 -380.54467 -380.54467 -392.94745 15.124499 -474.92481 -719.04203 -380.54467 0 133200 -380.54616 -380.54616 8.0622067 -11.335384 8.6044104 26.917594 -380.54616 0 133300 -380.54629 -380.54629 4.1237532 1.0194177 8.1026331 3.2492089 -380.54629 0 133400 -380.54629 -380.54629 0.57954465 0.80013774 -0.09084593 1.0293421 -380.54629 0 133500 -380.54629 -380.54629 0.14942553 -0.50871674 0.7272014 0.22979192 -380.54629 0 133600 -380.54629 -380.54629 0.013604652 0.0020952592 -0.0066543263 0.045373022 -380.54629 0 133700 -380.54629 -380.54629 0.010373024 0.009959336 0.017650237 0.0035094984 -380.54629 0 133754 -380.54629 -380.54629 0.001202439 -0.00041953858 0.00067697503 0.0033498807 -380.54629 0 Loop time of 1.07659 on 1 procs for 601 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.544670093 -380.546293729 -380.546293729 Force two-norm initial, final = 0.763492 3.40304e-06 Force max component initial, final = 0.627873 2.92512e-06 Final line search alpha, max atom move = 1 2.92512e-06 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93125 | 0.93125 | 0.93125 | 0.0 | 86.50 Neigh | 0.050866 | 0.050866 | 0.050866 | 0.0 | 4.72 Comm | 0.025448 | 0.025448 | 0.025448 | 0.0 | 2.36 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.06 Other | | 0.06827 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 133754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133754 -380.6079 -380.6079 -397.65486 -36.877972 -550.36945 -605.71716 -380.6079 0 133800 -380.60884 -380.60884 -6.3646036 -24.577956 0.80372324 4.6804219 -380.60884 0 133900 -380.60889 -380.60889 -0.88588335 -0.18728867 -0.77226077 -1.6981006 -380.60889 0 134000 -380.60889 -380.60889 0.12205918 -1.2968811 0.56462115 1.0984375 -380.60889 0 134100 -380.60889 -380.60889 0.014722827 0.0064113111 0.0140817 0.02367547 -380.60889 0 134200 -380.60889 -380.60889 3.7233228e-05 2.855584e-05 -5.2855751e-05 0.0001359996 -380.60889 0 134300 -380.60889 -380.60889 3.2722229e-07 5.1636839e-06 1.2778397e-05 -1.6960414e-05 -380.60889 0 134400 -380.60889 -380.60889 -1.0107272e-07 -8.130793e-08 6.1646919e-08 -2.8355716e-07 -380.60889 0 134421 -380.60889 -380.60889 2.5132013e-08 5.515071e-08 1.5439515e-08 4.8058129e-09 -380.60889 0 Loop time of 1.21795 on 1 procs for 667 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.60789862 -380.608887304 -380.608887304 Force two-norm initial, final = 0.722288 5.14559e-11 Force max component initial, final = 0.528773 4.81261e-11 Final line search alpha, max atom move = 1 4.81261e-11 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0485 | 1.0485 | 1.0485 | 0.0 | 86.09 Neigh | 0.063106 | 0.063106 | 0.063106 | 0.0 | 5.18 Comm | 0.028851 | 0.028851 | 0.028851 | 0.0 | 2.37 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.06 Other | | 0.07664 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 134421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134421 -380.6573 -380.6573 -264.72315 147.28656 -561.03183 -380.42419 -380.6573 0 134500 -380.65769 -380.65769 -3.0977585 -0.98197425 -5.5324168 -2.7788845 -380.65769 0 134600 -380.65769 -380.65769 -2.4834693 -0.0091684432 -4.170878 -3.2703615 -380.65769 0 134700 -380.65769 -380.65769 0.34933859 -0.27473397 0.28877731 1.0339724 -380.65769 0 134800 -380.65769 -380.65769 -0.094632606 -0.030878566 -0.1045672 -0.14845206 -380.65769 0 134900 -380.65769 -380.65769 -0.00066769989 -0.00035836283 -0.0023564901 0.00071175324 -380.65769 0 134994 -380.65769 -380.65769 -0.00041958368 -0.0023286776 0.0032054378 -0.0021355112 -380.65769 0 Loop time of 1.02578 on 1 procs for 573 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.657299181 -380.657693032 -380.657693032 Force two-norm initial, final = 0.607851 3.94793e-06 Force max component initial, final = 0.48964 2.79794e-06 Final line search alpha, max atom move = 1 2.79794e-06 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90688 | 0.90688 | 0.90688 | 0.0 | 88.41 Neigh | 0.027944 | 0.027944 | 0.027944 | 0.0 | 2.72 Comm | 0.023703 | 0.023703 | 0.023703 | 0.0 | 2.31 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.06 Other | | 0.06654 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 134994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134994 -380.68291 -380.68291 -101.9948 379.79757 -522.28554 -163.49643 -380.68291 0 135000 -380.68309 -380.68309 -119.84729 -122.91307 -146.66965 -89.95916 -380.68309 0 135100 -380.68312 -380.68312 6.1112133 -1.1991791 11.74733 7.7854891 -380.68312 0 135200 -380.68312 -380.68312 0.028842855 -0.15876343 -0.1668167 0.4121087 -380.68312 0 135300 -380.68312 -380.68312 -0.074937982 0.072811302 0.057546948 -0.3551722 -380.68312 0 135400 -380.68312 -380.68312 0.012806457 0.76855101 -0.18213518 -0.54799646 -380.68312 0 135500 -380.68312 -380.68312 -0.0012401269 -0.0014023433 -0.00077313532 -0.0015449022 -380.68312 0 135600 -380.68312 -380.68312 -3.7388702e-05 -4.8713333e-05 -0.00032600711 0.00026255434 -380.68312 0 135700 -380.68312 -380.68312 1.1760475e-05 1.24062e-05 1.1338921e-05 1.1536304e-05 -380.68312 0 135800 -380.68312 -380.68312 -2.6356806e-08 -3.3125329e-08 -3.0379051e-08 -1.5566037e-08 -380.68312 0 135856 -380.68312 -380.68312 -1.1567982e-08 -1.2997632e-08 -1.21763e-08 -9.5300133e-09 -380.68312 0 Loop time of 1.5348 on 1 procs for 862 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.682910319 -380.68311706 -380.68311706 Force two-norm initial, final = 0.581761 1.78519e-11 Force max component initial, final = 0.45575 1.13372e-11 Final line search alpha, max atom move = 1 1.13372e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3865 | 1.3865 | 1.3865 | 0.0 | 90.34 Neigh | 0.010795 | 0.010795 | 0.010795 | 0.0 | 0.70 Comm | 0.034365 | 0.034365 | 0.034365 | 0.0 | 2.24 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00089288 | 0.00089288 | 0.00089288 | 0.0 | 0.06 Other | | 0.102 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 135856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135856 -380.68042 -380.68042 61.887206 584.87972 -450.29018 51.072075 -380.68042 0 135900 -380.68062 -380.68062 9.7260242 11.944894 8.1991511 9.0340273 -380.68062 0 136000 -380.68062 -380.68062 -1.6074534 -0.89333456 0.64500437 -4.57403 -380.68062 0 136100 -380.68063 -380.68063 -1.694521 -1.7092107 -2.1412468 -1.2331055 -380.68063 0 136200 -380.68063 -380.68063 -0.50526103 -0.52765357 -1.1243566 0.13622708 -380.68063 0 136300 -380.68063 -380.68063 0.34836358 0.42294819 0.31938849 0.30275406 -380.68063 0 136400 -380.68063 -380.68063 0.17940571 0.16639433 0.17508614 0.19673665 -380.68063 0 136500 -380.68063 -380.68063 0.18171525 0.084417321 0.31255862 0.1481698 -380.68063 0 136600 -380.68063 -380.68063 0.014459546 -0.031381389 0.028371676 0.046388351 -380.68063 0 136700 -380.68063 -380.68063 0.0054392088 0.023657194 0.0010240989 -0.0083636662 -380.68063 0 136800 -380.68063 -380.68063 0.00075122828 0.0013827414 0.0011358992 -0.00026495575 -380.68063 0 136900 -380.68063 -380.68063 0.00041404059 0.00051520955 -0.00024892108 0.00097583329 -380.68063 0 137000 -380.68063 -380.68063 -7.3728665e-08 -5.5150515e-07 -8.0636519e-07 1.1366843e-06 -380.68063 0 137100 -380.68063 -380.68063 2.290504e-08 2.8031409e-08 -2.1552922e-08 6.2236632e-08 -380.68063 0 137113 -380.68063 -380.68063 2.5015673e-10 5.7532834e-09 4.6455294e-09 -9.6483426e-09 -380.68063 0 Loop time of 2.17573 on 1 procs for 1257 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.680416392 -380.680625603 -380.680625603 Force two-norm initial, final = 0.645775 1.14738e-11 Force max component initial, final = 0.510337 8.41897e-12 Final line search alpha, max atom move = 1 8.41897e-12 Iterations, force evaluations = 1257 2514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9765 | 1.9765 | 1.9765 | 0.0 | 90.84 Neigh | 0.0056689 | 0.0056689 | 0.0056689 | 0.0 | 0.26 Comm | 0.047306 | 0.047306 | 0.047306 | 0.0 | 2.17 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.01 Modify | 0.0013349 | 0.0013349 | 0.0013349 | 0.0 | 0.06 Other | | 0.1446 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 137113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137113 -380.64849 -380.64849 194.94853 693.28747 -365.07471 256.63285 -380.64849 0 137200 -380.64882 -380.64882 -0.63907805 -1.7236544 5.4501001 -5.6436798 -380.64882 0 137300 -380.64883 -380.64883 -0.080638914 0.24431896 -0.31937496 -0.16686075 -380.64883 0 137400 -380.64883 -380.64883 -0.034323836 -0.018988634 -0.096326817 0.012343942 -380.64883 0 137500 -380.64883 -380.64883 -0.0013128511 0.016525169 -0.0089557142 -0.011508008 -380.64883 0 137600 -380.64883 -380.64883 -6.6304849e-06 -4.0838064e-06 0.00012639849 -0.00014220614 -380.64883 0 137700 -380.64883 -380.64883 -2.7643919e-06 -3.6775574e-06 -6.9610519e-07 -3.9195132e-06 -380.64883 0 137794 -380.64883 -380.64883 -3.217044e-09 -1.3231524e-09 -5.61348e-09 -2.7144994e-09 -380.64883 0 Loop time of 1.24626 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 = -380.648485571 -380.648829024 -380.648829024 Force two-norm initial, final = 0.720356 6.75202e-12 Force max component initial, final = 0.604952 4.90072e-12 Final line search alpha, max atom move = 1 4.90072e-12 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1127 | 1.1127 | 1.1127 | 0.0 | 89.28 Neigh | 0.022551 | 0.022551 | 0.022551 | 0.0 | 1.81 Comm | 0.027926 | 0.027926 | 0.027926 | 0.0 | 2.24 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.06 Other | | 0.08221 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 137794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137794 -380.5873 -380.5873 264.26904 655.69533 -286.77862 423.8904 -380.5873 0 137800 -380.58771 -380.58771 -33.301627 11.757381 -33.572702 -78.089559 -380.58771 0 137900 -380.58787 -380.58787 2.2089657 5.8446366 1.9418534 -1.159593 -380.58787 0 138000 -380.58788 -380.58788 -0.40990039 -0.35593982 -0.23209299 -0.64166837 -380.58788 0 138100 -380.58788 -380.58788 0.032199056 0.031544083 0.0068784351 0.05817465 -380.58788 0 138200 -380.58788 -380.58788 0.0064423647 0.023384595 -0.0018154465 -0.0022420545 -380.58788 0 138300 -380.58788 -380.58788 0.0010714107 -0.0021818161 0.0029074596 0.0024885887 -380.58788 0 138334 -380.58788 -380.58788 3.0634078e-05 4.2842538e-05 4.3531396e-06 4.4706556e-05 -380.58788 0 Loop time of 1.0194 on 1 procs for 540 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.587297605 -380.587876352 -380.587876352 Force two-norm initial, final = 0.728551 1.01511e-07 Force max component initial, final = 0.572223 3.90169e-08 Final line search alpha, max atom move = 1 3.90169e-08 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88533 | 0.88533 | 0.88533 | 0.0 | 86.85 Neigh | 0.045142 | 0.045142 | 0.045142 | 0.0 | 4.43 Comm | 0.023436 | 0.023436 | 0.023436 | 0.0 | 2.30 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00059247 | 0.00059247 | 0.00059247 | 0.0 | 0.06 Other | | 0.06476 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 138334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138334 -380.4981 -380.4981 263.85107 486.51429 -234.6926 539.73153 -380.4981 0 138400 -380.49899 -380.49899 -1.2417912 -6.6778146 -0.084651834 3.0370928 -380.49899 0 138500 -380.499 -380.499 -0.47409637 -0.41282945 -1.738276 0.72881633 -380.499 0 138600 -380.499 -380.499 0.20044449 0.48337625 0.099512425 0.018444793 -380.499 0 138700 -380.499 -380.499 0.15384994 0.14705814 0.16249893 0.15199275 -380.499 0 138800 -380.499 -380.499 0.01970427 0.061865772 -0.012902096 0.010149134 -380.499 0 138900 -380.499 -380.499 0.00087816414 -0.00018055783 0.00094125148 0.0018737988 -380.499 0 139000 -380.499 -380.499 4.9585895e-05 7.6963549e-05 -0.00015332291 0.00022511705 -380.499 0 139100 -380.499 -380.499 -1.4511417e-06 -1.9739355e-06 -1.4449546e-06 -9.3453505e-07 -380.499 0 139200 -380.499 -380.499 2.2333898e-10 1.725473e-09 -2.0687902e-09 1.0133342e-09 -380.499 0 139298 -380.499 -380.499 -1.8891201e-09 1.8809604e-09 -5.0299283e-09 -2.5183923e-09 -380.499 0 Loop time of 1.77854 on 1 procs for 964 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.498104179 -380.498999497 -380.498999497 Force two-norm initial, final = 0.672243 5.27437e-12 Force max component initial, final = 0.471106 4.39243e-12 Final line search alpha, max atom move = 1 4.39243e-12 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5684 | 1.5684 | 1.5684 | 0.0 | 88.19 Neigh | 0.053098 | 0.053098 | 0.053098 | 0.0 | 2.99 Comm | 0.040196 | 0.040196 | 0.040196 | 0.0 | 2.26 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.0010724 | 0.0010724 | 0.0010724 | 0.0 | 0.06 Other | | 0.1155 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5913 ave 5913 max 5913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 139298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139298 -380.38289 -380.38289 192.97 204.53194 -223.59446 597.97252 -380.38289 0 139300 -380.38301 -380.38301 -13.648848 28.235064 5.8413175 -75.022925 -380.38301 0 139400 -380.38411 -380.38411 0.018265596 10.557658 2.7325843 -13.235445 -380.38411 0 139500 -380.38411 -380.38411 -0.29820709 1.7185643 -0.26135965 -2.3518259 -380.38411 0 139600 -380.38411 -380.38411 -0.0093818523 -0.010977898 4.2885635e-05 -0.017210544 -380.38411 0 139700 -380.38411 -380.38411 -0.0094823683 -0.051235457 -0.011404284 0.034192636 -380.38411 0 139718 -380.38411 -380.38411 -2.8268589e-05 0.00033758246 -0.00010077046 -0.00032161777 -380.38411 0 Loop time of 0.783457 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 = -380.38289109 -380.384108883 -380.384108883 Force two-norm initial, final = 0.594987 6.5019e-07 Force max component initial, final = 0.522041 2.94741e-07 Final line search alpha, max atom move = 1 2.94741e-07 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68117 | 0.68117 | 0.68117 | 0.0 | 86.94 Neigh | 0.032379 | 0.032379 | 0.032379 | 0.0 | 4.13 Comm | 0.018119 | 0.018119 | 0.018119 | 0.0 | 2.31 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.06 Other | | 0.05123 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35954 ave 35954 max 35954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35954 Ave neighs/atom = 309.948 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 : 139718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139718 -380.24476 -380.24476 117.14064 -81.945664 -200.14542 633.51301 -380.24476 0 139800 -380.24643 -380.24643 5.9718376 17.691369 22.120707 -21.896563 -380.24643 0 139900 -380.24647 -380.24647 -1.9057832 1.1061774 -5.5540751 -1.269452 -380.24647 0 140000 -380.24647 -380.24647 -0.41185475 -0.7768097 0.02330399 -0.48205854 -380.24647 0 140100 -380.24647 -380.24647 0.041403638 0.048335745 0.062830353 0.013044815 -380.24647 0 140200 -380.24647 -380.24647 0.02725059 0.00032469999 -0.0025693547 0.083996426 -380.24647 0 140300 -380.24647 -380.24647 0.012346287 0.0064562687 -0.010769765 0.041352357 -380.24647 0 140400 -380.24647 -380.24647 0.013109109 -0.0063273486 0.011323731 0.034330944 -380.24647 0 140500 -380.24647 -380.24647 0.00020870095 0.00023817557 -0.0014610268 0.0018489541 -380.24647 0 140600 -380.24647 -380.24647 1.6143402e-05 5.3508787e-05 4.4654329e-05 -4.973291e-05 -380.24647 0 140700 -380.24647 -380.24647 3.9727488e-07 -1.2400398e-07 6.1411419e-07 7.0171443e-07 -380.24647 0 140788 -380.24647 -380.24647 -7.915478e-10 -8.9022067e-09 -2.9000106e-09 9.4275738e-09 -380.24647 0 Loop time of 1.98606 on 1 procs for 1070 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.244757772 -380.246471745 -380.246471745 Force two-norm initial, final = 0.598684 1.18761e-11 Force max component initial, final = 0.553156 8.22987e-12 Final line search alpha, max atom move = 1 8.22987e-12 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7537 | 1.7537 | 1.7537 | 0.0 | 88.30 Neigh | 0.055901 | 0.055901 | 0.055901 | 0.0 | 2.81 Comm | 0.044931 | 0.044931 | 0.044931 | 0.0 | 2.26 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.01 Modify | 0.0011725 | 0.0011725 | 0.0011725 | 0.0 | 0.06 Other | | 0.1301 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 140788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140788 -380.08948 -380.08948 58.76016 -320.94752 -168.5866 665.81459 -380.08948 0 140800 -380.09148 -380.09148 27.218275 39.209308 43.670394 -1.2248754 -380.09148 0 140900 -380.09205 -380.09205 6.3552743 -2.7789042 15.760304 6.0844234 -380.09205 0 141000 -380.09206 -380.09206 -0.090852333 -0.24820852 -0.38930586 0.36495738 -380.09206 0 141100 -380.09206 -380.09206 -0.37559517 -0.30074294 -0.51360414 -0.31243844 -380.09206 0 141200 -380.09206 -380.09206 -0.68287692 -0.45125151 -0.83453686 -0.76284238 -380.09206 0 141300 -380.09206 -380.09206 0.003463153 -0.015669252 0.012693491 0.013365219 -380.09206 0 141400 -380.09206 -380.09206 -0.00075264898 -0.00046561176 -0.00076920655 -0.0010231286 -380.09206 0 141500 -380.09206 -380.09206 8.2753071e-08 1.8057098e-06 -1.4883884e-06 -6.9062264e-08 -380.09206 0 141600 -380.09206 -380.09206 -5.9553753e-09 -6.4499324e-09 -5.5857397e-09 -5.8304538e-09 -380.09206 0 141657 -380.09206 -380.09206 -2.9642596e-09 -2.4015533e-09 -1.4568491e-09 -5.0343764e-09 -380.09206 0 Loop time of 1.604 on 1 procs for 869 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.08947721 -380.09205984 -380.09205984 Force two-norm initial, final = 0.680859 6.61701e-12 Force max component initial, final = 0.581439 4.39508e-12 Final line search alpha, max atom move = 1 4.39508e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3799 | 1.3799 | 1.3799 | 0.0 | 86.03 Neigh | 0.08455 | 0.08455 | 0.08455 | 0.0 | 5.27 Comm | 0.037917 | 0.037917 | 0.037917 | 0.0 | 2.36 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00092959 | 0.00092959 | 0.00092959 | 0.0 | 0.06 Other | | 0.1005 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 Neighbor list builds = 111 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 : 141657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141657 -379.92482 -379.92482 33.291785 -448.14702 -132.27096 680.29333 -379.92482 0 141700 -379.92826 -379.92826 16.59681 19.003486 14.364729 16.422215 -379.92826 0 141800 -379.92842 -379.92842 -5.8418136 -11.198522 -6.2562522 -0.070666799 -379.92842 0 141900 -379.92842 -379.92842 4.3766042 4.5243801 8.960468 -0.35503558 -379.92842 0 142000 -379.92842 -379.92842 -0.024946609 -0.069260694 -0.049807575 0.044228443 -379.92842 0 142100 -379.92842 -379.92842 0.00030123777 0.00022392674 0.00017872009 0.00050106649 -379.92842 0 142134 -379.92842 -379.92842 6.741049e-05 -5.0008178e-05 4.3655322e-06 0.00024787411 -379.92842 0 Loop time of 0.887516 on 1 procs for 477 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.924819027 -379.928418112 -379.928418112 Force two-norm initial, final = 0.744633 2.66776e-07 Force max component initial, final = 0.594169 2.16427e-07 Final line search alpha, max atom move = 1 2.16427e-07 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76492 | 0.76492 | 0.76492 | 0.0 | 86.19 Neigh | 0.044596 | 0.044596 | 0.044596 | 0.0 | 5.02 Comm | 0.020876 | 0.020876 | 0.020876 | 0.0 | 2.35 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.06 Other | | 0.05646 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 Neighbor list builds = 66 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142134 -379.76001 -379.76001 55.029389 -415.67146 -86.972328 667.73195 -379.76001 0 142200 -379.76422 -379.76422 -21.252361 16.542881 -1.1937586 -79.106204 -379.76422 0 142300 -379.76434 -379.76434 -2.0902215 -27.338079 -1.0878421 22.155256 -379.76434 0 142400 -379.76435 -379.76435 0.37879682 1.5493753 0.47857749 -0.89156231 -379.76435 0 142500 -379.76435 -379.76435 0.3208282 0.64416465 0.41730939 -0.098989432 -379.76435 0 142600 -379.76435 -379.76435 -0.0044571298 -0.0044898956 -0.0038652642 -0.0050162296 -379.76435 0 142678 -379.76435 -379.76435 -2.2952074e-05 1.3540407e-06 -6.9397752e-05 -8.1251215e-07 -379.76435 0 Loop time of 1.01476 on 1 procs for 544 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.760012274 -379.764351137 -379.764351137 Force two-norm initial, final = 0.720788 1.74671e-07 Force max component initial, final = 0.583309 6.06334e-08 Final line search alpha, max atom move = 1 6.06334e-08 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83534 | 0.83534 | 0.83534 | 0.0 | 82.32 Neigh | 0.092273 | 0.092273 | 0.092273 | 0.0 | 9.09 Comm | 0.025921 | 0.025921 | 0.025921 | 0.0 | 2.55 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.05 Other | | 0.06056 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35911 ave 35911 max 35911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35911 Ave neighs/atom = 309.578 Neighbor list builds = 134 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 : 142678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142678 -379.60402 -379.60402 95.219533 -313.55353 -44.288188 643.50032 -379.60402 0 142700 -379.60825 -379.60825 21.525871 -7.3077802 -11.678922 83.564315 -379.60825 0 142800 -379.6087 -379.6087 1.177247 -14.689314 14.701968 3.5190873 -379.6087 0 142900 -379.6087 -379.6087 0.33473015 -1.9856662 2.0131791 0.97667749 -379.6087 0 143000 -379.6087 -379.6087 -0.60181219 -0.84302701 -0.51831108 -0.44409849 -379.6087 0 143100 -379.6087 -379.6087 0.00071243103 -0.015768341 0.041829073 -0.023923438 -379.6087 0 143200 -379.6087 -379.6087 1.46233e-05 3.9132681e-05 7.5189305e-06 -2.7817111e-06 -379.6087 0 143300 -379.6087 -379.6087 8.6252149e-08 9.074224e-08 -4.0570192e-08 2.085844e-07 -379.6087 0 143400 -379.6087 -379.6087 -7.9725232e-09 -8.126697e-08 1.0822155e-08 4.6527245e-08 -379.6087 0 143454 -379.6087 -379.6087 -1.5941834e-09 -1.4988448e-09 -1.3990885e-09 -1.884617e-09 -379.6087 0 Loop time of 1.37199 on 1 procs for 776 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.604015489 -379.608704367 -379.608704367 Force two-norm initial, final = 0.660359 3.98182e-12 Force max component initial, final = 0.562292 1.64652e-12 Final line search alpha, max atom move = 1 1.64652e-12 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1982 | 1.1982 | 1.1982 | 0.0 | 87.34 Neigh | 0.05352 | 0.05352 | 0.05352 | 0.0 | 3.90 Comm | 0.031632 | 0.031632 | 0.031632 | 0.0 | 2.31 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.06 Other | | 0.08758 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35899 ave 35899 max 35899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35899 Ave neighs/atom = 309.474 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 : 143454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143454 -379.46469 -379.46469 136.18853 -205.8145 -14.527722 628.90783 -379.46469 0 143500 -379.46909 -379.46909 -200.32874 -232.10949 -169.4382 -199.43855 -379.46909 0 143600 -379.46941 -379.46941 -6.8102929 -10.085556 -4.0639397 -6.2813834 -379.46941 0 143700 -379.46941 -379.46941 -5.8830281 -5.0504854 -4.5908521 -8.0077467 -379.46941 0 143800 -379.46942 -379.46942 1.4340616 1.9406992 3.0714635 -0.70997777 -379.46942 0 143900 -379.46942 -379.46942 -0.022394473 0.048489843 -0.095202576 -0.020470686 -379.46942 0 144000 -379.46942 -379.46942 -0.0015022936 -0.0010159015 0.0038940586 -0.0073850379 -379.46942 0 144100 -379.46942 -379.46942 -0.00025359058 -0.00014170938 -0.0019046452 0.0012855828 -379.46942 0 144200 -379.46942 -379.46942 -2.2153858e-07 2.025417e-05 -3.4286477e-06 -1.7490138e-05 -379.46942 0 144300 -379.46942 -379.46942 1.580727e-08 1.3615522e-08 9.4075968e-09 2.439869e-08 -379.46942 0 144341 -379.46942 -379.46942 3.7646629e-09 3.5987788e-08 -2.3068086e-09 -2.238699e-08 -379.46942 0 Loop time of 1.6874 on 1 procs for 887 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.464692648 -379.469417831 -379.469417831 Force two-norm initial, final = 0.611945 3.82594e-11 Force max component initial, final = 0.549736 3.14775e-11 Final line search alpha, max atom move = 1 3.14775e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4311 | 1.4311 | 1.4311 | 0.0 | 84.81 Neigh | 0.10632 | 0.10632 | 0.10632 | 0.0 | 6.30 Comm | 0.040412 | 0.040412 | 0.040412 | 0.0 | 2.39 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.00099134 | 0.00099134 | 0.00099134 | 0.0 | 0.06 Other | | 0.1083 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35879 ave 35879 max 35879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35879 Ave neighs/atom = 309.302 Neighbor list builds = 140 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144341 -379.34857 -379.34857 160.54273 -137.0388 -9.3995578 628.06654 -379.34857 0 144400 -379.3528 -379.3528 -41.964871 -31.001638 -75.783218 -19.109756 -379.3528 0 144500 -379.35301 -379.35301 5.94191 5.7637605 7.6209946 4.440975 -379.35301 0 144600 -379.35302 -379.35302 0.61959186 1.0779057 1.5010963 -0.72022644 -379.35302 0 144700 -379.35302 -379.35302 0.52231937 0.61225603 0.39549889 0.55920319 -379.35302 0 144800 -379.35302 -379.35302 -0.053076362 0.046004966 -0.084833361 -0.12040069 -379.35302 0 144874 -379.35302 -379.35302 0.0023499495 0.00420554 0.0028805121 -3.6203677e-05 -379.35302 0 Loop time of 1.03807 on 1 procs for 533 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.348565353 -379.353021852 -379.353021852 Force two-norm initial, final = 0.589715 8.64452e-06 Force max component initial, final = 0.549242 3.68009e-06 Final line search alpha, max atom move = 1 3.68009e-06 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86426 | 0.86426 | 0.86426 | 0.0 | 83.26 Neigh | 0.083197 | 0.083197 | 0.083197 | 0.0 | 8.01 Comm | 0.025555 | 0.025555 | 0.025555 | 0.0 | 2.46 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.01 Modify | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 0.06 Other | | 0.06435 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35855 ave 35855 max 35855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35855 Ave neighs/atom = 309.095 Neighbor list builds = 121 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 : 144874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144874 -379.25965 -379.25965 136.38584 -166.53312 -33.311258 609.00191 -379.25965 0 144900 -379.26265 -379.26265 12.374981 -27.353056 29.488444 34.989554 -379.26265 0 145000 -379.26318 -379.26318 2.902392 -16.757094 -1.2037924 26.668063 -379.26318 0 145100 -379.2632 -379.2632 0.83090531 1.6951912 -2.6709822 3.4685069 -379.2632 0 145200 -379.2632 -379.2632 0.44979689 0.25001318 0.34626246 0.75311504 -379.2632 0 145300 -379.2632 -379.2632 0.07017773 0.11134128 0.030140322 0.069051584 -379.2632 0 145400 -379.2632 -379.2632 0.0093271205 -0.014265335 0.0070344034 0.035212293 -379.2632 0 145500 -379.2632 -379.2632 0.0035180703 0.0025782462 0.00031076567 0.007665199 -379.2632 0 145600 -379.2632 -379.2632 -0.00023700711 0.0025135907 -0.0036020239 0.00037741189 -379.2632 0 145700 -379.2632 -379.2632 -0.00032206259 -0.00068807168 0.00020966646 -0.00048778255 -379.2632 0 145800 -379.2632 -379.2632 -5.3580824e-05 -4.3071089e-05 -7.55923e-05 -4.2079081e-05 -379.2632 0 145900 -379.2632 -379.2632 -5.94876e-08 -4.352101e-08 -1.5235033e-07 1.7408536e-08 -379.2632 0 146000 -379.2632 -379.2632 2.968141e-09 -1.7303903e-08 3.3800029e-08 -7.5917032e-09 -379.2632 0 146061 -379.2632 -379.2632 -6.4339681e-11 -1.3119919e-09 -6.5021373e-10 1.7691866e-09 -379.2632 0 Loop time of 2.13108 on 1 procs for 1187 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.259649221 -379.263200093 -379.263200093 Force two-norm initial, final = 0.571175 4.80709e-12 Force max component initial, final = 0.532838 1.54776e-12 Final line search alpha, max atom move = 1 1.54776e-12 Iterations, force evaluations = 1187 2374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8618 | 1.8618 | 1.8618 | 0.0 | 87.36 Neigh | 0.080846 | 0.080846 | 0.080846 | 0.0 | 3.79 Comm | 0.050332 | 0.050332 | 0.050332 | 0.0 | 2.36 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.01 Modify | 0.0015039 | 0.0015039 | 0.0015039 | 0.0 | 0.07 Other | | 0.1363 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35832 ave 35832 max 35832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35832 Ave neighs/atom = 308.897 Neighbor list builds = 112 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 : 146061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146061 -379.19616 -379.19616 8.8848187 -382.51347 -85.486384 494.65431 -379.19616 0 146100 -379.19769 -379.19769 -66.89936 -63.803918 -54.649671 -82.244492 -379.19769 0 146200 -379.19795 -379.19795 6.3324059 11.571677 11.500655 -4.0751145 -379.19795 0 146300 -379.19795 -379.19795 0.33952567 2.5605071 -2.1544022 0.61247211 -379.19795 0 146400 -379.19796 -379.19796 -0.56635878 -0.32864782 -1.4504501 0.080021544 -379.19796 0 146500 -379.19796 -379.19796 0.0027059348 0.24522279 0.082252144 -0.31935713 -379.19796 0 146600 -379.19796 -379.19796 0.026012487 0.076757767 0.013158949 -0.011879254 -379.19796 0 146700 -379.19796 -379.19796 0.0004362008 0.0085834784 -0.0011408767 -0.0061339993 -379.19796 0 146800 -379.19796 -379.19796 3.8312346e-07 8.4643123e-06 -6.2277757e-06 -1.0871662e-06 -379.19796 0 146900 -379.19796 -379.19796 -8.8910481e-09 1.03497e-08 -4.2106808e-08 5.0839645e-09 -379.19796 0 146988 -379.19796 -379.19796 -1.7710976e-09 -3.0236571e-09 5.5933496e-11 -2.3455693e-09 -379.19796 0 Loop time of 1.65497 on 1 procs for 927 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.196158594 -379.197955745 -379.197955745 Force two-norm initial, final = 0.55949 8.57915e-12 Force max component initial, final = 0.432993 2.64808e-12 Final line search alpha, max atom move = 1 2.64808e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4423 | 1.4423 | 1.4423 | 0.0 | 87.15 Neigh | 0.067282 | 0.067282 | 0.067282 | 0.0 | 4.07 Comm | 0.038931 | 0.038931 | 0.038931 | 0.0 | 2.35 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.00094819 | 0.00094819 | 0.00094819 | 0.0 | 0.06 Other | | 0.1053 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35798 ave 35798 max 35798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35798 Ave neighs/atom = 308.603 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 : 146988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146988 -379.15222 -379.15222 -88.863207 -497.67068 -111.04612 342.12718 -379.15222 0 147000 -379.15268 -379.15268 -40.596503 -49.64966 -52.909717 -19.230131 -379.15268 0 147100 -379.15288 -379.15288 0.43752937 -1.8999764 -3.9868572 7.1994217 -379.15288 0 147200 -379.15289 -379.15289 0.42626912 0.70675456 0.18589331 0.38615949 -379.15289 0 147300 -379.15289 -379.15289 0.19140306 0.19212163 0.20580595 0.17628161 -379.15289 0 147400 -379.15289 -379.15289 0.0057328978 -0.0050304457 0.0039502246 0.018278914 -379.15289 0 147500 -379.15289 -379.15289 1.0405493e-05 -1.1144029e-05 3.4672656e-05 7.6878519e-06 -379.15289 0 147600 -379.15289 -379.15289 5.2595679e-07 5.0734782e-07 4.5681435e-07 6.1370821e-07 -379.15289 0 147700 -379.15289 -379.15289 -1.9017507e-08 -1.1837236e-07 4.0119391e-08 2.1200445e-08 -379.15289 0 147800 -379.15289 -379.15289 6.2272632e-09 -1.0633125e-08 -2.1282754e-08 5.0597668e-08 -379.15289 0 147866 -379.15289 -379.15289 9.7801421e-10 1.7353588e-09 9.5758647e-10 2.4109735e-10 -379.15289 0 Loop time of 1.58853 on 1 procs for 878 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.152223804 -379.152889738 -379.152889738 Force two-norm initial, final = 0.539421 2.04795e-12 Force max component initial, final = 0.435745 1.51998e-12 Final line search alpha, max atom move = 1 1.51998e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3602 | 1.3602 | 1.3602 | 0.0 | 85.63 Neigh | 0.089275 | 0.089275 | 0.089275 | 0.0 | 5.62 Comm | 0.037954 | 0.037954 | 0.037954 | 0.0 | 2.39 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.01 Modify | 0.00093699 | 0.00093699 | 0.00093699 | 0.0 | 0.06 Other | | 0.0999 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35818 ave 35818 max 35818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35818 Ave neighs/atom = 308.776 Neighbor list builds = 125 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 147866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147866 -379.1278 -379.1278 -66.758003 -324.09184 -83.296026 207.11385 -379.1278 0 147900 -379.12799 -379.12799 7.0377665 6.7173795 -34.286122 48.682042 -379.12799 0 148000 -379.12802 -379.12802 1.8489773 2.2795276 2.2081793 1.0592249 -379.12802 0 148100 -379.12802 -379.12802 3.7881376 4.0365999 2.6476147 4.6801983 -379.12802 0 148200 -379.12802 -379.12802 2.1098439 2.9226534 2.1958867 1.2109915 -379.12802 0 148300 -379.12803 -379.12803 -0.030839657 0.064757963 0.075079071 -0.232356 -379.12803 0 148400 -379.12803 -379.12803 -0.23037745 -0.14798403 -0.051799368 -0.49134894 -379.12803 0 148500 -379.12803 -379.12803 -0.20780016 0.019550617 -0.083635602 -0.55931551 -379.12803 0 148600 -379.12803 -379.12803 0.10442373 0.12135457 0.28021815 -0.088301521 -379.12803 0 148700 -379.12803 -379.12803 0.030602728 0.043570893 0.0026621417 0.045575149 -379.12803 0 148800 -379.12803 -379.12803 0.24028735 -0.013730241 0.25925883 0.47533346 -379.12803 0 148900 -379.12803 -379.12803 0.096151026 0.17743662 0.10138407 0.0096323858 -379.12803 0 149000 -379.12803 -379.12803 -0.0012545017 -0.0012698274 -0.0011165592 -0.0013771185 -379.12803 0 149100 -379.12803 -379.12803 -4.8153133e-06 -2.323346e-06 -3.8202367e-06 -8.3023571e-06 -379.12803 0 149200 -379.12803 -379.12803 -3.9280769e-07 6.6615258e-07 -1.2547445e-06 -5.8983116e-07 -379.12803 0 149300 -379.12803 -379.12803 -8.1703133e-09 -6.410426e-08 4.9150248e-08 -9.5569277e-09 -379.12803 0 149360 -379.12803 -379.12803 1.9078515e-09 1.8039267e-09 5.1013588e-09 -1.181731e-09 -379.12803 0 Loop time of 2.59475 on 1 procs for 1494 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.127803631 -379.128027041 -379.128027041 Force two-norm initial, final = 0.345353 5.43235e-12 Force max component initial, final = 0.283787 4.46704e-12 Final line search alpha, max atom move = 1 4.46704e-12 Iterations, force evaluations = 1494 2988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3292 | 2.3292 | 2.3292 | 0.0 | 89.77 Neigh | 0.030266 | 0.030266 | 0.030266 | 0.0 | 1.17 Comm | 0.05806 | 0.05806 | 0.05806 | 0.0 | 2.24 Output | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 0.01 Modify | 0.0015969 | 0.0015969 | 0.0015969 | 0.0 | 0.06 Other | | 0.1753 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5948 ave 5948 max 5948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 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 : 149360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149360 -379.12492 -379.12492 1.5363018 -21.947509 -24.77667 51.333084 -379.12492 0 149400 -379.12495 -379.12495 18.075156 25.538275 12.79407 15.893124 -379.12495 0 149500 -379.12496 -379.12496 -0.15568162 1.0787513 -3.0809514 1.5351552 -379.12496 0 149600 -379.12497 -379.12497 -6.7894707 -6.0069514 -10.312021 -4.0494397 -379.12497 0 149700 -379.12497 -379.12497 -0.25955613 0.0099886811 -0.36308157 -0.42557549 -379.12497 0 149767 -379.12497 -379.12497 -0.027810599 0.042031715 -0.095529126 -0.029934385 -379.12497 0 Loop time of 0.722816 on 1 procs for 407 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.124923868 -379.124968243 -379.124968243 Force two-norm initial, final = 0.0545519 0.000106327 Force max component initial, final = 0.0449504 8.36538e-05 Final line search alpha, max atom move = 1 8.36538e-05 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63535 | 0.63535 | 0.63535 | 0.0 | 87.90 Neigh | 0.02365 | 0.02365 | 0.02365 | 0.0 | 3.27 Comm | 0.016496 | 0.016496 | 0.016496 | 0.0 | 2.28 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00042653 | 0.00042653 | 0.00042653 | 0.0 | 0.06 Other | | 0.0468 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 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 : 149767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149767 -379.14392 -379.14392 63.26752 286.00181 39.076584 -135.27584 -379.14392 0 149800 -379.14404 -379.14404 -2.5913507 0.29469247 4.4521974 -12.520942 -379.14404 0 149900 -379.14405 -379.14405 -6.4739221 -7.2155596 -7.2539685 -4.9522382 -379.14405 0 150000 -379.14405 -379.14405 -0.40312817 -1.1683606 -0.46340392 0.42238001 -379.14405 0 150100 -379.14405 -379.14405 -0.4918832 -0.65051796 -0.48897573 -0.33615592 -379.14405 0 150200 -379.14405 -379.14405 0.0080017993 0.00061635947 0.016485105 0.0069039332 -379.14405 0 150300 -379.14405 -379.14405 0.001603094 0.0039927719 0.00051898465 0.00029752538 -379.14405 0 150400 -379.14405 -379.14405 0.00076221447 2.8765254e-05 0.00041661706 0.0018412611 -379.14405 0 150500 -379.14405 -379.14405 4.6213839e-07 2.3445676e-07 1.852923e-07 9.6666612e-07 -379.14405 0 150600 -379.14405 -379.14405 -3.4763624e-09 -9.0337323e-08 7.792021e-08 1.9880262e-09 -379.14405 0 150700 -379.14405 -379.14405 -2.5803137e-08 -4.9720706e-09 2.0966735e-09 -7.4534014e-08 -379.14405 0 150708 -379.14405 -379.14405 5.3584881e-09 6.3333441e-09 7.4601326e-09 2.2819877e-09 -379.14405 0 Loop time of 1.67793 on 1 procs for 941 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.143920448 -379.144054554 -379.144054554 Force two-norm initial, final = 0.279717 1.15329e-11 Force max component initial, final = 0.250445 6.53286e-12 Final line search alpha, max atom move = 1 6.53286e-12 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4809 | 1.4809 | 1.4809 | 0.0 | 88.26 Neigh | 0.042199 | 0.042199 | 0.042199 | 0.0 | 2.51 Comm | 0.038929 | 0.038929 | 0.038929 | 0.0 | 2.32 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.01 Modify | 0.0010383 | 0.0010383 | 0.0010383 | 0.0 | 0.06 Other | | 0.1147 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 Neighbor list builds = 56 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150708 -379.18367 -379.18367 73.083515 484.24956 82.436623 -347.43564 -379.18367 0 150800 -379.18424 -379.18424 40.333567 40.340166 50.237002 30.423534 -379.18424 0 150900 -379.18428 -379.18428 -2.8041283 3.916368 3.433272 -15.762025 -379.18428 0 151000 -379.18429 -379.18429 7.7101777 4.4661827 6.9434821 11.720868 -379.18429 0 151100 -379.18429 -379.18429 1.5471874 1.5224283 0.57274825 2.5463857 -379.18429 0 151200 -379.18429 -379.18429 0.00052319601 0.014227126 -0.0086981268 -0.0039594116 -379.18429 0 151300 -379.18429 -379.18429 -0.036456886 -0.058098297 -0.01146182 -0.039810542 -379.18429 0 151368 -379.18429 -379.18429 0.0029102227 0.001114727 0.011856925 -0.0042409843 -379.18429 0 Loop time of 1.35042 on 1 procs for 660 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.183669149 -379.184294632 -379.184294632 Force two-norm initial, final = 0.528453 1.24422e-05 Force max component initial, final = 0.424047 1.03825e-05 Final line search alpha, max atom move = 1 1.03825e-05 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0896 | 1.0896 | 1.0896 | 0.0 | 80.69 Neigh | 0.14129 | 0.14129 | 0.14129 | 0.0 | 10.46 Comm | 0.035138 | 0.035138 | 0.035138 | 0.0 | 2.60 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 0.05 Other | | 0.08349 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35814 ave 35814 max 35814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35814 Ave neighs/atom = 308.741 Neighbor list builds = 196 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 151368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151368 -379.244 -379.244 -28.486771 429.87644 83.315841 -598.65259 -379.244 0 151400 -379.24575 -379.24575 -13.335584 -0.12141328 -30.221473 -9.6638654 -379.24575 0 151500 -379.24603 -379.24603 16.043037 7.2685724 15.536886 25.323653 -379.24603 0 151600 -379.24604 -379.24604 0.56350334 0.39477721 4.6883407 -3.3926079 -379.24604 0 151700 -379.24604 -379.24604 -3.8539643 -6.6268881 -4.5623972 -0.37260761 -379.24604 0 151800 -379.24605 -379.24605 0.45128183 0.23538797 0.56076725 0.55769026 -379.24605 0 151900 -379.24605 -379.24605 0.6143727 0.70188467 -0.28725187 1.4284853 -379.24605 0 152000 -379.24605 -379.24605 0.26159828 0.63420481 -0.13254232 0.28313236 -379.24605 0 152100 -379.24605 -379.24605 -0.037226364 -0.0018279684 -0.19755817 0.087707048 -379.24605 0 152200 -379.24605 -379.24605 -0.00024660481 -0.00026604254 -0.00022011451 -0.00025365738 -379.24605 0 152300 -379.24605 -379.24605 -1.9682689e-05 -4.2376488e-07 -4.1228692e-05 -1.739561e-05 -379.24605 0 152400 -379.24605 -379.24605 7.0451596e-09 -1.7961363e-07 -5.4524468e-08 2.5527357e-07 -379.24605 0 152500 -379.24605 -379.24605 -7.7241746e-10 -4.6123878e-09 1.2447353e-08 -1.0152218e-08 -379.24605 0 152506 -379.24605 -379.24605 1.9974882e-08 1.8346479e-08 2.3506018e-08 1.807215e-08 -379.24605 0 Loop time of 2.2647 on 1 procs for 1138 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.243998214 -379.246046388 -379.246046388 Force two-norm initial, final = 0.654735 3.08815e-11 Force max component initial, final = 0.524192 2.05769e-11 Final line search alpha, max atom move = 1 2.05769e-11 Iterations, force evaluations = 1138 2276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9369 | 1.9369 | 1.9369 | 0.0 | 85.52 Neigh | 0.11966 | 0.11966 | 0.11966 | 0.0 | 5.28 Comm | 0.054948 | 0.054948 | 0.054948 | 0.0 | 2.43 Output | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.01 Modify | 0.0013065 | 0.0013065 | 0.0013065 | 0.0 | 0.06 Other | | 0.1516 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 Neighbor list builds = 162 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152506 -379.33055 -379.33055 -229.91177 140.58671 40.232911 -870.55493 -379.33055 0 152600 -379.33519 -379.33519 -28.869258 -4.6486773 -17.877581 -64.081515 -379.33519 0 152700 -379.33536 -379.33536 2.2536783 -3.5924546 -6.1527192 16.506209 -379.33536 0 152800 -379.33537 -379.33537 0.38648597 -1.1574832 1.6432628 0.67367825 -379.33537 0 152900 -379.33537 -379.33537 0.0062055399 0.014842216 -0.046032419 0.049806823 -379.33537 0 153000 -379.33537 -379.33537 0.013772211 -0.017153547 0.0094935058 0.048976673 -379.33537 0 153082 -379.33537 -379.33537 -0.0040775026 -0.0045001606 -0.0040619701 -0.003670377 -379.33537 0 Loop time of 1.18906 on 1 procs for 576 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.330553752 -379.335367418 -379.335367418 Force two-norm initial, final = 0.786238 6.53215e-06 Force max component initial, final = 0.76207 3.93676e-06 Final line search alpha, max atom move = 1 3.93676e-06 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99663 | 0.99663 | 0.99663 | 0.0 | 83.82 Neigh | 0.082968 | 0.082968 | 0.082968 | 0.0 | 6.98 Comm | 0.02951 | 0.02951 | 0.02951 | 0.0 | 2.48 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 0.06 Other | | 0.07914 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35826 ave 35826 max 35826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35826 Ave neighs/atom = 308.845 Neighbor list builds = 104 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 153082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153082 -379.45111 -379.45111 -324.68595 13.575778 8.1220132 -995.75565 -379.45111 0 153100 -379.45613 -379.45613 -23.013146 36.371751 -18.818295 -86.592893 -379.45613 0 153200 -379.45738 -379.45738 -1.6190091 3.1235468 -4.5752158 -3.4053584 -379.45738 0 153300 -379.4574 -379.4574 2.8206366 0.98942163 5.2490156 2.2234725 -379.4574 0 153400 -379.4574 -379.4574 -2.4971566 -1.1349658 -4.9350585 -1.4214455 -379.4574 0 153500 -379.4574 -379.4574 -0.45766732 -0.65170708 0.39326354 -1.1145584 -379.4574 0 153600 -379.45741 -379.45741 -0.20156558 0.089201726 -0.69731227 0.0034138122 -379.45741 0 153700 -379.45741 -379.45741 -0.15773087 -0.42973124 -0.14655434 0.10309295 -379.45741 0 153800 -379.45741 -379.45741 -0.093727465 -0.17776984 0.10086573 -0.20427828 -379.45741 0 153900 -379.45741 -379.45741 -0.0050265553 -0.0029996573 -0.013329208 0.0012491996 -379.45741 0 154000 -379.45741 -379.45741 0.00030982737 0.00030781872 -0.0001154439 0.0007371073 -379.45741 0 154100 -379.45741 -379.45741 1.5130887e-05 1.5273158e-05 3.0471775e-05 -3.5227285e-07 -379.45741 0 154200 -379.45741 -379.45741 9.1410421e-08 -4.2030174e-08 1.8048015e-07 1.3578129e-07 -379.45741 0 154261 -379.45741 -379.45741 8.1725998e-10 3.747601e-09 -7.5355659e-09 6.2397449e-09 -379.45741 0 Loop time of 2.31696 on 1 procs for 1179 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.451111694 -379.457405267 -379.457405267 Force two-norm initial, final = 0.892244 9.64413e-12 Force max component initial, final = 0.871192 6.58895e-12 Final line search alpha, max atom move = 1 6.58895e-12 Iterations, force evaluations = 1179 2358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9837 | 1.9837 | 1.9837 | 0.0 | 85.62 Neigh | 0.11917 | 0.11917 | 0.11917 | 0.0 | 5.14 Comm | 0.056151 | 0.056151 | 0.056151 | 0.0 | 2.42 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.01 Modify | 0.0013566 | 0.0013566 | 0.0013566 | 0.0 | 0.06 Other | | 0.1563 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35879 ave 35879 max 35879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35879 Ave neighs/atom = 309.302 Neighbor list builds = 148 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154261 -379.60235 -379.60235 -291.14402 81.427863 9.4364201 -964.29633 -379.60235 0 154300 -379.60781 -379.60781 60.470742 -100.71069 87.585964 194.53695 -379.60781 0 154400 -379.60818 -379.60818 -8.5719867 -15.589172 -3.3130444 -6.8137435 -379.60818 0 154500 -379.60819 -379.60819 -3.9762905 -4.7559507 -0.8785069 -6.2944138 -379.60819 0 154600 -379.60819 -379.60819 0.55650511 1.8539469 3.1751841 -3.3596156 -379.60819 0 154700 -379.60819 -379.60819 1.1087636 1.2864465 -0.039601068 2.0794452 -379.60819 0 154800 -379.60819 -379.60819 0.30015449 0.18419236 -0.68827555 1.4045467 -379.60819 0 154900 -379.60819 -379.60819 0.75190605 0.54066609 0.32976649 1.3852856 -379.60819 0 155000 -379.60819 -379.60819 0.00026987671 0.010932257 -0.015138871 0.005016244 -379.60819 0 155100 -379.60819 -379.60819 -0.0056423779 -0.0025131704 -0.0080624976 -0.0063514657 -379.60819 0 155200 -379.60819 -379.60819 0.0004615418 0.00011696552 0.0006351093 0.0006325506 -379.60819 0 155300 -379.60819 -379.60819 -8.6904385e-06 3.8024588e-06 -9.6419823e-06 -2.0231792e-05 -379.60819 0 155383 -379.60819 -379.60819 -5.453385e-07 -6.6926185e-07 -7.1873407e-07 -2.4801957e-07 -379.60819 0 Loop time of 2.35719 on 1 procs for 1122 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 = -379.60234608 -379.608194711 -379.608194711 Force two-norm initial, final = 0.873245 8.86252e-10 Force max component initial, final = 0.843183 6.28201e-10 Final line search alpha, max atom move = 1 6.28201e-10 Iterations, force evaluations = 1122 2244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0262 | 2.0262 | 2.0262 | 0.0 | 85.96 Neigh | 0.1077 | 0.1077 | 0.1077 | 0.0 | 4.57 Comm | 0.056799 | 0.056799 | 0.056799 | 0.0 | 2.41 Output | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.01 Modify | 0.0013952 | 0.0013952 | 0.0013952 | 0.0 | 0.06 Other | | 0.1649 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35907 ave 35907 max 35907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35907 Ave neighs/atom = 309.543 Neighbor list builds = 124 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 155383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155383 -379.77309 -379.77309 -203.63642 230.02064 31.214029 -872.14393 -379.77309 0 155400 -379.77704 -379.77704 -19.683127 -39.715614 86.430755 -105.76452 -379.77704 0 155500 -379.77798 -379.77798 -70.675236 -53.541761 -62.444056 -96.039892 -379.77798 0 155600 -379.77802 -379.77802 -2.1462681 -0.78638067 -5.8944104 0.24198672 -379.77802 0 155700 -379.77802 -379.77802 0.9309507 -1.4816833 3.4482197 0.82631562 -379.77802 0 155800 -379.77802 -379.77802 -0.15557133 -0.24651894 -0.097532758 -0.1226623 -379.77802 0 155900 -379.77802 -379.77802 -0.26711794 0.0051694877 -0.53635414 -0.27016917 -379.77802 0 156000 -379.77802 -379.77802 -0.10029832 -0.11139948 -0.086202939 -0.10329253 -379.77802 0 156100 -379.77802 -379.77802 0.037696204 0.10708496 0.078166315 -0.072162665 -379.77802 0 156200 -379.77802 -379.77802 -0.024344089 -0.01373467 0.017362222 -0.07665982 -379.77802 0 156300 -379.77802 -379.77802 0.0040546794 0.00076338992 -0.016256722 0.02765737 -379.77802 0 156400 -379.77802 -379.77802 0.0023092731 0.0038341183 9.6475144e-05 0.0029972259 -379.77802 0 156500 -379.77802 -379.77802 1.5837525e-05 1.736368e-05 1.376956e-05 1.6379334e-05 -379.77802 0 156600 -379.77802 -379.77802 6.8560095e-09 6.9613685e-09 5.9658922e-09 7.6407677e-09 -379.77802 0 156607 -379.77802 -379.77802 -2.6848058e-08 1.2799727e-08 -9.3640218e-09 -8.397988e-08 -379.77802 0 Loop time of 2.51205 on 1 procs for 1224 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.773092851 -379.778018704 -379.778018704 Force two-norm initial, final = 0.819388 7.5096e-11 Force max component initial, final = 0.762276 7.34134e-11 Final line search alpha, max atom move = 1 7.34134e-11 Iterations, force evaluations = 1224 2448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1778 | 2.1778 | 2.1778 | 0.0 | 86.70 Neigh | 0.097135 | 0.097135 | 0.097135 | 0.0 | 3.87 Comm | 0.059724 | 0.059724 | 0.059724 | 0.0 | 2.38 Output | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.01 Modify | 0.0014915 | 0.0014915 | 0.0014915 | 0.0 | 0.06 Other | | 0.1755 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35923 ave 35923 max 35923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35923 Ave neighs/atom = 309.681 Neighbor list builds = 111 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 156607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156607 -379.9512 -379.9512 -119.03751 377.19153 62.31921 -796.62328 -379.9512 0 156700 -379.95532 -379.95532 -41.708212 -28.637861 -66.757426 -29.729349 -379.95532 0 156800 -379.95534 -379.95534 -3.7614118 6.3401283 -14.990094 -2.6342702 -379.95534 0 156900 -379.95534 -379.95534 -0.60258989 -0.54263649 -1.9520835 0.68695029 -379.95534 0 157000 -379.95534 -379.95534 -0.003428534 -0.11730169 0.063876826 0.043139264 -379.95534 0 157100 -379.95534 -379.95534 0.0011971754 -0.0093595753 0.0028189119 0.01013219 -379.95534 0 157200 -379.95534 -379.95534 0.00012100794 8.1611899e-05 0.00011011533 0.00017129658 -379.95534 0 157300 -379.95534 -379.95534 3.2817279e-07 1.2415391e-06 3.7057712e-06 -3.9627919e-06 -379.95534 0 157400 -379.95534 -379.95534 4.9924509e-08 1.0214477e-07 3.1865193e-08 1.5763569e-08 -379.95534 0 157441 -379.95534 -379.95534 2.7332054e-09 1.9803897e-09 3.0613844e-09 3.157842e-09 -379.95534 0 Loop time of 1.66005 on 1 procs for 834 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.951198306 -379.955336774 -379.955336774 Force two-norm initial, final = 0.801777 4.59927e-12 Force max component initial, final = 0.696082 2.75999e-12 Final line search alpha, max atom move = 1 2.75999e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4477 | 1.4477 | 1.4477 | 0.0 | 87.21 Neigh | 0.056326 | 0.056326 | 0.056326 | 0.0 | 3.39 Comm | 0.039335 | 0.039335 | 0.039335 | 0.0 | 2.37 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.01 Modify | 0.00097942 | 0.00097942 | 0.00097942 | 0.0 | 0.06 Other | | 0.1155 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157441 -380.12554 -380.12554 -88.852066 447.54159 89.606208 -803.704 -380.12554 0 157500 -380.12917 -380.12917 -53.415271 -96.923135 -42.730755 -20.591922 -380.12917 0 157600 -380.12925 -380.12925 2.1889262 1.1589468 -0.21689385 5.6247257 -380.12925 0 157700 -380.12925 -380.12925 -1.9942716 -2.2955828 -1.382608 -2.3046239 -380.12925 0 157800 -380.12925 -380.12925 0.0085673077 -0.060060183 0.019246035 0.066516072 -380.12925 0 157900 -380.12925 -380.12925 0.0018108903 -0.0015581974 0.00035479879 0.0066360694 -380.12925 0 157955 -380.12925 -380.12925 -0.0020042736 0.0036792424 -0.002881641 -0.0068104223 -380.12925 0 Loop time of 1.02147 on 1 procs for 514 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.125541675 -380.129249751 -380.129249751 Force two-norm initial, final = 0.832972 7.23713e-06 Force max component initial, final = 0.702165 5.95193e-06 Final line search alpha, max atom move = 1 5.95193e-06 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85095 | 0.85095 | 0.85095 | 0.0 | 83.31 Neigh | 0.077212 | 0.077212 | 0.077212 | 0.0 | 7.56 Comm | 0.0256 | 0.0256 | 0.0256 | 0.0 | 2.51 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.06 Other | | 0.06701 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35970 ave 35970 max 35970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35970 Ave neighs/atom = 310.086 Neighbor list builds = 100 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157955 -380.28778 -380.28778 -136.74197 360.59009 107.44521 -878.26122 -380.28778 0 158000 -380.29104 -380.29104 -0.36742279 -0.67184493 -16.432236 16.001812 -380.29104 0 158100 -380.29116 -380.29116 1.7121782 -2.0971251 4.3121586 2.921501 -380.29116 0 158200 -380.29116 -380.29116 3.0547257 5.01771 2.3362495 1.8102176 -380.29116 0 158300 -380.29116 -380.29116 0.00037833728 -0.00044908465 0.0004218952 0.0011622013 -380.29116 0 158400 -380.29116 -380.29116 -9.0211467e-05 -0.00010423569 -9.9082775e-05 -6.7315935e-05 -380.29116 0 158500 -380.29116 -380.29116 3.0601596e-07 -1.9761879e-06 1.7396883e-06 1.1545475e-06 -380.29116 0 158600 -380.29116 -380.29116 5.3785293e-08 7.2145049e-08 -2.0658793e-08 1.0986962e-07 -380.29116 0 158700 -380.29116 -380.29116 3.3975755e-10 1.4614929e-08 4.4859435e-09 -1.80816e-08 -380.29116 0 158758 -380.29116 -380.29116 -2.0631174e-09 -2.8757161e-09 -3.6902183e-09 3.7658205e-10 -380.29116 0 Loop time of 1.54685 on 1 procs for 803 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 = -380.28777545 -380.291158998 -380.291158998 Force two-norm initial, final = 0.855674 4.50896e-12 Force max component initial, final = 0.767228 3.22331e-12 Final line search alpha, max atom move = 1 3.22331e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3452 | 1.3452 | 1.3452 | 0.0 | 86.96 Neigh | 0.057541 | 0.057541 | 0.057541 | 0.0 | 3.72 Comm | 0.03678 | 0.03678 | 0.03678 | 0.0 | 2.38 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00094342 | 0.00094342 | 0.00094342 | 0.0 | 0.06 Other | | 0.1062 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 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 : 158758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158758 -380.43156 -380.43156 -207.98993 131.55658 120.13877 -875.66513 -380.43156 0 158800 -380.43407 -380.43407 -59.31374 31.536661 -96.484017 -112.99387 -380.43407 0 158900 -380.43417 -380.43417 -2.9830791 -2.1268077 1.4284361 -8.2508655 -380.43417 0 159000 -380.43418 -380.43418 1.377433 4.5269808 -1.1722403 0.77755858 -380.43418 0 159100 -380.43418 -380.43418 0.15180589 -0.011799297 0.17649417 0.2907228 -380.43418 0 159200 -380.43418 -380.43418 -0.0011161348 -7.2336688e-06 -0.0013546144 -0.0019865563 -380.43418 0 159300 -380.43418 -380.43418 -0.0016124366 0.001316112 -0.0020972718 -0.0040561501 -380.43418 0 159325 -380.43418 -380.43418 6.501766e-05 0.00023864666 -0.00012482671 8.1233025e-05 -380.43418 0 Loop time of 1.25071 on 1 procs for 567 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 = -380.431564271 -380.434177093 -380.434177093 Force two-norm initial, final = 0.796862 4.69614e-07 Force max component initial, final = 0.764876 2.08381e-07 Final line search alpha, max atom move = 1 2.08381e-07 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.073 | 1.073 | 1.073 | 0.0 | 85.79 Neigh | 0.062162 | 0.062162 | 0.062162 | 0.0 | 4.97 Comm | 0.030633 | 0.030633 | 0.030633 | 0.0 | 2.45 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.06 Other | | 0.08404 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36006 ave 36006 max 36006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36006 Ave neighs/atom = 310.397 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 : 159325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159325 -380.55041 -380.55041 -254.31579 -130.46909 140.91109 -773.38936 -380.55041 0 159400 -380.55217 -380.55217 6.3621185 9.7504685 9.1497884 0.18609853 -380.55217 0 159500 -380.55218 -380.55218 -2.8082413 -2.9752043 -2.3705114 -3.0790082 -380.55218 0 159600 -380.55218 -380.55218 2.0691597 3.2401076 2.7391743 0.22819711 -380.55218 0 159700 -380.55218 -380.55218 -1.1284238 -0.32857228 -0.62476621 -2.431933 -380.55218 0 159800 -380.55218 -380.55218 -0.0020593552 -0.0010706555 -0.0030141044 -0.0020933057 -380.55218 0 159900 -380.55218 -380.55218 -5.5609431e-05 -6.751474e-05 -0.00015728545 5.7971899e-05 -380.55218 0 160000 -380.55218 -380.55218 -5.4546515e-07 -2.1298899e-06 4.5700878e-07 3.648565e-08 -380.55218 0 160100 -380.55218 -380.55218 -2.2864995e-08 -1.2860758e-08 -2.5656057e-08 -3.0078172e-08 -380.55218 0 160125 -380.55218 -380.55218 -3.0778927e-09 -3.7724138e-10 -4.0266992e-09 -4.8297375e-09 -380.55218 0 Loop time of 1.91694 on 1 procs for 800 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 = -380.550412448 -380.552184757 -380.552184757 Force two-norm initial, final = 0.707557 6.54997e-12 Force max component initial, final = 0.675444 4.21887e-12 Final line search alpha, max atom move = 1 4.21887e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6985 | 1.6985 | 1.6985 | 0.0 | 88.60 Neigh | 0.051055 | 0.051055 | 0.051055 | 0.0 | 2.66 Comm | 0.050277 | 0.050277 | 0.050277 | 0.0 | 2.62 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.01 Modify | 0.0010152 | 0.0010152 | 0.0010152 | 0.0 | 0.05 Other | | 0.1159 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36018 ave 36018 max 36018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36018 Ave neighs/atom = 310.5 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 : 160125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160125 -380.6409 -380.6409 -305.82501 -414.1082 139.80869 -643.17552 -380.6409 0 160200 -380.64205 -380.64205 6.4571685 -44.359689 9.5245756 54.206619 -380.64205 0 160300 -380.6421 -380.6421 -4.5365618 -5.8065833 -3.8224768 -3.9806252 -380.6421 0 160400 -380.6421 -380.6421 -0.13360448 -0.093048016 -0.13316329 -0.17460214 -380.6421 0 160500 -380.6421 -380.6421 -5.7110935e-06 0.00012239341 -0.00011472928 -2.4797415e-05 -380.6421 0 160559 -380.6421 -380.6421 -3.0762768e-05 6.2856707e-06 -6.3619431e-05 -3.4954544e-05 -380.6421 0 Loop time of 0.8103 on 1 procs for 434 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.640904182 -380.642096232 -380.642096232 Force two-norm initial, final = 0.686495 8.2087e-08 Force max component initial, final = 0.561625 5.55285e-08 Final line search alpha, max atom move = 1 5.55285e-08 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66515 | 0.66515 | 0.66515 | 0.0 | 82.09 Neigh | 0.073963 | 0.073963 | 0.073963 | 0.0 | 9.13 Comm | 0.020903 | 0.020903 | 0.020903 | 0.0 | 2.58 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.01 Modify | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.06 Other | | 0.04976 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36066 ave 36066 max 36066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36066 Ave neighs/atom = 310.914 Neighbor list builds = 112 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 160559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160559 -380.70319 -380.70319 -299.83947 -602.8221 173.56441 -470.26071 -380.70319 0 160600 -380.70383 -380.70383 -7.8921658 0.074004298 -18.696721 -5.0537807 -380.70383 0 160700 -380.70388 -380.70388 -0.62500543 -1.1636525 -1.5528583 0.84149452 -380.70388 0 160800 -380.70389 -380.70389 0.18237403 0.056755036 -0.38355452 0.87392157 -380.70389 0 160900 -380.70389 -380.70389 0.00053253305 -0.037371141 -0.023704609 0.062673349 -380.70389 0 160919 -380.70389 -380.70389 0.006478091 -0.11079675 0.051931335 0.078299685 -380.70389 0 Loop time of 0.662666 on 1 procs for 360 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.703193362 -380.703885811 -380.703885811 Force two-norm initial, final = 0.688079 0.000130334 Force max component initial, final = 0.526277 9.67385e-05 Final line search alpha, max atom move = 1 9.67385e-05 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56241 | 0.56241 | 0.56241 | 0.0 | 84.87 Neigh | 0.040287 | 0.040287 | 0.040287 | 0.0 | 6.08 Comm | 0.016452 | 0.016452 | 0.016452 | 0.0 | 2.48 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.06 Other | | 0.04305 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 160919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160919 -380.73825 -380.73825 -224.99547 -650.74534 246.8561 -271.09716 -380.73825 0 161000 -380.73859 -380.73859 -0.99892069 -1.8904138 8.7580607 -9.864409 -380.73859 0 161100 -380.7386 -380.7386 0.97597956 2.6869174 0.80274434 -0.56172307 -380.7386 0 161200 -380.7386 -380.7386 -1.8812258 -1.4030933 -1.6269454 -2.6136386 -380.7386 0 161300 -380.7386 -380.7386 -0.37182742 -0.49239238 -0.42592807 -0.1971618 -380.7386 0 161400 -380.7386 -380.7386 -0.43552351 -0.53209543 -0.57463417 -0.19984094 -380.7386 0 161500 -380.7386 -380.7386 0.54429276 0.77705824 0.43433184 0.42148819 -380.7386 0 161600 -380.7386 -380.7386 -0.05152628 0.10096028 -0.07257776 -0.18296136 -380.7386 0 161700 -380.7386 -380.7386 -0.011129268 0.01168919 -0.029528177 -0.015548816 -380.7386 0 161800 -380.7386 -380.7386 -0.0072486477 -0.027195214 0.017254093 -0.011804821 -380.7386 0 161900 -380.7386 -380.7386 -0.00022812421 0.00030267333 -0.0006421794 -0.00034486655 -380.7386 0 162000 -380.7386 -380.7386 -0.00055897818 -0.0010148253 -0.00038249787 -0.00027961139 -380.7386 0 162078 -380.7386 -380.7386 -1.1665913e-07 3.8347234e-07 -6.065713e-07 -1.2687842e-07 -380.7386 0 Loop time of 2.07386 on 1 procs for 1159 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.738251346 -380.738597569 -380.738597569 Force two-norm initial, final = 0.653181 6.45412e-10 Force max component initial, final = 0.567996 5.29189e-10 Final line search alpha, max atom move = 1 5.29189e-10 Iterations, force evaluations = 1159 2318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8506 | 1.8506 | 1.8506 | 0.0 | 89.24 Neigh | 0.040813 | 0.040813 | 0.040813 | 0.0 | 1.97 Comm | 0.045598 | 0.045598 | 0.045598 | 0.0 | 2.20 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.01 Modify | 0.0012138 | 0.0012138 | 0.0012138 | 0.0 | 0.06 Other | | 0.1354 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 162078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162078 -380.74735 -380.74735 -89.401823 -537.22705 335.22779 -66.206212 -380.74735 0 162100 -380.7475 -380.7475 -0.58162213 -5.2085571 -3.7077672 7.1714578 -380.7475 0 162200 -380.74751 -380.74751 3.3314153 2.6780189 8.0567198 -0.74049261 -380.74751 0 162300 -380.74751 -380.74751 0.41713389 -0.28368909 -1.4895547 3.0246455 -380.74751 0 162400 -380.74751 -380.74751 1.1685503 1.2666648 0.51414483 1.7248411 -380.74751 0 162500 -380.74751 -380.74751 0.34822922 0.00083719921 0.42180331 0.62204716 -380.74751 0 162600 -380.74751 -380.74751 -0.0029972354 0.021987146 -0.0070143968 -0.023964455 -380.74751 0 162700 -380.74751 -380.74751 -1.1123673e-05 -8.1574083e-06 0.00015075061 -0.00017596422 -380.74751 0 162800 -380.74751 -380.74751 -5.0719859e-09 -1.3997429e-08 1.7105875e-08 -1.8324404e-08 -380.74751 0 162860 -380.74751 -380.74751 9.8584983e-10 3.9914316e-09 3.647631e-09 -4.6815131e-09 -380.74751 0 Loop time of 1.35537 on 1 procs for 782 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.747346699 -380.747512412 -380.747512412 Force two-norm initial, final = 0.555864 9.69211e-12 Force max component initial, final = 0.468837 4.08532e-12 Final line search alpha, max atom move = 1 4.08532e-12 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2196 | 1.2196 | 1.2196 | 0.0 | 89.98 Neigh | 0.012917 | 0.012917 | 0.012917 | 0.0 | 0.95 Comm | 0.029781 | 0.029781 | 0.029781 | 0.0 | 2.20 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.06 Other | | 0.09209 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 162860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162860 -380.71817 -380.71817 190.09973 114.90674 229.31267 226.07976 -380.71817 0 162900 -380.71828 -380.71828 -5.083584 -10.823242 -1.0530124 -3.3744972 -380.71828 0 163000 -380.71829 -380.71829 -1.5951463 -2.9922295 -1.5719412 -0.22126826 -380.71829 0 163100 -380.71829 -380.71829 -0.28218612 -0.31722189 -0.40227296 -0.1270635 -380.71829 0 163200 -380.71829 -380.71829 0.098098642 0.059207012 0.12488846 0.11020046 -380.71829 0 163300 -380.71829 -380.71829 0.0004277504 0.0005611975 0.00032029993 0.00040175377 -380.71829 0 163400 -380.71829 -380.71829 1.8329535e-05 2.261625e-05 1.0283919e-05 2.2088436e-05 -380.71829 0 163500 -380.71829 -380.71829 5.9466503e-08 3.0825532e-08 8.4495732e-08 6.3078244e-08 -380.71829 0 163549 -380.71829 -380.71829 5.6828679e-09 1.7775073e-08 -1.1784207e-08 1.1057738e-08 -380.71829 0 Loop time of 1.22868 on 1 procs for 689 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.718172335 -380.718291428 -380.718291428 Force two-norm initial, final = 0.299816 2.23609e-11 Force max component initial, final = 0.200108 1.55135e-11 Final line search alpha, max atom move = 1 1.55135e-11 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0872 | 1.0872 | 1.0872 | 0.0 | 88.48 Neigh | 0.028146 | 0.028146 | 0.028146 | 0.0 | 2.29 Comm | 0.028766 | 0.028766 | 0.028766 | 0.0 | 2.34 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.06 Other | | 0.08368 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 163549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163549 -380.6998 -380.6998 52.725561 -340.53737 369.40108 129.31297 -380.6998 0 163600 -380.69992 -380.69992 -0.17367232 -1.2975305 -2.5746809 3.3511944 -380.69992 0 163700 -380.69993 -380.69993 -0.24884098 -1.7035398 -1.1284848 2.0855017 -380.69993 0 163800 -380.69993 -380.69993 -0.18279438 -1.4435657 -1.4243122 2.3194948 -380.69993 0 163900 -380.69993 -380.69993 -0.23837437 -0.35712261 -0.34182362 -0.016176873 -380.69993 0 164000 -380.69993 -380.69993 0.0093542718 -0.0059748849 -0.059901195 0.093938895 -380.69993 0 164100 -380.69993 -380.69993 0.02035379 -0.027054726 0.096606666 -0.0084905694 -380.69993 0 164200 -380.69993 -380.69993 0.0063695359 0.0092753524 0.0058206749 0.0040125803 -380.69993 0 164300 -380.69993 -380.69993 0.014399088 0.0096599144 0.018386173 0.015151176 -380.69993 0 164400 -380.69993 -380.69993 -0.00014809418 -0.00039401098 -1.9051806e-05 -3.1219767e-05 -380.69993 0 164500 -380.69993 -380.69993 4.075733e-07 2.2948589e-06 5.0785899e-06 -6.1507289e-06 -380.69993 0 164575 -380.69993 -380.69993 6.2208692e-08 -4.7909663e-07 7.5011337e-07 -8.4390666e-08 -380.69993 0 Loop time of 1.74033 on 1 procs for 1026 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.69979639 -380.699928756 -380.699928756 Force two-norm initial, final = 0.453125 7.86086e-10 Force max component initial, final = 0.322397 6.54514e-10 Final line search alpha, max atom move = 1 6.54514e-10 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.569 | 1.569 | 1.569 | 0.0 | 90.15 Neigh | 0.015129 | 0.015129 | 0.015129 | 0.0 | 0.87 Comm | 0.038672 | 0.038672 | 0.038672 | 0.0 | 2.22 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.001061 | 0.001061 | 0.001061 | 0.0 | 0.06 Other | | 0.1163 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 164575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164575 -380.65861 -380.65861 198.82992 -124.42937 420.29899 300.62014 -380.65861 0 164600 -380.65884 -380.65884 -1.5216856 0.14204295 -0.37793521 -4.3291645 -380.65884 0 164700 -380.65887 -380.65887 -1.1587078 -1.2896766 -1.4101563 -0.77629054 -380.65887 0 164800 -380.65887 -380.65887 -0.16006682 0.14266654 0.22706154 -0.84992854 -380.65887 0 164900 -380.65887 -380.65887 0.010571922 0.0027926167 0.0078112117 0.021111937 -380.65887 0 165000 -380.65887 -380.65887 0.00064818135 -0.00048787816 -8.7426875e-05 0.0025198491 -380.65887 0 165100 -380.65887 -380.65887 1.0398408e-06 1.2687194e-06 2.0383484e-06 -1.8754557e-07 -380.65887 0 165200 -380.65887 -380.65887 -4.3494144e-09 -4.7949377e-09 -3.5664595e-09 -4.686846e-09 -380.65887 0 165213 -380.65887 -380.65887 -6.8666685e-10 1.2133044e-08 -1.5907494e-08 1.7144494e-09 -380.65887 0 Loop time of 1.11049 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 = -380.658608559 -380.658871753 -380.658871753 Force two-norm initial, final = 0.465876 2.19618e-11 Force max component initial, final = 0.366832 1.38826e-11 Final line search alpha, max atom move = 1 1.38826e-11 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97657 | 0.97657 | 0.97657 | 0.0 | 87.94 Neigh | 0.034022 | 0.034022 | 0.034022 | 0.0 | 3.06 Comm | 0.026113 | 0.026113 | 0.026113 | 0.0 | 2.35 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.06 Other | | 0.073 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 165213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165213 -380.59975 -380.59975 316.67424 30.257041 438.5315 481.23417 -380.59975 0 165300 -380.60042 -380.60042 -1.6686387 15.726471 -17.166676 -3.5657108 -380.60042 0 165400 -380.60043 -380.60043 -0.80866077 -0.087892722 -0.52470503 -1.8133846 -380.60043 0 165500 -380.60043 -380.60043 0.16609463 0.75053437 0.25800384 -0.51025431 -380.60043 0 165600 -380.60043 -380.60043 -0.15488394 0.040412366 -0.23014267 -0.27492153 -380.60043 0 165700 -380.60043 -380.60043 0.0036093625 0.0023788533 0.0049069647 0.0035422696 -380.60043 0 165800 -380.60043 -380.60043 1.2688221e-05 9.5060673e-05 -2.297724e-05 -3.4018772e-05 -380.60043 0 165900 -380.60043 -380.60043 3.9002061e-06 1.0904195e-05 -1.1756839e-05 1.2553262e-05 -380.60043 0 166000 -380.60043 -380.60043 1.4895462e-07 1.3432321e-07 1.6163945e-07 1.5090119e-07 -380.60043 0 166045 -380.60043 -380.60043 1.7022867e-09 -3.2468469e-11 -2.8956634e-09 8.0349918e-09 -380.60043 0 Loop time of 1.45301 on 1 procs for 832 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.599748783 -380.600433052 -380.600433052 Force two-norm initial, final = 0.574791 1.2269e-11 Force max component initial, final = 0.420071 7.01415e-12 Final line search alpha, max atom move = 1 7.01415e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2852 | 1.2852 | 1.2852 | 0.0 | 88.45 Neigh | 0.035857 | 0.035857 | 0.035857 | 0.0 | 2.47 Comm | 0.033513 | 0.033513 | 0.033513 | 0.0 | 2.31 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.01 Modify | 0.00088716 | 0.00088716 | 0.00088716 | 0.0 | 0.06 Other | | 0.09735 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36066 ave 36066 max 36066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36066 Ave neighs/atom = 310.914 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 : 166045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166045 -380.53235 -380.53235 332.74435 -13.856038 399.3532 612.73589 -380.53235 0 166100 -380.53359 -380.53359 14.442623 9.3970743 16.452993 17.477801 -380.53359 0 166200 -380.53363 -380.53363 2.8880082 1.4514662 3.0624494 4.1501091 -380.53363 0 166300 -380.53363 -380.53363 -0.24102234 2.1453228 -0.56483141 -2.3035584 -380.53363 0 166400 -380.53363 -380.53363 -0.0073412896 -0.020733808 -0.0020907189 0.00080065851 -380.53363 0 166500 -380.53363 -380.53363 0.00024219204 -0.00032948572 0.00029819614 0.00075786568 -380.53363 0 166600 -380.53363 -380.53363 9.9294128e-06 9.1818871e-06 7.061285e-06 1.3545066e-05 -380.53363 0 166700 -380.53363 -380.53363 1.630507e-07 1.1762863e-07 2.8099894e-07 9.0524524e-08 -380.53363 0 166800 -380.53363 -380.53363 -1.0330572e-10 -3.2740826e-10 -2.9040317e-09 2.9215228e-09 -380.53363 0 166900 -380.53363 -380.53363 9.3731402e-11 -2.602584e-09 2.1502921e-10 2.668749e-09 -380.53363 0 Loop time of 1.51162 on 1 procs for 855 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.532354574 -380.533630219 -380.533630219 Force two-norm initial, final = 0.64908 3.63737e-12 Force max component initial, final = 0.534973 2.33003e-12 Final line search alpha, max atom move = 1 2.33003e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3339 | 1.3339 | 1.3339 | 0.0 | 88.25 Neigh | 0.040992 | 0.040992 | 0.040992 | 0.0 | 2.71 Comm | 0.035866 | 0.035866 | 0.035866 | 0.0 | 2.37 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.00090408 | 0.00090408 | 0.00090408 | 0.0 | 0.06 Other | | 0.0997 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36022 ave 36022 max 36022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36022 Ave neighs/atom = 310.534 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 : 166900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166900 -380.46497 -380.46497 217.78688 -255.68145 316.55315 592.48893 -380.46497 0 167000 -380.46628 -380.46628 -9.0192536 -9.7297842 -7.4103041 -9.9176726 -380.46628 0 167100 -380.46628 -380.46628 -0.1215674 -0.54809664 -0.041296305 0.22469075 -380.46628 0 167200 -380.46628 -380.46628 -0.063612277 -0.0548758 -0.074103582 -0.061857451 -380.46628 0 167300 -380.46628 -380.46628 0.0017529288 0.0062644578 0.0013439209 -0.0023495922 -380.46628 0 167400 -380.46628 -380.46628 -1.2848244e-06 -9.5126106e-06 -1.091072e-05 1.6568857e-05 -380.46628 0 167500 -380.46628 -380.46628 -2.18449e-08 -7.7626026e-08 3.4977682e-08 -2.2886355e-08 -380.46628 0 167520 -380.46628 -380.46628 2.9467752e-09 1.1646145e-08 3.4302261e-09 -6.2360451e-09 -380.46628 0 Loop time of 1.10508 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 = -380.464968101 -380.466279743 -380.466279743 Force two-norm initial, final = 0.638011 1.33197e-11 Force max component initial, final = 0.517415 1.01745e-11 Final line search alpha, max atom move = 1 1.01745e-11 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96213 | 0.96213 | 0.96213 | 0.0 | 87.06 Neigh | 0.044307 | 0.044307 | 0.044307 | 0.0 | 4.01 Comm | 0.026039 | 0.026039 | 0.026039 | 0.0 | 2.36 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.06 Other | | 0.07181 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35998 ave 35998 max 35998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35998 Ave neighs/atom = 310.328 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 : 167520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167520 -380.40319 -380.40319 76.710977 -469.86931 224.75044 475.2518 -380.40319 0 167600 -380.40404 -380.40404 -2.3295723 11.1788 -1.2784186 -16.889098 -380.40404 0 167700 -380.4041 -380.4041 0.31388462 0.29713937 1.4746991 -0.83018456 -380.4041 0 167800 -380.4041 -380.4041 1.7983751 1.4629752 1.9553557 1.9767944 -380.4041 0 167900 -380.4041 -380.4041 0.20400974 0.6523453 -0.34727112 0.30695504 -380.4041 0 168000 -380.4041 -380.4041 0.011077668 0.014335933 0.01908963 -0.0001925589 -380.4041 0 168086 -380.4041 -380.4041 0.005770037 -0.0055263254 0.0025932929 0.020243144 -380.4041 0 Loop time of 1.04705 on 1 procs for 566 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.403189292 -380.404096588 -380.404096588 Force two-norm initial, final = 0.622183 1.85981e-05 Force max component initial, final = 0.4151 1.76776e-05 Final line search alpha, max atom move = 1 1.76776e-05 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89299 | 0.89299 | 0.89299 | 0.0 | 85.29 Neigh | 0.061069 | 0.061069 | 0.061069 | 0.0 | 5.83 Comm | 0.026143 | 0.026143 | 0.026143 | 0.0 | 2.50 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.06 Other | | 0.06612 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 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 : 168086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168086 -380.35399 -380.35399 20.268005 -427.40351 141.17105 347.03648 -380.35399 0 168100 -380.35438 -380.35438 15.324851 -27.695924 -5.8173785 79.487856 -380.35438 0 168200 -380.35449 -380.35449 3.5166435 7.2856993 -0.22304407 3.4872751 -380.35449 0 168300 -380.35449 -380.35449 -0.12126631 0.046704897 -0.34037287 -0.070130941 -380.35449 0 168400 -380.35449 -380.35449 -0.30941597 -0.21220232 -0.55832101 -0.15772459 -380.35449 0 168500 -380.35449 -380.35449 -2.3437568e-05 0.00018290047 -0.00016295331 -9.0259868e-05 -380.35449 0 168600 -380.35449 -380.35449 -3.7148326e-07 1.1379146e-05 1.0084298e-05 -2.2577894e-05 -380.35449 0 168700 -380.35449 -380.35449 -3.134366e-07 -2.6380579e-07 -4.0277027e-07 -2.7373374e-07 -380.35449 0 168775 -380.35449 -380.35449 2.0314999e-08 3.2665153e-08 1.3708487e-09 2.6908994e-08 -380.35449 0 Loop time of 1.21929 on 1 procs for 689 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.353994525 -380.354490664 -380.354490664 Force two-norm initial, final = 0.500241 3.79709e-11 Force max component initial, final = 0.373336 2.85416e-11 Final line search alpha, max atom move = 1 2.85416e-11 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0822 | 1.0822 | 1.0822 | 0.0 | 88.76 Neigh | 0.027509 | 0.027509 | 0.027509 | 0.0 | 2.26 Comm | 0.027662 | 0.027662 | 0.027662 | 0.0 | 2.27 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.06 Other | | 0.08103 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 Neighbor list builds = 36 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 : 168775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168775 -380.32554 -380.32554 2.1800731 -236.43698 54.296533 188.68067 -380.32554 0 168800 -380.32567 -380.32567 14.499552 29.189871 -18.665707 32.974492 -380.32567 0 168900 -380.32569 -380.32569 0.73188314 0.72892946 0.68912934 0.77759061 -380.32569 0 169000 -380.32569 -380.32569 0.26110297 0.42977479 0.22118934 0.13234478 -380.32569 0 169100 -380.32569 -380.32569 0.34911458 1.1174461 -0.22648728 0.15638495 -380.32569 0 169200 -380.32569 -380.32569 -0.0041599634 0.19831223 0.15911571 -0.36990783 -380.32569 0 169300 -380.32569 -380.32569 0.0049804965 0.0022608687 0.0033379542 0.0093426665 -380.32569 0 169400 -380.32569 -380.32569 -0.0021689375 -0.0020812119 -0.0023394479 -0.0020861527 -380.32569 0 169500 -380.32569 -380.32569 1.9580553e-06 7.8565414e-05 5.4984543e-05 -0.00012767579 -380.32569 0 169596 -380.32569 -380.32569 -9.797958e-09 -9.826026e-09 -1.2991795e-08 -6.5760532e-09 -380.32569 0 Loop time of 1.52344 on 1 procs for 821 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.325543759 -380.325692285 -380.325692285 Force two-norm initial, final = 0.270285 2.18893e-11 Force max component initial, final = 0.206535 1.13485e-11 Final line search alpha, max atom move = 1 1.13485e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3548 | 1.3548 | 1.3548 | 0.0 | 88.93 Neigh | 0.026658 | 0.026658 | 0.026658 | 0.0 | 1.75 Comm | 0.035398 | 0.035398 | 0.035398 | 0.0 | 2.32 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.00093293 | 0.00093293 | 0.00093293 | 0.0 | 0.06 Other | | 0.1055 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 169596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169596 -380.32241 -380.32241 -23.62464 -11.136476 -41.278097 -18.459346 -380.32241 0 169600 -380.32243 -380.32243 52.001778 21.764828 34.45505 99.785456 -380.32243 0 169700 -380.32244 -380.32244 -0.46273509 -3.3396297 -1.5557839 3.5072083 -380.32244 0 169800 -380.32244 -380.32244 3.8080336 4.1370565 5.8230815 1.4639629 -380.32244 0 169900 -380.32244 -380.32244 2.7943876 3.3381247 3.2533495 1.7916886 -380.32244 0 170000 -380.32244 -380.32244 -0.36892241 -0.22651498 -0.36381223 -0.51644001 -380.32244 0 170100 -380.32244 -380.32244 -0.0038131043 0.00072989178 -0.014512051 0.002342846 -380.32244 0 170200 -380.32244 -380.32244 -6.1516895e-05 -0.00016645207 9.6376945e-05 -0.00011447556 -380.32244 0 170300 -380.32244 -380.32244 -2.5707952e-07 9.2616449e-07 -4.5296088e-06 2.8322058e-06 -380.32244 0 170334 -380.32244 -380.32244 2.1492967e-06 2.7193973e-06 1.7781387e-06 1.9503541e-06 -380.32244 0 Loop time of 1.6762 on 1 procs for 738 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 = -380.322406875 -380.32244371 -380.32244371 Force two-norm initial, final = 0.0443581 3.4548e-09 Force max component initial, final = 0.0360582 2.37547e-09 Final line search alpha, max atom move = 1 2.37547e-09 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4866 | 1.4866 | 1.4866 | 0.0 | 88.69 Neigh | 0.04224 | 0.04224 | 0.04224 | 0.0 | 2.52 Comm | 0.036155 | 0.036155 | 0.036155 | 0.0 | 2.16 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00096655 | 0.00096655 | 0.00096655 | 0.0 | 0.06 Other | | 0.11 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 Neighbor list builds = 48 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 170334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170334 -380.34402 -380.34402 -60.107605 200.3604 -138.23899 -242.44423 -380.34402 0 170400 -380.3443 -380.3443 2.1618931 2.4189179 -2.3970512 6.4638126 -380.3443 0 170500 -380.3443 -380.3443 -2.8989233 -7.1523109 0.2185108 -1.7629699 -380.3443 0 170600 -380.3443 -380.3443 -0.02032488 -0.10615382 0.043003011 0.0021761707 -380.3443 0 170700 -380.3443 -380.3443 -0.0049934195 0.0050920926 -0.016312629 -0.0037597217 -380.3443 0 170800 -380.3443 -380.3443 -2.1370952e-05 1.6297185e-07 -5.299857e-05 -1.1277259e-05 -380.3443 0 170900 -380.3443 -380.3443 2.2804442e-08 1.8911096e-08 1.7011584e-08 3.2490645e-08 -380.3443 0 170955 -380.3443 -380.3443 -5.0835747e-09 -2.8299628e-09 -2.3384467e-09 -1.0082315e-08 -380.3443 0 Loop time of 1.29147 on 1 procs for 621 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.344018367 -380.344301934 -380.344301934 Force two-norm initial, final = 0.30422 9.55787e-12 Force max component initial, final = 0.211781 8.80778e-12 Final line search alpha, max atom move = 1 8.80778e-12 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1383 | 1.1383 | 1.1383 | 0.0 | 88.14 Neigh | 0.02887 | 0.02887 | 0.02887 | 0.0 | 2.24 Comm | 0.029814 | 0.029814 | 0.029814 | 0.0 | 2.31 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 0.06 Other | | 0.0935 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 170955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170955 -380.38559 -380.38559 -115.85079 329.29565 -232.13019 -444.71782 -380.38559 0 171000 -380.38633 -380.38633 -34.724165 -37.618071 -36.29525 -30.259173 -380.38633 0 171100 -380.38638 -380.38638 -5.5325917 -4.3095418 -4.651409 -7.6368244 -380.38638 0 171200 -380.38638 -380.38638 -0.015657811 -0.42246559 -0.29826816 0.67376032 -380.38638 0 171300 -380.38638 -380.38638 -0.036299559 0.049556496 0.026849214 -0.18530439 -380.38638 0 171400 -380.38638 -380.38638 -0.0055940375 0.0028255002 -0.027008669 0.0074010566 -380.38638 0 171500 -380.38638 -380.38638 -2.7707893e-05 -0.00015200935 0.00033640354 -0.00026751788 -380.38638 0 171600 -380.38638 -380.38638 -2.0844004e-07 -2.0144259e-07 -3.5575513e-07 -6.8122403e-08 -380.38638 0 171694 -380.38638 -380.38638 -1.0432608e-08 -1.9621466e-08 -3.4581389e-09 -8.2182187e-09 -380.38638 0 Loop time of 1.60851 on 1 procs for 739 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.385593271 -380.38638119 -380.38638119 Force two-norm initial, final = 0.530649 1.96906e-11 Force max component initial, final = 0.388448 1.7133e-11 Final line search alpha, max atom move = 1 1.7133e-11 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3817 | 1.3817 | 1.3817 | 0.0 | 85.90 Neigh | 0.073032 | 0.073032 | 0.073032 | 0.0 | 4.54 Comm | 0.039078 | 0.039078 | 0.039078 | 0.0 | 2.43 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00094295 | 0.00094295 | 0.00094295 | 0.0 | 0.06 Other | | 0.1135 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 171694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171694 -380.44112 -380.44112 -236.21041 238.53811 -331.06611 -616.10323 -380.44112 0 171700 -380.44197 -380.44197 255.31001 353.64122 136.41809 275.87071 -380.44197 0 171800 -380.44249 -380.44249 -4.5589986 -4.7340864 -12.833241 3.8903314 -380.44249 0 171900 -380.4425 -380.4425 -0.056960298 0.51945956 0.72488916 -1.4152296 -380.4425 0 172000 -380.4425 -380.4425 -3.9929068 -5.685732 -4.7687773 -1.524211 -380.4425 0 172100 -380.4425 -380.4425 -0.36613742 -0.44102642 -0.11888709 -0.53849876 -380.4425 0 172200 -380.4425 -380.4425 0.36365012 0.49075431 0.040206125 0.55998993 -380.4425 0 172279 -380.4425 -380.4425 -0.013901643 0.01193841 -0.050524495 -0.0031188448 -380.4425 0 Loop time of 1.25038 on 1 procs for 585 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.441123168 -380.442504638 -380.442504638 Force two-norm initial, final = 0.65549 5.88651e-05 Force max component initial, final = 0.538091 4.41234e-05 Final line search alpha, max atom move = 1 4.41234e-05 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0485 | 1.0485 | 1.0485 | 0.0 | 83.86 Neigh | 0.084667 | 0.084667 | 0.084667 | 0.0 | 6.77 Comm | 0.031438 | 0.031438 | 0.031438 | 0.0 | 2.51 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.01 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.06 Other | | 0.08481 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35962 ave 35962 max 35962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35962 Ave neighs/atom = 310.017 Neighbor list builds = 106 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 172279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172279 -380.50536 -380.50536 -353.18469 56.254971 -427.46147 -688.34756 -380.50536 0 172300 -380.50672 -380.50672 -104.04798 -109.86495 -129.83807 -72.440928 -380.50672 0 172400 -380.50691 -380.50691 -2.3475701 1.2493414 4.6874913 -12.979543 -380.50691 0 172500 -380.50692 -380.50692 2.6237872 1.3773646 0.90352022 5.5904767 -380.50692 0 172600 -380.50692 -380.50692 0.061985761 0.58217617 0.57295091 -0.96916979 -380.50692 0 172700 -380.50692 -380.50692 -0.019360883 0.031683461 -0.040931227 -0.048834884 -380.50692 0 172755 -380.50692 -380.50692 0.057551672 0.030527774 -0.039651947 0.18177919 -380.50692 0 Loop time of 1.0944 on 1 procs for 476 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 = -380.505360988 -380.506915999 -380.506915999 Force two-norm initial, final = 0.720656 0.000174418 Force max component initial, final = 0.601074 0.000158735 Final line search alpha, max atom move = 1 0.000158735 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88708 | 0.88708 | 0.88708 | 0.0 | 81.06 Neigh | 0.10626 | 0.10626 | 0.10626 | 0.0 | 9.71 Comm | 0.028608 | 0.028608 | 0.028608 | 0.0 | 2.61 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.000633 | 0.000633 | 0.000633 | 0.0 | 0.06 Other | | 0.07169 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 Neighbor list builds = 128 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 : 172755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172755 -380.56959 -380.56959 -348.52321 20.380416 -493.78257 -572.16747 -380.56959 0 172800 -380.57047 -380.57047 10.398184 18.809932 -19.024874 31.409495 -380.57047 0 172900 -380.57053 -380.57053 -10.436813 -8.4176388 -14.816989 -8.075812 -380.57053 0 173000 -380.57053 -380.57053 7.5536689 8.6831688 4.1141387 9.8636993 -380.57053 0 173100 -380.57053 -380.57053 0.27862122 0.27762222 0.092795528 0.4654459 -380.57053 0 173200 -380.57053 -380.57053 0.02173219 -0.0039006436 0.030551151 0.038546062 -380.57053 0 173300 -380.57053 -380.57053 -0.0017156333 0.0015430218 -0.0036694955 -0.0030204262 -380.57053 0 173400 -380.57053 -380.57053 1.9499075e-05 9.2201606e-06 1.5197147e-05 3.4079916e-05 -380.57053 0 173500 -380.57053 -380.57053 3.3425798e-06 4.9723302e-06 1.6364143e-06 3.4189949e-06 -380.57053 0 173600 -380.57053 -380.57053 -5.1633217e-09 -1.1120131e-08 -6.2764897e-09 1.9066558e-09 -380.57053 0 173647 -380.57053 -380.57053 -1.8218741e-10 6.0800099e-10 -3.9240818e-10 -7.6215505e-10 -380.57053 0 Loop time of 1.95703 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 = -380.569591633 -380.570534086 -380.570534086 Force two-norm initial, final = 0.667586 1.6655e-12 Force max component initial, final = 0.4995 6.65328e-13 Final line search alpha, max atom move = 1 6.65328e-13 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6708 | 1.6708 | 1.6708 | 0.0 | 85.37 Neigh | 0.10168 | 0.10168 | 0.10168 | 0.0 | 5.20 Comm | 0.047541 | 0.047541 | 0.047541 | 0.0 | 2.43 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Modify | 0.0011549 | 0.0011549 | 0.0011549 | 0.0 | 0.06 Other | | 0.1356 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 Neighbor list builds = 118 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 173647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173647 -380.62063 -380.62063 -218.00656 194.50645 -499.80086 -348.72527 -380.62063 0 173700 -380.62097 -380.62097 -0.4704507 -3.1066144 2.8583328 -1.1630704 -380.62097 0 173800 -380.62099 -380.62099 -1.4345707 -0.64207912 0.87457908 -4.5362119 -380.62099 0 173900 -380.62099 -380.62099 1.8593329 1.6023463 2.3175664 1.658086 -380.62099 0 174000 -380.62099 -380.62099 -0.17974792 -0.42905289 -0.25759092 0.14740005 -380.62099 0 174100 -380.62099 -380.62099 -0.048131637 -0.070672031 -0.026179274 -0.047543607 -380.62099 0 174200 -380.62099 -380.62099 -0.025776332 -0.028831977 -0.020070972 -0.028426048 -380.62099 0 174217 -380.62099 -380.62099 0.011657479 0.017154217 0.026867697 -0.0090494776 -380.62099 0 Loop time of 1.20063 on 1 procs for 570 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.620628928 -380.620987258 -380.620987258 Force two-norm initial, final = 0.560804 3.25117e-05 Force max component initial, final = 0.436226 2.34536e-05 Final line search alpha, max atom move = 1 2.34536e-05 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0488 | 1.0488 | 1.0488 | 0.0 | 87.35 Neigh | 0.037831 | 0.037831 | 0.037831 | 0.0 | 3.15 Comm | 0.028151 | 0.028151 | 0.028151 | 0.0 | 2.34 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.06 Other | | 0.08495 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174217 -380.64861 -380.64861 -62.86675 412.65621 -462.11736 -139.13909 -380.64861 0 174300 -380.64879 -380.64879 3.0282066 1.1779516 3.6654518 4.2412166 -380.64879 0 174400 -380.64879 -380.64879 0.15257712 -1.0511936 1.6058971 -0.096972139 -380.64879 0 174500 -380.64879 -380.64879 0.0050998457 0.022059964 0.038102624 -0.044863052 -380.64879 0 174600 -380.64879 -380.64879 0.0055956513 0.080866638 -0.042253667 -0.021826017 -380.64879 0 174700 -380.64879 -380.64879 -0.00038606113 -0.0001806018 -0.00072384384 -0.00025373777 -380.64879 0 174716 -380.64879 -380.64879 -0.00026785811 -0.00051398773 -0.0003033097 1.3723111e-05 -380.64879 0 Loop time of 1.01287 on 1 procs for 499 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.648606032 -380.648790463 -380.648790463 Force two-norm initial, final = 0.554507 5.81654e-07 Force max component initial, final = 0.403281 4.48373e-07 Final line search alpha, max atom move = 1 4.48373e-07 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90346 | 0.90346 | 0.90346 | 0.0 | 89.20 Neigh | 0.014665 | 0.014665 | 0.014665 | 0.0 | 1.45 Comm | 0.022699 | 0.022699 | 0.022699 | 0.0 | 2.24 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00064898 | 0.00064898 | 0.00064898 | 0.0 | 0.06 Other | | 0.07122 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 174716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174716 -380.64938 -380.64938 86.093024 592.76821 -399.78272 65.293579 -380.64938 0 174800 -380.64958 -380.64958 0.98226084 -1.5342712 3.8677258 0.61332791 -380.64958 0 174900 -380.64958 -380.64958 0.53990069 0.73596009 -0.071055517 0.9547975 -380.64958 0 175000 -380.64958 -380.64958 0.98335736 1.8686695 -0.15816271 1.2395653 -380.64958 0 175100 -380.64958 -380.64958 0.14004891 0.50845553 -0.043039407 -0.045269394 -380.64958 0 175200 -380.64958 -380.64958 -0.033843809 0.055166565 -0.16121144 0.0045134447 -380.64958 0 175268 -380.64958 -380.64958 0.023398835 0.023214431 0.030607214 0.016374861 -380.64958 0 Loop time of 1.16036 on 1 procs for 552 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.649375889 -380.649576417 -380.649576417 Force two-norm initial, final = 0.626762 3.80115e-05 Force max component initial, final = 0.517276 2.67203e-05 Final line search alpha, max atom move = 1 2.67203e-05 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0485 | 1.0485 | 1.0485 | 0.0 | 90.36 Neigh | 0.0012472 | 0.0012472 | 0.0012472 | 0.0 | 0.11 Comm | 0.025528 | 0.025528 | 0.025528 | 0.0 | 2.20 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 0.06 Other | | 0.08424 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 175268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175268 -380.62197 -380.62197 201.98515 673.63755 -328.72435 261.04224 -380.62197 0 175300 -380.6223 -380.6223 4.3462001 2.1136714 2.2719807 8.652948 -380.6223 0 175400 -380.62232 -380.62232 -0.16895801 -4.26736 1.3953404 2.3651456 -380.62232 0 175500 -380.62232 -380.62232 -4.0599864 -2.612081 -5.8814012 -3.686477 -380.62232 0 175600 -380.62232 -380.62232 1.8437163 1.601954 2.0164919 1.9127029 -380.62232 0 175700 -380.62232 -380.62232 0.10105482 0.075866272 0.14039264 0.08690556 -380.62232 0 175800 -380.62232 -380.62232 0.0029538487 0.0027820764 0.0036570003 0.0024224694 -380.62232 0 175900 -380.62232 -380.62232 4.9516403e-05 5.7971369e-05 6.053659e-05 3.0041248e-05 -380.62232 0 176000 -380.62232 -380.62232 8.0258695e-08 7.1028861e-08 9.1667465e-08 7.8079759e-08 -380.62232 0 176085 -380.62232 -380.62232 1.2555738e-09 1.4829537e-09 -2.1510704e-09 4.434838e-09 -380.62232 0 Loop time of 1.72661 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 = -380.621966105 -380.622319564 -380.622319564 Force two-norm initial, final = 0.693883 8.57502e-12 Force max component initial, final = 0.587879 3.87052e-12 Final line search alpha, max atom move = 1 3.87052e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5242 | 1.5242 | 1.5242 | 0.0 | 88.28 Neigh | 0.04086 | 0.04086 | 0.04086 | 0.0 | 2.37 Comm | 0.038984 | 0.038984 | 0.038984 | 0.0 | 2.26 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.0010369 | 0.0010369 | 0.0010369 | 0.0 | 0.06 Other | | 0.1213 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176085 -380.56697 -380.56697 256.07153 614.41221 -268.73587 422.53826 -380.56697 0 176100 -380.56751 -380.56751 -12.423825 90.843211 10.968402 -139.08309 -380.56751 0 176200 -380.56759 -380.56759 3.2857284 3.7767908 3.1029246 2.9774698 -380.56759 0 176300 -380.56759 -380.56759 0.30085892 -0.13472957 0.12911598 0.90819035 -380.56759 0 176361 -380.56759 -380.56759 0.10573716 0.10700877 0.087187305 0.1230154 -380.56759 0 Loop time of 0.616311 on 1 procs for 276 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.5669661 -380.567590914 -380.567590914 Force two-norm initial, final = 0.695109 0.000201308 Force max component initial, final = 0.536267 0.000107373 Final line search alpha, max atom move = 1 0.000107373 Iterations, force evaluations = 276 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51991 | 0.51991 | 0.51991 | 0.0 | 84.36 Neigh | 0.040356 | 0.040356 | 0.040356 | 0.0 | 6.55 Comm | 0.014824 | 0.014824 | 0.014824 | 0.0 | 2.41 Output | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.01 Modify | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.06 Other | | 0.04077 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 176361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176361 -380.48559 -380.48559 233.22542 419.98367 -246.0551 525.74768 -380.48559 0 176400 -380.48645 -380.48645 26.879401 57.911816 -1.016508 23.742895 -380.48645 0 176500 -380.4865 -380.4865 -0.85304446 -1.0862299 -0.88267124 -0.59023223 -380.4865 0 176600 -380.4865 -380.4865 0.37396083 0.79075003 -0.18077955 0.51191202 -380.4865 0 176700 -380.4865 -380.4865 0.31831462 0.29419213 0.27605738 0.38469435 -380.4865 0 176800 -380.4865 -380.4865 -0.00032239561 -0.0046540041 -0.00080219832 0.0044890156 -380.4865 0 176900 -380.4865 -380.4865 0.00021310264 -9.8227869e-05 0.00081523106 -7.7695285e-05 -380.4865 0 177000 -380.4865 -380.4865 -4.9368715e-05 -7.224366e-05 -3.0818476e-05 -4.5044009e-05 -380.4865 0 177100 -380.4865 -380.4865 -2.7506368e-09 -8.9215533e-08 1.2452006e-07 -4.3556436e-08 -380.4865 0 177200 -380.4865 -380.4865 1.1162259e-08 1.3731935e-08 1.5721139e-08 4.0337039e-09 -380.4865 0 177236 -380.4865 -380.4865 -2.9263679e-10 4.0080584e-09 -1.2753258e-09 -3.6106429e-09 -380.4865 0 Loop time of 1.88732 on 1 procs for 875 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.485586346 -380.486495957 -380.486495957 Force two-norm initial, final = 0.631678 5.23198e-12 Force max component initial, final = 0.458962 3.4988e-12 Final line search alpha, max atom move = 1 3.4988e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6582 | 1.6582 | 1.6582 | 0.0 | 87.86 Neigh | 0.052341 | 0.052341 | 0.052341 | 0.0 | 2.77 Comm | 0.043029 | 0.043029 | 0.043029 | 0.0 | 2.28 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.0011024 | 0.0011024 | 0.0011024 | 0.0 | 0.06 Other | | 0.1324 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5913 ave 5913 max 5913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177236 -380.37904 -380.37904 163.83203 159.55861 -241.38715 573.32461 -380.37904 0 177300 -380.38013 -380.38013 -11.829791 -32.50841 -19.514445 16.533482 -380.38013 0 177400 -380.38017 -380.38017 0.26735881 1.4729997 0.33792865 -1.008852 -380.38017 0 177500 -380.38017 -380.38017 -0.20550582 -1.0627735 -0.54805226 0.99430835 -380.38017 0 177600 -380.38017 -380.38017 -0.01138802 -0.062199712 -0.0022980283 0.03033368 -380.38017 0 177700 -380.38017 -380.38017 -0.040567906 -0.01092877 -0.047647193 -0.063127756 -380.38017 0 177800 -380.38017 -380.38017 -0.00038837113 0.0017136616 -0.00061861489 -0.0022601602 -380.38017 0 177900 -380.38017 -380.38017 -4.097633e-05 -9.68238e-05 -4.1367691e-05 1.5262503e-05 -380.38017 0 178000 -380.38017 -380.38017 -1.0513984e-08 1.2252192e-08 -7.2677599e-08 2.8883454e-08 -380.38017 0 178100 -380.38017 -380.38017 9.6111993e-09 9.4523594e-09 1.1338976e-08 8.0422626e-09 -380.38017 0 178137 -380.38017 -380.38017 -6.1043254e-10 -2.4986743e-10 6.8647413e-10 -2.2679043e-09 -380.38017 0 Loop time of 1.92631 on 1 procs for 901 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 = -380.379039731 -380.380174746 -380.380174746 Force two-norm initial, final = 0.56996 2.62427e-12 Force max component initial, final = 0.500584 1.97987e-12 Final line search alpha, max atom move = 1 1.97987e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6764 | 1.6764 | 1.6764 | 0.0 | 87.03 Neigh | 0.071192 | 0.071192 | 0.071192 | 0.0 | 3.70 Comm | 0.044731 | 0.044731 | 0.044731 | 0.0 | 2.32 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.01 Modify | 0.0011404 | 0.0011404 | 0.0011404 | 0.0 | 0.06 Other | | 0.1326 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 178137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178137 -380.25026 -380.25026 110.2959 -70.378531 -206.12268 607.38889 -380.25026 0 178200 -380.25173 -380.25173 -1.097768 4.829247 0.70154787 -8.8240988 -380.25173 0 178300 -380.25176 -380.25176 0.25259444 0.54526904 0.050060689 0.16245359 -380.25176 0 178400 -380.25176 -380.25176 0.02547047 -0.023824719 0.058175925 0.042060204 -380.25176 0 178500 -380.25176 -380.25176 8.8522864e-05 -0.0017881539 -0.008253845 0.010307567 -380.25176 0 178600 -380.25176 -380.25176 1.6851078e-05 1.669902e-05 1.3220498e-05 2.0633716e-05 -380.25176 0 178700 -380.25176 -380.25176 2.2205752e-08 1.1244753e-08 5.3596487e-09 5.0012855e-08 -380.25176 0 178800 -380.25176 -380.25176 1.2472127e-08 1.9974518e-08 7.7589696e-10 1.6665966e-08 -380.25176 0 178825 -380.25176 -380.25176 5.8558202e-10 -2.9135447e-09 3.131786e-09 1.5385048e-09 -380.25176 0 Loop time of 1.37805 on 1 procs for 688 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.250259024 -380.251756474 -380.251756474 Force two-norm initial, final = 0.576285 4.51212e-12 Force max component initial, final = 0.5304 2.73548e-12 Final line search alpha, max atom move = 1 2.73548e-12 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1869 | 1.1869 | 1.1869 | 0.0 | 86.13 Neigh | 0.067633 | 0.067633 | 0.067633 | 0.0 | 4.91 Comm | 0.031436 | 0.031436 | 0.031436 | 0.0 | 2.28 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.01 Modify | 0.00081253 | 0.00081253 | 0.00081253 | 0.0 | 0.06 Other | | 0.09107 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 Neighbor list builds = 59 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178825 -380.10451 -380.10451 58.483958 -274.88698 -181.11282 631.45167 -380.10451 0 178900 -380.10658 -380.10658 -4.6225001 20.981739 -56.93799 22.088751 -380.10658 0 179000 -380.10662 -380.10662 -0.73950587 -2.7707205 2.1740927 -1.6218898 -380.10662 0 179100 -380.10662 -380.10662 0.49376702 0.45368509 0.5798645 0.44775148 -380.10662 0 179200 -380.10662 -380.10662 -0.017416525 0.0019726412 0.01876145 -0.072983665 -380.10662 0 179300 -380.10662 -380.10662 -0.020440913 -0.020680676 -0.02124603 -0.019396033 -380.10662 0 179400 -380.10662 -380.10662 0.0019444257 0.0027226225 0.0009571698 0.0021534847 -380.10662 0 179500 -380.10662 -380.10662 -0.0020284271 -0.0025753295 0.00029435672 -0.0038043085 -380.10662 0 179600 -380.10662 -380.10662 -2.5866268e-07 8.0059112e-07 -9.0198539e-07 -6.7459377e-07 -380.10662 0 179700 -380.10662 -380.10662 -2.4317117e-09 -8.6957937e-09 -1.4118693e-08 1.5519351e-08 -380.10662 0 179752 -380.10662 -380.10662 2.2714286e-09 6.0695708e-09 4.8902527e-09 -4.1455378e-09 -380.10662 0 Loop time of 1.83421 on 1 procs for 927 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.104509845 -380.106623095 -380.106623095 Force two-norm initial, final = 0.638717 8.67763e-12 Force max component initial, final = 0.55148 5.30275e-12 Final line search alpha, max atom move = 1 5.30275e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6053 | 1.6053 | 1.6053 | 0.0 | 87.52 Neigh | 0.062012 | 0.062012 | 0.062012 | 0.0 | 3.38 Comm | 0.042551 | 0.042551 | 0.042551 | 0.0 | 2.32 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.0010958 | 0.0010958 | 0.0010958 | 0.0 | 0.06 Other | | 0.1231 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 179752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179752 -379.94804 -379.94804 10.013641 -432.86262 -175.002 637.90555 -379.94804 0 179800 -379.95078 -379.95078 56.077021 34.146756 91.388778 42.695528 -379.95078 0 179900 -379.95091 -379.95091 -1.2561597 -4.1231785 -4.7238907 5.0785903 -379.95091 0 180000 -379.95092 -379.95092 4.830502 4.7861787 3.9600258 5.7453014 -379.95092 0 180100 -379.95092 -379.95092 0.81931963 2.3849796 2.0481954 -1.9752161 -379.95092 0 180200 -379.95092 -379.95092 -0.039660695 -0.31894092 -0.0073104372 0.20726928 -379.95092 0 180300 -379.95092 -379.95092 -0.00077567911 -0.002562581 0.0020655352 -0.0018299915 -379.95092 0 180400 -379.95092 -379.95092 -0.00025837805 -0.00014999617 -0.00029784893 -0.00032728904 -379.95092 0 180445 -379.95092 -379.95092 1.3209792e-06 -9.4299285e-08 5.8539258e-06 -1.7966889e-06 -379.95092 0 Loop time of 1.39188 on 1 procs for 693 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.948042284 -379.950917842 -379.950917842 Force two-norm initial, final = 0.711164 7.66051e-09 Force max component initial, final = 0.557181 5.1137e-09 Final line search alpha, max atom move = 1 5.1137e-09 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.176 | 1.176 | 1.176 | 0.0 | 84.49 Neigh | 0.091486 | 0.091486 | 0.091486 | 0.0 | 6.57 Comm | 0.033582 | 0.033582 | 0.033582 | 0.0 | 2.41 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 0.06 Other | | 0.08979 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 Neighbor list builds = 120 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180445 -379.78844 -379.78844 21.192717 -436.60763 -129.55497 629.74075 -379.78844 0 180500 -379.79192 -379.79192 -0.23145274 3.1557902 -1.8018446 -2.0483039 -379.79192 0 180600 -379.792 -379.792 1.6024726 0.28806661 2.238681 2.2806703 -379.792 0 180700 -379.792 -379.792 -0.35692474 0.12965467 0.64397489 -1.8444038 -379.792 0 180800 -379.792 -379.792 0.11540283 1.0822236 0.50360126 -1.2396163 -379.792 0 180900 -379.792 -379.792 -0.028319496 -0.10934873 0.10957618 -0.08518594 -379.792 0 181000 -379.792 -379.792 -0.004310971 -0.0046074668 -0.0026034426 -0.0057220037 -379.792 0 181100 -379.792 -379.792 -1.5491508e-05 -2.2586758e-05 4.4773815e-05 -6.8661581e-05 -379.792 0 181200 -379.792 -379.792 -1.9927326e-08 1.2282384e-06 -1.1233945e-06 -1.6462581e-07 -379.792 0 181300 -379.792 -379.792 -7.3613939e-09 2.6843859e-09 -1.84341e-08 -6.3344673e-09 -379.792 0 181304 -379.792 -379.792 -6.6216702e-11 3.3550259e-09 -8.4392396e-10 -2.709752e-09 -379.792 0 Loop time of 1.70906 on 1 procs for 859 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.788436288 -379.791998793 -379.791998793 Force two-norm initial, final = 0.704808 4.72731e-12 Force max component initial, final = 0.550121 2.93239e-12 Final line search alpha, max atom move = 1 2.93239e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4938 | 1.4938 | 1.4938 | 0.0 | 87.40 Neigh | 0.059471 | 0.059471 | 0.059471 | 0.0 | 3.48 Comm | 0.039365 | 0.039365 | 0.039365 | 0.0 | 2.30 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.0010276 | 0.0010276 | 0.0010276 | 0.0 | 0.06 Other | | 0.1152 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 181304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181304 -379.63443 -379.63443 70.067019 -344.12075 -64.049373 618.37118 -379.63443 0 181400 -379.63845 -379.63845 2.6610186 -4.2922418 2.632533 9.6427646 -379.63845 0 181500 -379.63848 -379.63848 0.006899766 0.82907612 0.65786965 -1.4662465 -379.63848 0 181600 -379.63848 -379.63848 -1.5616721 -2.4455118 -1.5619255 -0.67757903 -379.63848 0 181700 -379.63848 -379.63848 -0.1004661 -0.076744577 -0.1068642 -0.11778954 -379.63848 0 181800 -379.63848 -379.63848 -0.02551633 -0.0089962036 -0.03129347 -0.036259316 -379.63848 0 181900 -379.63848 -379.63848 -0.00018452769 -0.0002559398 -0.0001026732 -0.00019497006 -379.63848 0 182000 -379.63848 -379.63848 -1.2458078e-06 -1.5874866e-06 7.7699942e-07 -2.9269362e-06 -379.63848 0 182100 -379.63848 -379.63848 1.5403639e-08 5.577491e-09 1.9161175e-08 2.1472252e-08 -379.63848 0 182200 -379.63848 -379.63848 -1.3656686e-09 3.1692593e-09 -1.2897881e-08 5.6316161e-09 -379.63848 0 182243 -379.63848 -379.63848 -1.446987e-09 -2.9933142e-09 7.78281e-10 -2.1259279e-09 -379.63848 0 Loop time of 2.04205 on 1 procs for 939 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 = -379.634430386 -379.638481623 -379.638481623 Force two-norm initial, final = 0.651835 5.05927e-12 Force max component initial, final = 0.540292 2.61684e-12 Final line search alpha, max atom move = 1 2.61684e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7984 | 1.7984 | 1.7984 | 0.0 | 88.07 Neigh | 0.065702 | 0.065702 | 0.065702 | 0.0 | 3.22 Comm | 0.043441 | 0.043441 | 0.043441 | 0.0 | 2.13 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.01 Modify | 0.0010855 | 0.0010855 | 0.0010855 | 0.0 | 0.05 Other | | 0.1332 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35883 ave 35883 max 35883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35883 Ave neighs/atom = 309.336 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 : 182243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182243 -379.49461 -379.49461 125.95718 -230.59719 -6.791328 615.26007 -379.49461 0 182300 -379.49868 -379.49868 -12.348544 -9.3138317 -31.472967 3.7411674 -379.49868 0 182400 -379.4989 -379.4989 0.10464907 -4.5607323 2.9785639 1.8961156 -379.4989 0 182500 -379.49891 -379.49891 -1.1469048 -0.87849022 -2.2972081 -0.26501618 -379.49891 0 182600 -379.49891 -379.49891 -1.4173314 -1.5205406 -0.65134322 -2.0801103 -379.49891 0 182700 -379.49891 -379.49891 -0.12383735 -0.10953569 -0.19665145 -0.06532491 -379.49891 0 182800 -379.49891 -379.49891 0.40422768 0.47412331 0.092021939 0.64653779 -379.49891 0 182900 -379.49891 -379.49891 0.0010490485 0.05375555 0.011070544 -0.061678948 -379.49891 0 183000 -379.49891 -379.49891 0.1617393 0.15734287 0.15336542 0.17450959 -379.49891 0 183100 -379.49891 -379.49891 -0.0023231756 -0.0027392632 -0.0026697027 -0.0015605609 -379.49891 0 183200 -379.49891 -379.49891 -6.9151998e-07 1.004739e-05 4.6342201e-06 -1.675617e-05 -379.49891 0 183293 -379.49891 -379.49891 -2.3025441e-07 -1.4461421e-07 -3.1401654e-07 -2.3213248e-07 -379.49891 0 Loop time of 2.09913 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 = -379.494614475 -379.498905408 -379.498905408 Force two-norm initial, final = 0.606718 4.06135e-10 Force max component initial, final = 0.537727 2.7452e-10 Final line search alpha, max atom move = 1 2.7452e-10 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8397 | 1.8397 | 1.8397 | 0.0 | 87.64 Neigh | 0.067388 | 0.067388 | 0.067388 | 0.0 | 3.21 Comm | 0.048528 | 0.048528 | 0.048528 | 0.0 | 2.31 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.0011632 | 0.0011632 | 0.0011632 | 0.0 | 0.06 Other | | 0.1422 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35875 ave 35875 max 35875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35875 Ave neighs/atom = 309.267 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 : 183293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183293 -379.37655 -379.37655 168.53379 -146.80713 29.340071 623.06841 -379.37655 0 183300 -379.379 -379.379 -28.920466 -43.009871 -40.84343 -2.9080967 -379.379 0 183400 -379.38079 -379.38079 -15.706342 -21.709023 -5.166851 -20.243153 -379.38079 0 183500 -379.38081 -379.38081 6.4099583 2.7654841 10.110408 6.353983 -379.38081 0 183600 -379.38081 -379.38081 0.073394666 -0.57791459 1.47968 -0.68158139 -379.38081 0 183700 -379.38081 -379.38081 -0.030313557 -0.11902401 -0.025447349 0.053530692 -379.38081 0 183800 -379.38081 -379.38081 -0.0033911188 -0.012039238 0.0026141366 -0.00074825456 -379.38081 0 183900 -379.38081 -379.38081 -0.023062496 0.0094216697 -0.094433192 0.015824035 -379.38081 0 184000 -379.38081 -379.38081 0.00073181071 0.00087123676 -0.00075831211 0.0020825075 -379.38081 0 184100 -379.38081 -379.38081 -4.8412086e-06 -0.00011107384 9.5967336e-05 5.8287667e-07 -379.38081 0 184200 -379.38081 -379.38081 -4.8949033e-07 -1.9100886e-07 -7.3191009e-07 -5.4555204e-07 -379.38081 0 184273 -379.38081 -379.38081 3.1124789e-08 -4.869754e-08 -6.8993914e-09 1.489713e-07 -379.38081 0 Loop time of 2.03554 on 1 procs for 980 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 = -379.37655458 -379.38080974 -379.38080974 Force two-norm initial, final = 0.588494 1.40528e-10 Force max component initial, final = 0.544762 1.30243e-10 Final line search alpha, max atom move = 1 1.30243e-10 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.774 | 1.774 | 1.774 | 0.0 | 87.15 Neigh | 0.07545 | 0.07545 | 0.07545 | 0.0 | 3.71 Comm | 0.043389 | 0.043389 | 0.043389 | 0.0 | 2.13 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.01 Modify | 0.0011353 | 0.0011353 | 0.0011353 | 0.0 | 0.06 Other | | 0.1413 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35879 ave 35879 max 35879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35879 Ave neighs/atom = 309.302 Neighbor list builds = 101 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 : 184273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184273 -379.28546 -379.28546 170.49407 -146.7189 41.701549 616.49955 -379.28546 0 184300 -379.2883 -379.2883 -127.88533 -278.65223 -269.98727 164.9835 -379.2883 0 184400 -379.2891 -379.2891 -76.602498 -45.616804 -114.61534 -69.575351 -379.2891 0 184500 -379.28913 -379.28913 2.5370646 2.5797908 3.6726001 1.3588029 -379.28913 0 184600 -379.28913 -379.28913 -0.22661624 -0.28689116 -0.45105819 0.058100626 -379.28913 0 184700 -379.28913 -379.28913 -0.017719987 -0.022136995 -0.017178152 -0.013844813 -379.28913 0 184800 -379.28913 -379.28913 -0.011950023 -0.029979806 0.017782499 -0.023652763 -379.28913 0 184900 -379.28913 -379.28913 -0.0020353914 -0.0034161685 -0.00057075331 -0.0021192523 -379.28913 0 185000 -379.28913 -379.28913 -0.0020500132 -0.0039314931 0.00022408628 -0.0024426328 -379.28913 0 185024 -379.28913 -379.28913 -0.00093515775 -0.0029231889 0.00123934 -0.0011216244 -379.28913 0 Loop time of 1.35123 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 = -379.285459435 -379.28912774 -379.28912774 Force two-norm initial, final = 0.575445 2.95481e-06 Force max component initial, final = 0.539274 2.55863e-06 Final line search alpha, max atom move = 1 2.55863e-06 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.158 | 1.158 | 1.158 | 0.0 | 85.70 Neigh | 0.075996 | 0.075996 | 0.075996 | 0.0 | 5.62 Comm | 0.031933 | 0.031933 | 0.031933 | 0.0 | 2.36 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.02 Modify | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.06 Other | | 0.08425 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35832 ave 35832 max 35832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35832 Ave neighs/atom = 308.897 Neighbor list builds = 106 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185024 -379.22094 -379.22094 72.825326 -328.58879 24.036947 523.02782 -379.22094 0 185100 -379.22289 -379.22289 -17.952398 13.157631 8.3539871 -75.368811 -379.22289 0 185200 -379.22305 -379.22305 -1.8432196 -11.412104 -12.905407 18.787852 -379.22305 0 185300 -379.22307 -379.22307 -5.1180991 -4.9502374 -3.9961577 -6.4079022 -379.22307 0 185400 -379.22307 -379.22307 -0.27622763 0.80077671 -0.7452178 -0.88424181 -379.22307 0 185500 -379.22307 -379.22307 -0.62428138 -0.90853856 -0.72535383 -0.23895174 -379.22307 0 185600 -379.22307 -379.22307 -0.028246047 -0.22872472 0.29561693 -0.15163035 -379.22307 0 185700 -379.22307 -379.22307 0.012914753 0.31681805 0.082934316 -0.36100811 -379.22307 0 185800 -379.22307 -379.22307 -0.0081202686 -0.048407401 -0.040617269 0.064663865 -379.22307 0 185900 -379.22307 -379.22307 -5.250583e-06 -3.5402951e-05 6.4245814e-05 -4.4594612e-05 -379.22307 0 186000 -379.22307 -379.22307 -2.6441418e-07 -1.5200742e-07 3.5561177e-07 -9.9684688e-07 -379.22307 0 186100 -379.22307 -379.22307 -1.2327291e-07 -1.3517781e-07 -1.21422e-07 -1.1321891e-07 -379.22307 0 186200 -379.22307 -379.22307 -1.7295562e-08 -4.1061841e-08 -1.9660749e-10 -1.0628239e-08 -379.22307 0 186255 -379.22307 -379.22307 -1.0833781e-08 -3.4859317e-09 -9.3890942e-09 -1.9626317e-08 -379.22307 0 Loop time of 2.31146 on 1 procs for 1231 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.220936859 -379.223069989 -379.223069989 Force two-norm initial, final = 0.550281 1.98455e-11 Force max component initial, final = 0.457734 1.71734e-11 Final line search alpha, max atom move = 1 1.71734e-11 Iterations, force evaluations = 1231 2462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9574 | 1.9574 | 1.9574 | 0.0 | 84.68 Neigh | 0.15102 | 0.15102 | 0.15102 | 0.0 | 6.53 Comm | 0.0558 | 0.0558 | 0.0558 | 0.0 | 2.41 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.01 Modify | 0.001369 | 0.001369 | 0.001369 | 0.0 | 0.06 Other | | 0.1456 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35802 ave 35802 max 35802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35802 Ave neighs/atom = 308.638 Neighbor list builds = 207 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186255 -379.1773 -379.1773 -31.125313 -446.78333 -20.137088 373.54447 -379.1773 0 186300 -379.17807 -379.17807 -69.300611 -51.914303 -65.845411 -90.142121 -379.17807 0 186400 -379.17815 -379.17815 5.025726 9.050418 11.186624 -5.1598646 -379.17815 0 186500 -379.17816 -379.17816 -0.29675573 0.71356481 -0.0043328123 -1.5994992 -379.17816 0 186600 -379.17816 -379.17816 0.10897427 0.10601084 0.090613484 0.13029847 -379.17816 0 186700 -379.17816 -379.17816 -0.0046287384 0.039973313 -0.037185652 -0.016673877 -379.17816 0 186800 -379.17816 -379.17816 -0.00053435531 0.00042072895 -0.0011569543 -0.00086684062 -379.17816 0 186900 -379.17816 -379.17816 -0.00035101654 -0.001408265 0.0006886958 -0.00033348043 -379.17816 0 186950 -379.17816 -379.17816 -1.1952142e-05 0.00014019104 -0.00016790025 -8.1472135e-06 -379.17816 0 Loop time of 1.23155 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 = -379.17729896 -379.17815562 -379.17815562 Force two-norm initial, final = 0.512934 1.97362e-07 Force max component initial, final = 0.391137 1.47e-07 Final line search alpha, max atom move = 1 1.47e-07 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.079 | 1.079 | 1.079 | 0.0 | 87.61 Neigh | 0.043775 | 0.043775 | 0.043775 | 0.0 | 3.55 Comm | 0.02841 | 0.02841 | 0.02841 | 0.0 | 2.31 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.06 Other | | 0.07943 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35802 ave 35802 max 35802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35802 Ave neighs/atom = 308.638 Neighbor list builds = 60 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186950 -379.15331 -379.15331 -31.346547 -291.38837 -36.53738 233.88611 -379.15331 0 187000 -379.15358 -379.15358 -3.076106 -29.968122 37.728398 -16.988593 -379.15358 0 187100 -379.1536 -379.1536 0.78142373 -2.5577157 1.4765293 3.4254576 -379.1536 0 187200 -379.1536 -379.1536 0.58434744 -0.51667245 0.81390452 1.4558102 -379.1536 0 187300 -379.1536 -379.1536 0.37680225 0.21725573 0.3446697 0.56848133 -379.1536 0 187400 -379.1536 -379.1536 -0.038527766 -0.063097236 0.012282619 -0.06476868 -379.1536 0 187500 -379.1536 -379.1536 -0.0022343347 -0.0068086322 0.012755314 -0.012649686 -379.1536 0 187600 -379.1536 -379.1536 -0.00023862015 -0.00031341301 -0.00018471795 -0.00021772947 -379.1536 0 187700 -379.1536 -379.1536 -5.738293e-07 -7.1370622e-07 -3.4179034e-07 -6.6599133e-07 -379.1536 0 187800 -379.1536 -379.1536 7.3115987e-08 6.7551899e-08 1.2858386e-07 2.3212205e-08 -379.1536 0 187813 -379.1536 -379.1536 -1.0916928e-08 4.1507948e-09 -2.7288783e-08 -9.612797e-09 -379.1536 0 Loop time of 1.51876 on 1 procs for 863 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.15331008 -379.153601765 -379.153601765 Force two-norm initial, final = 0.329897 2.56966e-11 Force max component initial, final = 0.255133 2.38945e-11 Final line search alpha, max atom move = 1 2.38945e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.359 | 1.359 | 1.359 | 0.0 | 89.48 Neigh | 0.023069 | 0.023069 | 0.023069 | 0.0 | 1.52 Comm | 0.034027 | 0.034027 | 0.034027 | 0.0 | 2.24 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.0009222 | 0.0009222 | 0.0009222 | 0.0 | 0.06 Other | | 0.1016 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5948 ave 5948 max 5948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35818 ave 35818 max 35818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35818 Ave neighs/atom = 308.776 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 : 187813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187813 -379.15054 -379.15054 15.44365 -14.350013 -15.180767 75.861729 -379.15054 0 187900 -379.15059 -379.15059 -5.3205849 -7.0249705 -3.543476 -5.3933081 -379.15059 0 188000 -379.15059 -379.15059 1.2893242 2.7567687 4.5327562 -3.4215523 -379.15059 0 188100 -379.15059 -379.15059 0.76424768 0.655919 1.2069712 0.42985283 -379.15059 0 188200 -379.15059 -379.15059 -0.29305068 -0.21195267 -0.4759878 -0.19121157 -379.15059 0 188300 -379.15059 -379.15059 0.0096114913 0.0099965819 0.012773329 0.0060645631 -379.15059 0 188400 -379.15059 -379.15059 -4.5243688e-05 -5.856504e-05 4.5704214e-05 -0.00012287024 -379.15059 0 188500 -379.15059 -379.15059 2.1867678e-07 -4.27144e-06 -3.0003244e-07 5.2275028e-06 -379.15059 0 188532 -379.15059 -379.15059 1.6882939e-06 2.2574e-06 2.1684999e-06 6.389817e-07 -379.15059 0 Loop time of 1.26835 on 1 procs for 719 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 = -379.150538315 -379.150594415 -379.150594415 Force two-norm initial, final = 0.0699741 3.50579e-09 Force max component initial, final = 0.0664272 1.97675e-09 Final line search alpha, max atom move = 1 1.97675e-09 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1252 | 1.1252 | 1.1252 | 0.0 | 88.71 Neigh | 0.030261 | 0.030261 | 0.030261 | 0.0 | 2.39 Comm | 0.02866 | 0.02866 | 0.02866 | 0.0 | 2.26 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.06 Other | | 0.08332 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 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 : 188532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188532 -379.16922 -379.16922 54.466357 264.41716 14.538877 -115.55697 -379.16922 0 188600 -379.16933 -379.16933 -10.307623 -18.441843 -9.8664556 -2.6145716 -379.16933 0 188700 -379.16934 -379.16934 -5.6221399 -4.754407 -7.9699291 -4.1420836 -379.16934 0 188800 -379.16934 -379.16934 1.8780051 2.0482778 1.9644302 1.6213072 -379.16934 0 188900 -379.16934 -379.16934 -0.0012785573 0.034273459 -0.10216199 0.064052855 -379.16934 0 189000 -379.16934 -379.16934 0.0019919011 -0.025631608 0.017277581 0.01432973 -379.16934 0 189100 -379.16934 -379.16934 0.0014627911 0.021324402 0.0032784666 -0.020214496 -379.16934 0 189200 -379.16934 -379.16934 7.6628169e-05 -0.00083724068 0.00013279591 0.00093432928 -379.16934 0 189276 -379.16934 -379.16934 -0.00047135053 -0.00053606644 -0.00030312822 -0.00057485693 -379.16934 0 Loop time of 1.31822 on 1 procs for 744 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.169219315 -379.169343073 -379.169343073 Force two-norm initial, final = 0.253666 7.39086e-07 Force max component initial, final = 0.231542 5.03441e-07 Final line search alpha, max atom move = 1 5.03441e-07 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1716 | 1.1716 | 1.1716 | 0.0 | 88.88 Neigh | 0.02721 | 0.02721 | 0.02721 | 0.0 | 2.06 Comm | 0.030319 | 0.030319 | 0.030319 | 0.0 | 2.30 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 0.06 Other | | 0.08813 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 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 : 189276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189276 -379.20835 -379.20835 40.38651 437.44695 22.082215 -338.36964 -379.20835 0 189300 -379.20891 -379.20891 25.162911 12.310885 24.855099 38.322749 -379.20891 0 189400 -379.209 -379.209 -4.725931 -6.3906869 -6.2213158 -1.5657902 -379.209 0 189500 -379.20901 -379.20901 3.666568 4.9974188 1.5969542 4.4053311 -379.20901 0 189600 -379.20901 -379.20901 2.3398907 2.0531143 3.6664709 1.3000869 -379.20901 0 189700 -379.20901 -379.20901 0.24004237 0.39369457 -0.16281658 0.48924913 -379.20901 0 189800 -379.20901 -379.20901 0.33343006 -0.091519674 0.6306732 0.46113666 -379.20901 0 189900 -379.20901 -379.20901 0.16730329 0.24738907 0.096583125 0.15793768 -379.20901 0 190000 -379.20901 -379.20901 0.0041423418 -0.0059999127 0.016149503 0.0022774352 -379.20901 0 190100 -379.20901 -379.20901 0.00016986422 0.00053575296 0.00015227162 -0.0001784319 -379.20901 0 190200 -379.20901 -379.20901 3.0789025e-05 -0.00011970104 -0.00011697511 0.00032904323 -379.20901 0 190212 -379.20901 -379.20901 1.3299154e-05 0.00014900943 -1.9310982e-05 -8.9800986e-05 -379.20901 0 Loop time of 1.659 on 1 procs for 936 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.208351157 -379.209010243 -379.209010243 Force two-norm initial, final = 0.486762 1.56078e-07 Force max component initial, final = 0.383057 1.30435e-07 Final line search alpha, max atom move = 1 1.30435e-07 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4664 | 1.4664 | 1.4664 | 0.0 | 88.39 Neigh | 0.042752 | 0.042752 | 0.042752 | 0.0 | 2.58 Comm | 0.038278 | 0.038278 | 0.038278 | 0.0 | 2.31 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.00097966 | 0.00097966 | 0.00097966 | 0.0 | 0.06 Other | | 0.1104 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35818 ave 35818 max 35818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35818 Ave neighs/atom = 308.776 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 190212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190212 -379.26838 -379.26838 -80.357692 370.77249 -9.4531012 -602.39246 -379.26838 0 190300 -379.27051 -379.27051 -20.158008 -35.370151 -6.1674512 -18.936422 -379.27051 0 190400 -379.27062 -379.27062 -4.5293199 -1.5697317 -17.466752 5.4485243 -379.27062 0 190500 -379.27062 -379.27062 0.4279073 2.6807485 -1.2077447 -0.18928193 -379.27062 0 190600 -379.27062 -379.27062 -0.90480783 -1.530213 0.011148409 -1.1953589 -379.27062 0 190700 -379.27062 -379.27062 -0.0017716097 0.016395416 -0.0027862715 -0.018923974 -379.27062 0 190800 -379.27062 -379.27062 -5.7414534e-05 0.00048425101 -0.0013812862 0.00072479158 -379.27062 0 190900 -379.27062 -379.27062 -5.9576157e-06 -1.244263e-06 -3.3106754e-06 -1.3317909e-05 -379.27062 0 191000 -379.27062 -379.27062 1.7388031e-08 -1.3262209e-07 1.3394516e-07 5.0841017e-08 -379.27062 0 191099 -379.27062 -379.27062 -1.1632548e-08 -4.1395553e-08 7.9898785e-09 -1.4919683e-09 -379.27062 0 Loop time of 1.58919 on 1 procs for 887 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.268380459 -379.270624429 -379.270624429 Force two-norm initial, final = 0.626157 3.70052e-11 Force max component initial, final = 0.527443 3.62244e-11 Final line search alpha, max atom move = 1 3.62244e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3856 | 1.3856 | 1.3856 | 0.0 | 87.19 Neigh | 0.060301 | 0.060301 | 0.060301 | 0.0 | 3.79 Comm | 0.03727 | 0.03727 | 0.03727 | 0.0 | 2.35 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00096774 | 0.00096774 | 0.00096774 | 0.0 | 0.06 Other | | 0.1049 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 Neighbor list builds = 91 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 191099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191099 -379.35575 -379.35575 -267.56512 102.39201 -40.179354 -864.90801 -379.35575 0 191100 -379.3559 -379.3559 210.30709 330.72776 264.11146 36.082051 -379.3559 0 191200 -379.36065 -379.36065 4.1764671 5.6355177 15.522385 -8.6285016 -379.36065 0 191300 -379.36069 -379.36069 -1.8793339 -2.4453436 -3.7677969 0.57513874 -379.36069 0 191400 -379.36069 -379.36069 0.19800336 1.9101443 -0.72593848 -0.5901957 -379.36069 0 191500 -379.36069 -379.36069 0.22299935 0.30058665 0.43063391 -0.062222514 -379.36069 0 191600 -379.36069 -379.36069 -0.064365722 -0.029721367 -0.023315944 -0.14005986 -379.36069 0 191700 -379.36069 -379.36069 0.00078560463 0.0037883402 -0.0002682157 -0.0011633106 -379.36069 0 191800 -379.36069 -379.36069 0.00016873813 0.00031989188 -0.00050515661 0.00069147913 -379.36069 0 191900 -379.36069 -379.36069 1.9637176e-07 7.7767686e-07 -4.7676277e-07 2.882012e-07 -379.36069 0 192000 -379.36069 -379.36069 3.5287941e-08 1.1736299e-07 -3.8345827e-09 -7.6645893e-09 -379.36069 0 192100 -379.36069 -379.36069 1.6562005e-08 1.0729548e-08 2.4842123e-08 1.4114343e-08 -379.36069 0 192118 -379.36069 -379.36069 1.365059e-09 2.3945293e-09 -3.0447931e-09 4.7454408e-09 -379.36069 0 Loop time of 1.78064 on 1 procs for 1019 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.355748121 -379.360689187 -379.360689187 Force two-norm initial, final = 0.778214 5.96619e-12 Force max component initial, final = 0.757053 4.15407e-12 Final line search alpha, max atom move = 1 4.15407e-12 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5547 | 1.5547 | 1.5547 | 0.0 | 87.31 Neigh | 0.067909 | 0.067909 | 0.067909 | 0.0 | 3.81 Comm | 0.041582 | 0.041582 | 0.041582 | 0.0 | 2.34 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.02 Modify | 0.0010676 | 0.0010676 | 0.0010676 | 0.0 | 0.06 Other | | 0.1151 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 Neighbor list builds = 96 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 192118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192118 -379.47737 -379.47737 -331.77551 13.650765 -38.934327 -970.04298 -379.47737 0 192200 -379.48341 -379.48341 -13.3099 0.57583329 12.438237 -52.943771 -379.48341 0 192300 -379.48346 -379.48346 0.81288337 0.34053857 0.059070655 2.0390409 -379.48346 0 192400 -379.48347 -379.48347 1.1498103 0.99734517 0.84423881 1.6078469 -379.48347 0 192500 -379.48347 -379.48347 0.005405494 0.020214172 -0.0020019829 -0.0019957072 -379.48347 0 192600 -379.48347 -379.48347 0.00097998499 0.0052162726 0.0067372982 -0.0090136158 -379.48347 0 192700 -379.48347 -379.48347 -0.0026259474 -0.014044419 -0.0012899452 0.007456522 -379.48347 0 192800 -379.48347 -379.48347 -5.2224691e-05 0.00013053742 0.00017965754 -0.00046686903 -379.48347 0 192900 -379.48347 -379.48347 -1.432642e-07 3.4858111e-06 3.1550249e-06 -7.0706286e-06 -379.48347 0 192988 -379.48347 -379.48347 5.9587623e-10 7.9508171e-10 4.7626755e-10 5.1627943e-10 -379.48347 0 Loop time of 1.57149 on 1 procs for 870 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.477367259 -379.483466298 -379.483466298 Force two-norm initial, final = 0.87131 3.34687e-12 Force max component initial, final = 0.848591 7.25532e-13 Final line search alpha, max atom move = 1 7.25532e-13 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3609 | 1.3609 | 1.3609 | 0.0 | 86.60 Neigh | 0.067807 | 0.067807 | 0.067807 | 0.0 | 4.31 Comm | 0.037728 | 0.037728 | 0.037728 | 0.0 | 2.40 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00096488 | 0.00096488 | 0.00096488 | 0.0 | 0.06 Other | | 0.1039 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35879 ave 35879 max 35879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35879 Ave neighs/atom = 309.302 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 : 192988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192988 -379.62844 -379.62844 -275.94639 107.708 -8.5848212 -926.96234 -379.62844 0 193000 -379.63271 -379.63271 69.672637 76.861187 -63.464133 195.62086 -379.63271 0 193100 -379.6339 -379.6339 -9.6463056 -9.4784127 2.1166099 -21.577114 -379.6339 0 193200 -379.63392 -379.63392 -1.3724587 -0.54381381 -1.6352475 -1.9383147 -379.63392 0 193300 -379.63392 -379.63392 0.97109474 -0.067494443 2.5319065 0.44887213 -379.63392 0 193400 -379.63392 -379.63392 -0.69401792 -0.63747027 -0.32826441 -1.1163191 -379.63392 0 193471 -379.63392 -379.63392 0.017482151 0.027833622 0.064396712 -0.03978388 -379.63392 0 Loop time of 0.855863 on 1 procs for 483 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.628442756 -379.633924598 -379.633924598 Force two-norm initial, final = 0.843108 7.21447e-05 Force max component initial, final = 0.810444 5.6281e-05 Final line search alpha, max atom move = 1 5.6281e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72415 | 0.72415 | 0.72415 | 0.0 | 84.61 Neigh | 0.056107 | 0.056107 | 0.056107 | 0.0 | 6.56 Comm | 0.020987 | 0.020987 | 0.020987 | 0.0 | 2.45 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.06 Other | | 0.05401 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35875 ave 35875 max 35875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35875 Ave neighs/atom = 309.267 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 : 193471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193471 -379.79711 -379.79711 -171.36861 271.24353 40.946814 -826.29619 -379.79711 0 193500 -379.80093 -379.80093 -82.746332 -123.83413 -98.259799 -26.145065 -379.80093 0 193600 -379.80155 -379.80155 9.7979495 23.346011 5.1950616 0.85277556 -379.80155 0 193700 -379.80156 -379.80156 2.8672407 3.6920866 3.2124953 1.6971401 -379.80156 0 193800 -379.80156 -379.80156 2.0250911 2.1984103 1.97099 1.905873 -379.80156 0 193900 -379.80156 -379.80156 -0.51036807 -1.5032041 -0.94620229 0.9183022 -379.80156 0 194000 -379.80156 -379.80156 -0.039194479 -0.05297922 -0.024524103 -0.040080113 -379.80156 0 194100 -379.80156 -379.80156 -0.0013868631 -0.00016263811 -0.0017553361 -0.002242615 -379.80156 0 194200 -379.80156 -379.80156 8.9242209e-10 -1.0860558e-07 -4.9509944e-08 1.6079279e-07 -379.80156 0 194257 -379.80156 -379.80156 -3.4488025e-08 -3.1523399e-08 -3.7146529e-08 -3.4794146e-08 -379.80156 0 Loop time of 1.39087 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 = -379.797109555 -379.801559164 -379.801559164 Force two-norm initial, final = 0.790097 5.59947e-11 Force max component initial, final = 0.722139 3.24581e-11 Final line search alpha, max atom move = 1 3.24581e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2021 | 1.2021 | 1.2021 | 0.0 | 86.43 Neigh | 0.064301 | 0.064301 | 0.064301 | 0.0 | 4.62 Comm | 0.033478 | 0.033478 | 0.033478 | 0.0 | 2.41 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00080752 | 0.00080752 | 0.00080752 | 0.0 | 0.06 Other | | 0.09004 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 Neighbor list builds = 89 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194257 -379.97083 -379.97083 -74.810749 417.9379 98.129869 -740.50001 -379.97083 0 194300 -379.97429 -379.97429 -38.086157 -75.148905 -4.1452275 -34.964338 -379.97429 0 194400 -379.97439 -379.97439 2.9544323 4.5421454 4.3003397 0.020811858 -379.97439 0 194500 -379.97439 -379.97439 0.74541223 1.7391881 1.989983 -1.4929344 -379.97439 0 194600 -379.97439 -379.97439 -0.36140691 0.089873126 0.21702681 -1.3911207 -379.97439 0 194700 -379.97439 -379.97439 -0.36701991 -0.14613808 -0.61373741 -0.34118423 -379.97439 0 194757 -379.97439 -379.97439 0.016762432 0.021322904 0.0037196845 0.025244708 -379.97439 0 Loop time of 0.899274 on 1 procs for 500 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.970831316 -379.974391469 -379.974391469 Force two-norm initial, final = 0.774577 5.23089e-05 Force max component initial, final = 0.647007 2.20635e-05 Final line search alpha, max atom move = 1 2.20635e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7658 | 0.7658 | 0.7658 | 0.0 | 85.16 Neigh | 0.052475 | 0.052475 | 0.052475 | 0.0 | 5.84 Comm | 0.02216 | 0.02216 | 0.02216 | 0.0 | 2.46 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.06 Other | | 0.05819 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 Neighbor list builds = 71 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194757 -380.13857 -380.13857 -42.800205 462.1944 143.51 -734.10502 -380.13857 0 194800 -380.14147 -380.14147 0.43745423 -10.703099 -1.187773 13.203235 -380.14147 0 194900 -380.1416 -380.1416 -0.44538864 -6.1166249 -0.78411378 5.5645728 -380.1416 0 195000 -380.14161 -380.14161 0.90513591 1.9467716 -2.0722187 2.8408549 -380.14161 0 195100 -380.14161 -380.14161 0.52874337 1.7593006 0.32022266 -0.49329316 -380.14161 0 195200 -380.14161 -380.14161 -0.0048431154 -0.013518254 0.012690262 -0.013701355 -380.14161 0 195300 -380.14161 -380.14161 -0.00037887424 -0.01066934 0.0050572378 0.0044754792 -380.14161 0 195400 -380.14161 -380.14161 0.0028224669 0.0035423374 0.0030765704 0.0018484929 -380.14161 0 195500 -380.14161 -380.14161 3.0223945e-07 2.4574574e-07 -8.2930065e-08 7.4390267e-07 -380.14161 0 195600 -380.14161 -380.14161 5.3806762e-09 -3.4805272e-08 3.9062735e-08 1.1884566e-08 -380.14161 0 195621 -380.14161 -380.14161 -1.7932465e-09 3.0941863e-09 -2.1487516e-09 -6.3251742e-09 -380.14161 0 Loop time of 1.53115 on 1 procs for 864 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.13856913 -380.141608049 -380.141608049 Force two-norm initial, final = 0.790285 9.87089e-12 Force max component initial, final = 0.641351 5.52787e-12 Final line search alpha, max atom move = 1 5.52787e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3203 | 1.3203 | 1.3203 | 0.0 | 86.23 Neigh | 0.072773 | 0.072773 | 0.072773 | 0.0 | 4.75 Comm | 0.036631 | 0.036631 | 0.036631 | 0.0 | 2.39 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.02 Modify | 0.0009191 | 0.0009191 | 0.0009191 | 0.0 | 0.06 Other | | 0.1003 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35962 ave 35962 max 35962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35962 Ave neighs/atom = 310.017 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 : 195621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195621 -380.29284 -380.29284 -107.12523 328.86665 147.44468 -797.68703 -380.29284 0 195700 -380.29555 -380.29555 -10.245607 -13.308327 -7.5831465 -9.8453466 -380.29555 0 195800 -380.29556 -380.29556 -0.29631646 5.8005372 -2.2063663 -4.4831202 -380.29556 0 195900 -380.29556 -380.29556 0.58649479 0.87434783 0.24614026 0.63899628 -380.29556 0 196000 -380.29556 -380.29556 -0.10492873 -0.095486656 -0.1230171 -0.096282424 -380.29556 0 196100 -380.29556 -380.29556 0.022735682 -0.00078807702 0.089572966 -0.020577843 -380.29556 0 196200 -380.29556 -380.29556 0.0039704515 0.00931218 -0.0055303236 0.0081294982 -380.29556 0 196300 -380.29556 -380.29556 -0.00042135674 -0.00082532067 -0.00021938167 -0.00021936788 -380.29556 0 196400 -380.29556 -380.29556 -3.7685582e-07 -4.8817967e-06 4.1651451e-06 -4.1391588e-07 -380.29556 0 196441 -380.29556 -380.29556 9.1264754e-08 6.0006975e-08 5.511376e-08 1.5867353e-07 -380.29556 0 Loop time of 1.43171 on 1 procs for 820 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.292838642 -380.295563611 -380.295563611 Force two-norm initial, final = 0.783064 1.63853e-10 Force max component initial, final = 0.696859 1.38664e-10 Final line search alpha, max atom move = 1 1.38664e-10 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2469 | 1.2469 | 1.2469 | 0.0 | 87.09 Neigh | 0.055739 | 0.055739 | 0.055739 | 0.0 | 3.89 Comm | 0.034052 | 0.034052 | 0.034052 | 0.0 | 2.38 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.00084782 | 0.00084782 | 0.00084782 | 0.0 | 0.06 Other | | 0.09398 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 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 : 196441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196441 -380.4285 -380.4285 -177.05933 115.59611 149.57049 -796.34459 -380.4285 0 196500 -380.43062 -380.43062 7.5339666 -9.1265182 34.802638 -3.0742202 -380.43062 0 196600 -380.43066 -380.43066 0.49644828 0.39920051 2.5322583 -1.442114 -380.43066 0 196700 -380.43066 -380.43066 0.18389967 -0.093009441 0.82209634 -0.17738787 -380.43066 0 196800 -380.43066 -380.43066 0.35863769 0.40484889 0.15595942 0.51510476 -380.43066 0 196900 -380.43066 -380.43066 0.22460657 0.62174191 -0.1959031 0.24798091 -380.43066 0 197000 -380.43066 -380.43066 0.043080609 0.065599358 0.035694556 0.027947913 -380.43066 0 197100 -380.43066 -380.43066 0.00295785 0.0042102667 0.0021098338 0.0025534496 -380.43066 0 197200 -380.43066 -380.43066 6.4963966e-08 1.8082714e-06 1.8056125e-06 -3.4189919e-06 -380.43066 0 197300 -380.43066 -380.43066 3.305656e-08 5.2863864e-08 1.6210092e-08 3.0095724e-08 -380.43066 0 197335 -380.43066 -380.43066 -1.2114954e-09 -1.3947856e-09 1.1985827e-09 -3.4382835e-09 -380.43066 0 Loop time of 1.57545 on 1 procs for 894 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.42850092 -380.430661567 -380.430661567 Force two-norm initial, final = 0.729192 4.55717e-12 Force max component initial, final = 0.695624 3.00425e-12 Final line search alpha, max atom move = 1 3.00425e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3848 | 1.3848 | 1.3848 | 0.0 | 87.90 Neigh | 0.04648 | 0.04648 | 0.04648 | 0.0 | 2.95 Comm | 0.037283 | 0.037283 | 0.037283 | 0.0 | 2.37 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.00095105 | 0.00095105 | 0.00095105 | 0.0 | 0.06 Other | | 0.1057 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36002 ave 36002 max 36002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36002 Ave neighs/atom = 310.362 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 : 197335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197335 -380.53993 -380.53993 -210.16563 -96.968871 176.71308 -710.24111 -380.53993 0 197400 -380.54142 -380.54142 -10.001154 12.142205 -4.2748246 -37.870843 -380.54142 0 197500 -380.54149 -380.54149 -2.2410875 -4.0481733 -2.0991247 -0.57596434 -380.54149 0 197600 -380.54149 -380.54149 4.2806078 3.0337259 5.0378074 4.7702903 -380.54149 0 197700 -380.54149 -380.54149 0.44159454 0.67355078 0.35025616 0.30097669 -380.54149 0 197800 -380.54149 -380.54149 -0.022166953 0.063917263 -0.070229024 -0.060189098 -380.54149 0 197900 -380.54149 -380.54149 -0.0042787716 -0.0033077771 -0.0017253135 -0.0078032244 -380.54149 0 198000 -380.54149 -380.54149 -0.00065547377 -0.00015080305 -9.3481184e-05 -0.0017221371 -380.54149 0 198100 -380.54149 -380.54149 1.7908925e-06 -0.00011926761 0.00012286909 1.771202e-06 -380.54149 0 198200 -380.54149 -380.54149 -1.0482404e-08 -2.9269167e-08 -4.0859357e-09 1.9078911e-09 -380.54149 0 198300 -380.54149 -380.54149 1.1956316e-08 2.2474571e-08 7.3451021e-09 6.0492747e-09 -380.54149 0 198316 -380.54149 -380.54149 1.468567e-08 2.2570305e-08 1.1739026e-08 9.7476798e-09 -380.54149 0 Loop time of 1.72 on 1 procs for 981 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.539930331 -380.541486211 -380.541486211 Force two-norm initial, final = 0.655298 2.38879e-11 Force max component initial, final = 0.620332 1.97097e-11 Final line search alpha, max atom move = 1 1.97097e-11 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4994 | 1.4994 | 1.4994 | 0.0 | 87.18 Neigh | 0.063331 | 0.063331 | 0.063331 | 0.0 | 3.68 Comm | 0.040958 | 0.040958 | 0.040958 | 0.0 | 2.38 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.0010054 | 0.0010054 | 0.0010054 | 0.0 | 0.06 Other | | 0.115 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36022 ave 36022 max 36022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36022 Ave neighs/atom = 310.534 Neighbor list builds = 92 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198316 -380.62391 -380.62391 -253.96567 -340.35037 178.85306 -600.39969 -380.62391 0 198400 -380.625 -380.625 -0.59819126 10.934704 -11.134834 -1.5944437 -380.625 0 198500 -380.62503 -380.62503 -0.07762483 0.1789435 -0.48555549 0.073737494 -380.62503 0 198600 -380.62503 -380.62503 0.058210804 -0.024381103 -0.18420209 0.38321561 -380.62503 0 198700 -380.62503 -380.62503 -7.8619136e-05 -0.0022018339 -0.00075698623 0.0027229627 -380.62503 0 198800 -380.62503 -380.62503 -3.5591408e-07 3.9936415e-05 -4.551326e-05 4.5091023e-06 -380.62503 0 198900 -380.62503 -380.62503 -7.4295711e-08 -8.5170042e-08 -1.7714094e-07 3.9423853e-08 -380.62503 0 199000 -380.62503 -380.62503 4.013342e-09 1.0165152e-08 -7.3162897e-09 9.1911639e-09 -380.62503 0 199023 -380.62503 -380.62503 1.9171424e-09 1.2377548e-09 4.2471062e-09 2.6656631e-10 -380.62503 0 Loop time of 1.2176 on 1 procs for 707 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.623906455 -380.625025872 -380.625025872 Force two-norm initial, final = 0.630032 4.2205e-12 Force max component initial, final = 0.524318 3.70739e-12 Final line search alpha, max atom move = 1 3.70739e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.057 | 1.057 | 1.057 | 0.0 | 86.81 Neigh | 0.051484 | 0.051484 | 0.051484 | 0.0 | 4.23 Comm | 0.029427 | 0.029427 | 0.029427 | 0.0 | 2.42 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.06 Other | | 0.07877 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36066 ave 36066 max 36066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36066 Ave neighs/atom = 310.914 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 199023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199023 -380.68093 -380.68093 -274.64905 -549.83557 180.68433 -454.7959 -380.68093 0 199100 -380.68163 -380.68163 -5.1373234 -1.6983298 -25.88715 12.17351 -380.68163 0 199200 -380.68165 -380.68165 1.1480661 1.6628727 1.0216048 0.75972101 -380.68165 0 199300 -380.68165 -380.68165 0.013048754 0.024125948 -0.047955971 0.062976283 -380.68165 0 199400 -380.68165 -380.68165 -0.030417636 -0.19377612 0.0095416991 0.092981517 -380.68165 0 199500 -380.68165 -380.68165 -0.012572742 0.0082433901 -0.020316733 -0.025644882 -380.68165 0 199600 -380.68165 -380.68165 -0.00056967285 -0.00091365376 -0.0027937303 0.0019983655 -380.68165 0 199700 -380.68165 -380.68165 0.0005051298 0.00037909852 0.00070119987 0.000435091 -380.68165 0 199800 -380.68165 -380.68165 -3.9643983e-09 -1.3574632e-08 -5.7537661e-09 7.4352026e-09 -380.68165 0 199817 -380.68165 -380.68165 3.0046012e-07 3.8369113e-07 2.1767758e-07 3.0001166e-07 -380.68165 0 Loop time of 1.38265 on 1 procs for 794 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.680932132 -380.681645779 -380.681645779 Force two-norm initial, final = 0.646936 4.68484e-10 Force max component initial, final = 0.480074 3.3504e-10 Final line search alpha, max atom move = 1 3.3504e-10 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2275 | 1.2275 | 1.2275 | 0.0 | 88.78 Neigh | 0.02755 | 0.02755 | 0.02755 | 0.0 | 1.99 Comm | 0.032107 | 0.032107 | 0.032107 | 0.0 | 2.32 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00087643 | 0.00087643 | 0.00087643 | 0.0 | 0.06 Other | | 0.09441 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 199817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199817 -380.7121 -380.7121 -215.27499 -617.92057 231.02877 -258.93318 -380.7121 0 199900 -380.71244 -380.71244 -11.582969 -8.4413991 -14.109823 -12.197686 -380.71244 0 200000 -380.71245 -380.71245 0.14888654 0.49683849 0.2649792 -0.31515808 -380.71245 0 200100 -380.71245 -380.71245 -0.051806764 -0.64176822 -0.17450517 0.66085309 -380.71245 0 200200 -380.71245 -380.71245 -0.061447139 -0.047411055 -0.03370269 -0.10322767 -380.71245 0 200223 -380.71245 -380.71245 0.10387666 0.14862465 0.069355802 0.093649516 -380.71245 0 Loop time of 0.723338 on 1 procs for 406 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.712104541 -380.712448082 -380.712448082 Force two-norm initial, final = 0.620219 0.000169127 Force max component initial, final = 0.539414 0.00012977 Final line search alpha, max atom move = 1 0.00012977 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63336 | 0.63336 | 0.63336 | 0.0 | 87.56 Neigh | 0.022967 | 0.022967 | 0.022967 | 0.0 | 3.18 Comm | 0.017617 | 0.017617 | 0.017617 | 0.0 | 2.44 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.01 Modify | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.06 Other | | 0.04887 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 200223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200223 -380.71805 -380.71805 -94.571024 -531.43796 301.87309 -54.148205 -380.71805 0 200300 -380.7182 -380.7182 1.6253392 1.2978096 1.9807837 1.5974243 -380.7182 0 200400 -380.7182 -380.7182 2.777619 0.94585257 3.1239682 4.2630362 -380.7182 0 200500 -380.7182 -380.7182 0.089509074 0.0025481087 0.13210623 0.13387288 -380.7182 0 200600 -380.7182 -380.7182 0.0070203738 0.044374158 -0.078779742 0.055466705 -380.7182 0 200700 -380.7182 -380.7182 0.0011685458 0.0007714054 0.00075389035 0.0019803417 -380.7182 0 200800 -380.7182 -380.7182 8.4091563e-06 9.7233036e-05 -5.7901007e-05 -1.410456e-05 -380.7182 0 200900 -380.7182 -380.7182 1.0364759e-07 1.914603e-07 6.6151248e-08 5.3331227e-08 -380.7182 0 201000 -380.7182 -380.7182 -1.3831329e-08 -1.4435689e-08 -1.1885999e-08 -1.51723e-08 -380.7182 0 201064 -380.7182 -380.7182 -2.2716373e-09 -3.5986379e-09 -1.0056452e-09 -2.210629e-09 -380.7182 0 Loop time of 1.43481 on 1 procs for 841 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 = -380.718049757 -380.718204296 -380.718204296 Force two-norm initial, final = 0.535831 3.98358e-12 Force max component initial, final = 0.463847 3.14186e-12 Final line search alpha, max atom move = 1 3.14186e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2904 | 1.2904 | 1.2904 | 0.0 | 89.93 Neigh | 0.013671 | 0.013671 | 0.013671 | 0.0 | 0.95 Comm | 0.032548 | 0.032548 | 0.032548 | 0.0 | 2.27 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.00088358 | 0.00088358 | 0.00088358 | 0.0 | 0.06 Other | | 0.09714 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 201064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201064 -380.68102 -380.68102 218.75958 136.94127 230.69967 288.63781 -380.68102 0 201100 -380.68121 -380.68121 -0.64913653 1.2035508 -3.8195046 0.66854426 -380.68121 0 201200 -380.68123 -380.68123 0.22602935 0.24127878 0.0096538038 0.42715547 -380.68123 0 201300 -380.68123 -380.68123 -0.43331488 -0.65490987 -0.36866913 -0.27636566 -380.68123 0 201400 -380.68123 -380.68123 -0.00039755311 -0.002500811 -0.0010721894 0.0023803411 -380.68123 0 201500 -380.68123 -380.68123 -9.5034311e-06 -8.8919235e-05 2.3168349e-05 3.7240593e-05 -380.68123 0 201600 -380.68123 -380.68123 -5.8857865e-06 -8.6399444e-06 -1.9727826e-06 -7.0446324e-06 -380.68123 0 201700 -380.68123 -380.68123 -5.6578003e-09 -1.4904698e-08 1.2811848e-08 -1.4880552e-08 -380.68123 0 201754 -380.68123 -380.68123 1.3921415e-08 1.2369161e-08 1.6359365e-08 1.303572e-08 -380.68123 0 Loop time of 1.20005 on 1 procs for 690 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.681023999 -380.681227354 -380.681227354 Force two-norm initial, final = 0.346368 2.66068e-11 Force max component initial, final = 0.251911 1.42789e-11 Final line search alpha, max atom move = 1 1.42789e-11 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0657 | 1.0657 | 1.0657 | 0.0 | 88.80 Neigh | 0.026033 | 0.026033 | 0.026033 | 0.0 | 2.17 Comm | 0.027614 | 0.027614 | 0.027614 | 0.0 | 2.30 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.06 Other | | 0.07979 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 201754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201754 -380.65869 -380.65869 25.83708 -367.3353 314.70317 130.14337 -380.65869 0 201800 -380.65881 -380.65881 12.40794 8.4499719 16.386492 12.387356 -380.65881 0 201900 -380.65882 -380.65882 -2.153803 -2.1042986 -0.9813982 -3.3757122 -380.65882 0 202000 -380.65882 -380.65882 1.7474107 1.9991499 2.6347398 0.6083425 -380.65882 0 202100 -380.65882 -380.65882 -0.59268678 -0.55666698 -0.14182442 -1.0795689 -380.65882 0 202200 -380.65882 -380.65882 -0.0082544912 0.077599679 -0.025862788 -0.076500365 -380.65882 0 202300 -380.65882 -380.65882 -0.0015606968 -0.0025819965 -0.003045371 0.0009452771 -380.65882 0 202400 -380.65882 -380.65882 -0.0029048814 -0.011518546 -0.00056343791 0.0033673403 -380.65882 0 202500 -380.65882 -380.65882 -0.00019649156 -0.00071365784 0.0003985021 -0.00027431893 -380.65882 0 202600 -380.65882 -380.65882 -2.4059872e-09 -4.2253746e-10 4.4432281e-10 -7.239747e-09 -380.65882 0 202656 -380.65882 -380.65882 -3.2968882e-08 -3.8529557e-08 -3.4230013e-08 -2.6147074e-08 -380.65882 0 Loop time of 1.53541 on 1 procs for 902 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.658694588 -380.658818232 -380.658818232 Force two-norm initial, final = 0.437552 5.10506e-11 Force max component initial, final = 0.320642 3.36423e-11 Final line search alpha, max atom move = 1 3.36423e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3825 | 1.3825 | 1.3825 | 0.0 | 90.04 Neigh | 0.012829 | 0.012829 | 0.012829 | 0.0 | 0.84 Comm | 0.034382 | 0.034382 | 0.034382 | 0.0 | 2.24 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.00096607 | 0.00096607 | 0.00096607 | 0.0 | 0.06 Other | | 0.1045 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 202656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202656 -380.61397 -380.61397 164.63279 -173.57906 360.12573 307.35169 -380.61397 0 202700 -380.61422 -380.61422 -4.1375948 -2.312688 -2.0076489 -8.0924476 -380.61422 0 202800 -380.61423 -380.61423 -2.7854285 -3.3372111 -0.5125607 -4.5065136 -380.61423 0 202900 -380.61423 -380.61423 -2.427576 -0.85958623 -2.1125575 -4.3105842 -380.61423 0 203000 -380.61423 -380.61423 -0.046839267 -0.2074927 -1.0737204 1.1406953 -380.61423 0 203100 -380.61423 -380.61423 -0.0062357755 0.10206173 0.16488526 -0.28565431 -380.61423 0 203200 -380.61423 -380.61423 0.00090427151 -0.15782203 0.060218058 0.10031678 -380.61423 0 203300 -380.61423 -380.61423 0.0063727421 -0.0041516669 0.0074995498 0.015770343 -380.61423 0 203400 -380.61423 -380.61423 0.00035594019 0.00037260685 0.0003114878 0.00038372592 -380.61423 0 203500 -380.61423 -380.61423 1.1243956e-06 -1.5345678e-06 2.0952112e-06 2.8125433e-06 -380.61423 0 203600 -380.61423 -380.61423 3.8904078e-08 3.6253995e-08 4.6714708e-08 3.3743532e-08 -380.61423 0 203700 -380.61423 -380.61423 -3.3635541e-08 3.1697308e-08 -4.7768932e-08 -8.4834998e-08 -380.61423 0 203770 -380.61423 -380.61423 -1.095528e-08 -1.4041384e-08 -7.8360321e-09 -1.0988423e-08 -380.61423 0 Loop time of 1.88134 on 1 procs for 1114 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.61396632 -380.614232036 -380.614232036 Force two-norm initial, final = 0.442356 1.78118e-11 Force max component initial, final = 0.314354 1.22606e-11 Final line search alpha, max atom move = 1 1.22606e-11 Iterations, force evaluations = 1114 2228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6842 | 1.6842 | 1.6842 | 0.0 | 89.52 Neigh | 0.027971 | 0.027971 | 0.027971 | 0.0 | 1.49 Comm | 0.042417 | 0.042417 | 0.042417 | 0.0 | 2.25 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.01 Modify | 0.0011451 | 0.0011451 | 0.0011451 | 0.0 | 0.06 Other | | 0.1253 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36070 ave 36070 max 36070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36070 Ave neighs/atom = 310.948 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 : 203770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203770 -380.55223 -380.55223 278.31673 -36.574606 375.30333 496.22147 -380.55223 0 203800 -380.55291 -380.55291 -3.6195724 -4.3952694 -2.4634622 -3.9999856 -380.55291 0 203900 -380.55295 -380.55295 2.4701408 2.349203 1.2198533 3.8413659 -380.55295 0 204000 -380.55296 -380.55296 -2.8565733 -1.4194778 -2.9323466 -4.2178956 -380.55296 0 204100 -380.55296 -380.55296 1.0411726 1.0015857 0.44110761 1.6808244 -380.55296 0 204200 -380.55296 -380.55296 -0.010301612 0.021916286 -0.26607238 0.21325126 -380.55296 0 204300 -380.55296 -380.55296 -0.054409085 -0.048489919 0.020749341 -0.13548668 -380.55296 0 204323 -380.55296 -380.55296 0.065811295 0.078302968 0.050423105 0.068707811 -380.55296 0 Loop time of 0.97733 on 1 procs for 553 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.552234834 -380.552956365 -380.552956365 Force two-norm initial, final = 0.550792 0.000111912 Force max component initial, final = 0.433198 6.83799e-05 Final line search alpha, max atom move = 1 6.83799e-05 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.857 | 0.857 | 0.857 | 0.0 | 87.69 Neigh | 0.032898 | 0.032898 | 0.032898 | 0.0 | 3.37 Comm | 0.022753 | 0.022753 | 0.022753 | 0.0 | 2.33 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.0005846 | 0.0005846 | 0.0005846 | 0.0 | 0.06 Other | | 0.06397 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36030 ave 36030 max 36030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36030 Ave neighs/atom = 310.603 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 : 204323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204323 -380.48259 -380.48259 294.91855 -79.151058 338.32678 625.57993 -380.48259 0 204400 -380.48386 -380.48386 22.227673 41.534488 58.366484 -33.217954 -380.48386 0 204500 -380.4839 -380.4839 0.17021651 -1.5478171 1.4874908 0.57097581 -380.4839 0 204600 -380.4839 -380.4839 -1.4001449 -3.7837562 -1.4542385 1.0375601 -380.4839 0 204700 -380.4839 -380.4839 0.094848915 0.19628143 0.037145332 0.051119985 -380.4839 0 204800 -380.4839 -380.4839 0.016054387 0.045797626 0.027012268 -0.024646733 -380.4839 0 204900 -380.4839 -380.4839 -0.00099658648 -0.0039296737 -0.0030071057 0.00394702 -380.4839 0 205000 -380.4839 -380.4839 0.0011145172 0.0048650027 0.004178072 -0.005699523 -380.4839 0 205100 -380.4839 -380.4839 -2.6034734e-06 5.9723847e-06 6.6934243e-06 -2.0476229e-05 -380.4839 0 205200 -380.4839 -380.4839 1.3964251e-08 1.5713257e-08 1.5928228e-08 1.0251268e-08 -380.4839 0 205218 -380.4839 -380.4839 -2.2077049e-09 4.4059472e-09 2.5502466e-09 -1.3579309e-08 -380.4839 0 Loop time of 1.62106 on 1 procs for 895 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.482589889 -380.483897429 -380.483897429 Force two-norm initial, final = 0.636029 1.42744e-11 Force max component initial, final = 0.546227 1.18562e-11 Final line search alpha, max atom move = 1 1.18562e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4007 | 1.4007 | 1.4007 | 0.0 | 86.41 Neigh | 0.073923 | 0.073923 | 0.073923 | 0.0 | 4.56 Comm | 0.039119 | 0.039119 | 0.039119 | 0.0 | 2.41 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.01 Modify | 0.00095844 | 0.00095844 | 0.00095844 | 0.0 | 0.06 Other | | 0.1062 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35998 ave 35998 max 35998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35998 Ave neighs/atom = 310.328 Neighbor list builds = 102 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 : 205218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205218 -380.41395 -380.41395 213.48286 -243.86749 273.27911 611.03698 -380.41395 0 205300 -380.41531 -380.41531 10.332954 8.908326 2.1883985 19.902138 -380.41531 0 205400 -380.41531 -380.41531 0.44352573 0.55653238 0.42842436 0.34562045 -380.41531 0 205500 -380.41531 -380.41531 0.36593093 -0.025800187 0.67312982 0.45046316 -380.41531 0 205600 -380.41531 -380.41531 -0.042342958 -0.21195483 -0.011973019 0.096898978 -380.41531 0 205700 -380.41531 -380.41531 -0.0015174452 0.0021179344 -0.0014843684 -0.0051859016 -380.41531 0 205800 -380.41531 -380.41531 -0.00083416117 0.0010703221 -0.0017903976 -0.001782408 -380.41531 0 205900 -380.41531 -380.41531 -0.00063325032 -0.00036493777 -0.00081250374 -0.00072230945 -380.41531 0 206000 -380.41531 -380.41531 1.4463185e-07 2.0192352e-06 -1.4885185e-06 -9.682123e-08 -380.41531 0 206100 -380.41531 -380.41531 -1.6553909e-09 -4.2055391e-09 1.8601856e-09 -2.6208192e-09 -380.41531 0 206103 -380.41531 -380.41531 -6.7057256e-09 -9.1327505e-09 -2.3164409e-09 -8.6679852e-09 -380.41531 0 Loop time of 1.56968 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 = -380.413950769 -380.415312524 -380.415312524 Force two-norm initial, final = 0.633467 1.21755e-11 Force max component initial, final = 0.533635 7.97881e-12 Final line search alpha, max atom move = 1 7.97881e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3787 | 1.3787 | 1.3787 | 0.0 | 87.84 Neigh | 0.049379 | 0.049379 | 0.049379 | 0.0 | 3.15 Comm | 0.036318 | 0.036318 | 0.036318 | 0.0 | 2.31 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00096631 | 0.00096631 | 0.00096631 | 0.0 | 0.06 Other | | 0.1041 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35978 ave 35978 max 35978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35978 Ave neighs/atom = 310.155 Neighbor list builds = 69 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206103 -380.35242 -380.35242 82.588481 -432.838 195.55218 485.05126 -380.35242 0 206200 -380.35332 -380.35332 -21.814942 -8.5831419 -38.513275 -18.348409 -380.35332 0 206300 -380.35333 -380.35333 0.51796541 -0.8232102 0.1531421 2.2239643 -380.35333 0 206400 -380.35333 -380.35333 0.022202552 0.044605753 0.029016966 -0.0070150634 -380.35333 0 206500 -380.35333 -380.35333 0.0051250398 0.0043687631 0.0020402178 0.0089661384 -380.35333 0 206600 -380.35333 -380.35333 -2.0859874e-05 -5.5001668e-05 4.4868692e-05 -5.2446647e-05 -380.35333 0 206700 -380.35333 -380.35333 -8.9831466e-08 -1.9652421e-07 1.7849996e-07 -2.5147015e-07 -380.35333 0 206800 -380.35333 -380.35333 1.1823212e-09 -4.8479209e-08 -2.2531958e-08 7.455813e-08 -380.35333 0 206806 -380.35333 -380.35333 2.3751004e-09 3.7076602e-09 4.3865248e-09 -9.6888399e-10 -380.35333 0 Loop time of 1.2401 on 1 procs for 703 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.352415817 -380.353328252 -380.353328252 Force two-norm initial, final = 0.600065 8.76868e-12 Force max component initial, final = 0.423674 3.83136e-12 Final line search alpha, max atom move = 1 3.83136e-12 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0767 | 1.0767 | 1.0767 | 0.0 | 86.82 Neigh | 0.052472 | 0.052472 | 0.052472 | 0.0 | 4.23 Comm | 0.029431 | 0.029431 | 0.029431 | 0.0 | 2.37 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.06 Other | | 0.08061 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35962 ave 35962 max 35962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35962 Ave neighs/atom = 310.017 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 : 206806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206806 -380.304 -380.304 17.031393 -407.09418 120.02907 338.15929 -380.304 0 206900 -380.30446 -380.30446 0.12584541 1.5948309 -1.4250689 0.20777415 -380.30446 0 207000 -380.30446 -380.30446 -0.44298003 -0.40021864 -0.26233623 -0.66638521 -380.30446 0 207100 -380.30446 -380.30446 0.27840319 0.23319231 0.25425696 0.34776031 -380.30446 0 207200 -380.30446 -380.30446 -0.00058204535 0.0010019775 0.00035082678 -0.0030989404 -380.30446 0 207300 -380.30446 -380.30446 -1.7932108e-05 -5.8210724e-05 9.0125419e-06 -4.5981423e-06 -380.30446 0 207398 -380.30446 -380.30446 -1.1025797e-05 1.8361362e-05 -2.1256947e-05 -3.0181806e-05 -380.30446 0 Loop time of 1.03108 on 1 procs for 592 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.30400042 -380.304459269 -380.304459269 Force two-norm initial, final = 0.477994 3.60669e-08 Force max component initial, final = 0.355607 2.63601e-08 Final line search alpha, max atom move = 1 2.63601e-08 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9074 | 0.9074 | 0.9074 | 0.0 | 88.00 Neigh | 0.032758 | 0.032758 | 0.032758 | 0.0 | 3.18 Comm | 0.023714 | 0.023714 | 0.023714 | 0.0 | 2.30 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00061941 | 0.00061941 | 0.00061941 | 0.0 | 0.06 Other | | 0.0665 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 207398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207398 -380.27597 -380.27597 -7.6614192 -228.03723 42.259552 162.79342 -380.27597 0 207400 -380.27599 -380.27599 -28.392302 -29.894537 -33.022622 -22.259746 -380.27599 0 207500 -380.27609 -380.27609 0.11274966 -0.64691336 -0.43447455 1.4196369 -380.27609 0 207600 -380.27609 -380.27609 0.090337379 0.095019669 0.39595078 -0.21995832 -380.27609 0 207700 -380.27609 -380.27609 -0.099709984 -0.064653763 -0.08595557 -0.14852062 -380.27609 0 207800 -380.27609 -380.27609 0.013491924 0.004508015 0.019424241 0.016543516 -380.27609 0 207900 -380.27609 -380.27609 0.00080557653 0.003085991 0.0034039785 -0.0040732399 -380.27609 0 208000 -380.27609 -380.27609 0.0023055291 0.0052632187 0.012799596 -0.011146228 -380.27609 0 208100 -380.27609 -380.27609 0.00023134031 -0.00054540094 0.00059135147 0.0006480704 -380.27609 0 208200 -380.27609 -380.27609 3.5616192e-07 -1.1571206e-06 1.9297295e-06 2.9587682e-07 -380.27609 0 208259 -380.27609 -380.27609 1.6621021e-08 2.1898361e-08 2.4271476e-08 3.6932268e-09 -380.27609 0 Loop time of 1.50528 on 1 procs for 861 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.275969274 -380.276089196 -380.276089196 Force two-norm initial, final = 0.249266 3.7366e-11 Force max component initial, final = 0.199202 2.12016e-11 Final line search alpha, max atom move = 1 2.12016e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3564 | 1.3564 | 1.3564 | 0.0 | 90.11 Neigh | 0.012922 | 0.012922 | 0.012922 | 0.0 | 0.86 Comm | 0.033425 | 0.033425 | 0.033425 | 0.0 | 2.22 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.01 Modify | 0.00091386 | 0.00091386 | 0.00091386 | 0.0 | 0.06 Other | | 0.1014 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 208259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208259 -380.27255 -380.27255 -33.520025 -10.763499 -42.01814 -47.778436 -380.27255 0 208300 -380.27258 -380.27258 1.2802732 5.5630894 -2.3255977 0.60332778 -380.27258 0 208400 -380.27259 -380.27259 -3.5622619 -3.7393269 -1.5983782 -5.3490807 -380.27259 0 208500 -380.27259 -380.27259 -1.4352996 -1.4139648 -1.1096827 -1.7822514 -380.27259 0 208600 -380.27259 -380.27259 0.0055318946 0.014893891 0.028997738 -0.027295945 -380.27259 0 208700 -380.27259 -380.27259 0.0047193775 0.0049087614 0.0014428052 0.0078065658 -380.27259 0 208800 -380.27259 -380.27259 5.9126563e-06 4.0021291e-05 -4.4501757e-05 2.2218435e-05 -380.27259 0 208900 -380.27259 -380.27259 1.2628255e-06 2.1310164e-06 6.8060903e-09 1.650654e-06 -380.27259 0 209000 -380.27259 -380.27259 4.9966032e-09 1.2822754e-08 3.4837109e-09 -1.3166547e-09 -380.27259 0 209049 -380.27259 -380.27259 -5.4593081e-09 -6.6808489e-09 -3.0502815e-09 -6.6467939e-09 -380.27259 0 Loop time of 1.35688 on 1 procs for 790 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.27254622 -380.272586321 -380.272586321 Force two-norm initial, final = 0.0594367 9.515e-12 Force max component initial, final = 0.041737 5.83593e-12 Final line search alpha, max atom move = 1 5.83593e-12 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2272 | 1.2272 | 1.2272 | 0.0 | 90.44 Neigh | 0.0076871 | 0.0076871 | 0.0076871 | 0.0 | 0.57 Comm | 0.030032 | 0.030032 | 0.030032 | 0.0 | 2.21 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.02 Modify | 0.00091314 | 0.00091314 | 0.00091314 | 0.0 | 0.07 Other | | 0.09083 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 209049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209049 -380.29333 -380.29333 -62.982369 193.21595 -125.43287 -256.73019 -380.29333 0 209100 -380.29361 -380.29361 -1.0188855 -0.5422798 -1.8235847 -0.69079205 -380.29361 0 209200 -380.29362 -380.29362 2.067409 3.759556 4.2920135 -1.8493425 -380.29362 0 209300 -380.29362 -380.29362 2.19562 0.071278631 0.46381341 6.0517679 -380.29362 0 209400 -380.29362 -380.29362 -0.0036976031 0.029308914 0.032423892 -0.072825615 -380.29362 0 209500 -380.29362 -380.29362 -0.052954416 -0.041404583 -0.042280529 -0.075178135 -380.29362 0 209600 -380.29362 -380.29362 -0.032335325 -0.016961887 -0.032981242 -0.047062846 -380.29362 0 209700 -380.29362 -380.29362 -0.0015061688 -0.00047266357 -0.014070544 0.010024701 -380.29362 0 209800 -380.29362 -380.29362 5.2132894e-05 5.3199321e-05 4.9576698e-05 5.3622662e-05 -380.29362 0 209900 -380.29362 -380.29362 5.103178e-08 1.677375e-07 -1.1956224e-07 1.0492008e-07 -380.29362 0 209944 -380.29362 -380.29362 8.9474126e-09 1.3640461e-08 -3.9304608e-09 1.7132237e-08 -380.29362 0 Loop time of 1.58766 on 1 procs for 895 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.293330099 -380.293619572 -380.293619572 Force two-norm initial, final = 0.305626 2.0606e-11 Force max component initial, final = 0.224261 1.49666e-11 Final line search alpha, max atom move = 1 1.49666e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4189 | 1.4189 | 1.4189 | 0.0 | 89.37 Neigh | 0.025185 | 0.025185 | 0.025185 | 0.0 | 1.59 Comm | 0.03552 | 0.03552 | 0.03552 | 0.0 | 2.24 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.01 Modify | 0.00102 | 0.00102 | 0.00102 | 0.0 | 0.06 Other | | 0.1068 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 209944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209944 -380.33414 -380.33414 -113.79663 304.48926 -206.26391 -439.61523 -380.33414 0 210000 -380.33488 -380.33488 -13.797436 -3.509862 -15.649575 -22.232872 -380.33488 0 210100 -380.33491 -380.33491 -0.90270126 -2.7169286 -2.0564538 2.0652787 -380.33491 0 210200 -380.33491 -380.33491 1.0843891 -0.43027974 0.88941756 2.7940294 -380.33491 0 210300 -380.33491 -380.33491 0.003792179 0.064332046 -0.05872524 0.0057697312 -380.33491 0 210400 -380.33491 -380.33491 -0.0014458353 -0.0016786952 -0.0017602625 -0.00089854824 -380.33491 0 210500 -380.33491 -380.33491 2.3332862e-07 -2.749078e-07 2.2667714e-06 -1.2918777e-06 -380.33491 0 210600 -380.33491 -380.33491 -4.7874362e-09 3.3131369e-09 1.2807594e-08 -3.048304e-08 -380.33491 0 210693 -380.33491 -380.33491 -5.3597458e-09 -2.5287461e-09 -4.6298977e-09 -8.9205934e-09 -380.33491 0 Loop time of 1.37891 on 1 procs for 749 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.334138274 -380.334913576 -380.334913576 Force two-norm initial, final = 0.50767 1.08557e-11 Force max component initial, final = 0.383992 7.79288e-12 Final line search alpha, max atom move = 1 7.79288e-12 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.202 | 1.202 | 1.202 | 0.0 | 87.17 Neigh | 0.055343 | 0.055343 | 0.055343 | 0.0 | 4.01 Comm | 0.0321 | 0.0321 | 0.0321 | 0.0 | 2.33 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00085139 | 0.00085139 | 0.00085139 | 0.0 | 0.06 Other | | 0.08849 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 210693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210693 -380.38991 -380.38991 -226.12997 210.84075 -290.74308 -598.48758 -380.38991 0 210700 -380.39078 -380.39078 -28.426216 -9.4704447 -111.85348 36.045273 -380.39078 0 210800 -380.39126 -380.39126 6.5445941 1.4064355 8.4486313 9.7787156 -380.39126 0 210900 -380.39127 -380.39127 1.856848 1.067491 3.1320833 1.3709697 -380.39127 0 211000 -380.39127 -380.39127 -0.2214712 0.093554827 -1.1013762 0.34340774 -380.39127 0 211100 -380.39127 -380.39127 0.050548374 0.058926095 0.053305236 0.039413791 -380.39127 0 211200 -380.39127 -380.39127 -0.0041109828 -0.0039287605 -0.0038555667 -0.0045486213 -380.39127 0 211270 -380.39127 -380.39127 0.00052002343 -0.0017462698 0.0027569491 0.00054939106 -380.39127 0 Loop time of 1.07693 on 1 procs for 577 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.389909683 -380.391271302 -380.391271302 Force two-norm initial, final = 0.620542 2.90188e-06 Force max component initial, final = 0.522708 2.40762e-06 Final line search alpha, max atom move = 1 2.40762e-06 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90606 | 0.90606 | 0.90606 | 0.0 | 84.13 Neigh | 0.076734 | 0.076734 | 0.076734 | 0.0 | 7.13 Comm | 0.026708 | 0.026708 | 0.026708 | 0.0 | 2.48 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.01 Modify | 0.00060654 | 0.00060654 | 0.00060654 | 0.0 | 0.06 Other | | 0.06668 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 Neighbor list builds = 102 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 : 211270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211270 -380.45538 -380.45538 -303.94147 102.65111 -367.17357 -647.30194 -380.45538 0 211300 -380.45671 -380.45671 91.233027 63.155916 107.02579 103.51737 -380.45671 0 211400 -380.45684 -380.45684 -5.5271497 -3.1032642 9.5376154 -23.0158 -380.45684 0 211500 -380.45685 -380.45685 -3.4382921 -5.1954151 -6.840636 1.7211748 -380.45685 0 211600 -380.45685 -380.45685 2.7340623 2.7135197 2.5681893 2.920478 -380.45685 0 211700 -380.45685 -380.45685 0.0081232684 0.018698882 0.027366785 -0.021695861 -380.45685 0 211800 -380.45685 -380.45685 0.00058474213 0.00070139287 0.00084876874 0.00020406476 -380.45685 0 211900 -380.45685 -380.45685 5.5112098e-05 3.4507011e-05 5.205168e-05 7.8777604e-05 -380.45685 0 212000 -380.45685 -380.45685 1.3957022e-07 -4.9729544e-06 -9.1599828e-06 1.4551648e-05 -380.45685 0 212100 -380.45685 -380.45685 -2.3443817e-08 -1.1232863e-08 -1.4231064e-08 -4.4867524e-08 -380.45685 0 212200 -380.45685 -380.45685 4.1353855e-09 2.4032172e-09 2.8080702e-09 7.194869e-09 -380.45685 0 212207 -380.45685 -380.45685 9.4760134e-10 1.2373938e-09 3.1122613e-09 -1.5068511e-09 -380.45685 0 Loop time of 1.76863 on 1 procs for 937 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.455381009 -380.456850261 -380.456850261 Force two-norm initial, final = 0.667809 3.76294e-12 Force max component initial, final = 0.565238 2.71739e-12 Final line search alpha, max atom move = 1 2.71739e-12 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4662 | 1.4662 | 1.4662 | 0.0 | 82.90 Neigh | 0.14737 | 0.14737 | 0.14737 | 0.0 | 8.33 Comm | 0.044122 | 0.044122 | 0.044122 | 0.0 | 2.49 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.01 Modify | 0.00098062 | 0.00098062 | 0.00098062 | 0.0 | 0.06 Other | | 0.1097 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 Neighbor list builds = 204 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212207 -380.52118 -380.52118 -286.64284 92.763658 -425.30411 -527.38806 -380.52118 0 212300 -380.52205 -380.52205 -22.145071 -39.840662 6.8395507 -33.4341 -380.52205 0 212400 -380.52206 -380.52206 1.6580667 1.4759167 0.76577411 2.7325092 -380.52206 0 212500 -380.52206 -380.52206 0.17849576 -0.1526118 0.31908945 0.36900963 -380.52206 0 212600 -380.52206 -380.52206 -0.037915104 0.19307602 0.02046682 -0.32728816 -380.52206 0 212700 -380.52206 -380.52206 -0.034790708 -0.039205577 -0.027731192 -0.037435355 -380.52206 0 212800 -380.52206 -380.52206 -0.00043428027 -0.0013829542 -0.00092708754 0.0010072009 -380.52206 0 212900 -380.52206 -380.52206 -2.402617e-06 2.4247104e-05 -3.3353084e-05 1.8981282e-06 -380.52206 0 213000 -380.52206 -380.52206 9.7853539e-09 -4.6400478e-08 -1.0725344e-08 8.6481884e-08 -380.52206 0 213086 -380.52206 -380.52206 -6.2791357e-10 1.3842407e-09 -1.7146916e-09 -1.5532899e-09 -380.52206 0 Loop time of 1.51092 on 1 procs for 879 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.521184308 -380.522059351 -380.522059351 Force two-norm initial, final = 0.604824 3.66416e-12 Force max component initial, final = 0.460424 1.49696e-12 Final line search alpha, max atom move = 1 1.49696e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3364 | 1.3364 | 1.3364 | 0.0 | 88.45 Neigh | 0.043912 | 0.043912 | 0.043912 | 0.0 | 2.91 Comm | 0.034353 | 0.034353 | 0.034353 | 0.0 | 2.27 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00097752 | 0.00097752 | 0.00097752 | 0.0 | 0.06 Other | | 0.09514 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 213086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213086 -380.57469 -380.57469 -163.19929 248.9792 -431.76894 -306.80812 -380.57469 0 213100 -380.57495 -380.57495 35.040298 51.984628 38.010176 15.126091 -380.57495 0 213200 -380.575 -380.575 -0.74795102 1.9581578 -2.2999845 -1.9020264 -380.575 0 213300 -380.575 -380.575 1.4788853 0.62043602 1.9981329 1.8180869 -380.575 0 213400 -380.575 -380.575 0.0082156266 0.016670927 -0.0059705484 0.013946502 -380.575 0 213500 -380.575 -380.575 1.0156638e-05 3.7517097e-05 -2.8041469e-05 2.0994286e-05 -380.575 0 213600 -380.575 -380.575 1.3498303e-07 1.6439163e-07 6.0632048e-07 -3.6576302e-07 -380.575 0 213663 -380.575 -380.575 -3.0175782e-09 -4.418301e-09 -2.0364362e-09 -2.5979973e-09 -380.575 0 Loop time of 0.978507 on 1 procs for 577 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.574687549 -380.575000605 -380.575000605 Force two-norm initial, final = 0.513167 7.69316e-12 Force max component initial, final = 0.376874 3.85513e-12 Final line search alpha, max atom move = 1 3.85513e-12 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87225 | 0.87225 | 0.87225 | 0.0 | 89.14 Neigh | 0.020931 | 0.020931 | 0.020931 | 0.0 | 2.14 Comm | 0.022017 | 0.022017 | 0.022017 | 0.0 | 2.25 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.07 Other | | 0.06249 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 213663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213663 -380.60627 -380.60627 -16.408066 448.57971 -395.15891 -102.645 -380.60627 0 213700 -380.60642 -380.60642 -4.2787937 -0.10284591 -6.0878303 -6.645705 -380.60642 0 213800 -380.60642 -380.60642 -0.69900911 3.6238861 -0.60958607 -5.1113273 -380.60642 0 213900 -380.60643 -380.60643 0.0099697585 0.055687513 0.07939326 -0.1051715 -380.60643 0 213987 -380.60643 -380.60643 -0.020470131 -0.020745615 -0.00023790774 -0.04042687 -380.60643 0 Loop time of 0.537688 on 1 procs for 324 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.606267507 -380.606426433 -380.606426433 Force two-norm initial, final = 0.529628 3.97341e-05 Force max component initial, final = 0.391506 3.52846e-05 Final line search alpha, max atom move = 1 3.52846e-05 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4797 | 0.4797 | 0.4797 | 0.0 | 89.21 Neigh | 0.012286 | 0.012286 | 0.012286 | 0.0 | 2.29 Comm | 0.011853 | 0.011853 | 0.011853 | 0.0 | 2.20 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.06 Other | | 0.03343 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 213987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213987 -380.61192 -380.61192 115.82751 599.83895 -341.95418 89.597763 -380.61192 0 214000 -380.61211 -380.61211 -2.0696258 -5.4057504 -2.5271079 1.7239809 -380.61211 0 214100 -380.61212 -380.61212 -1.394835 -1.5309232 -1.4636757 -1.189906 -380.61212 0 214200 -380.61212 -380.61212 -0.048687393 0.087379458 -0.047130767 -0.18631087 -380.61212 0 214300 -380.61212 -380.61212 0.0090627619 0.0092783644 0.0074192903 0.010490631 -380.61212 0 214400 -380.61212 -380.61212 -4.1029153e-05 0.001089678 -0.001057898 -0.00015486749 -380.61212 0 214500 -380.61212 -380.61212 5.7792399e-08 7.0840938e-07 2.4651399e-07 -7.8154617e-07 -380.61212 0 214600 -380.61212 -380.61212 -3.4273761e-08 -5.5082447e-08 -6.819538e-09 -4.0919296e-08 -380.61212 0 214652 -380.61212 -380.61212 6.9194273e-10 4.955493e-10 3.643978e-09 -2.0636991e-09 -380.61212 0 Loop time of 1.13125 on 1 procs for 665 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.611923703 -380.612123824 -380.612123824 Force two-norm initial, final = 0.608092 4.06125e-12 Force max component initial, final = 0.523514 3.18159e-12 Final line search alpha, max atom move = 1 3.18159e-12 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0226 | 1.0226 | 1.0226 | 0.0 | 90.39 Neigh | 0.010256 | 0.010256 | 0.010256 | 0.0 | 0.91 Comm | 0.024681 | 0.024681 | 0.024681 | 0.0 | 2.18 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.06 Other | | 0.07289 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 214652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214652 -380.59099 -380.59099 208.09826 646.46521 -290.20032 268.02988 -380.59099 0 214700 -380.59135 -380.59135 22.637606 32.748472 14.388557 20.775789 -380.59135 0 214800 -380.59137 -380.59137 -0.034524553 0.047737886 0.27595852 -0.42727006 -380.59137 0 214900 -380.59137 -380.59137 -0.025134746 -0.053208007 0.018034516 -0.040230747 -380.59137 0 215000 -380.59137 -380.59137 -0.0020025193 -0.0023915918 -0.0014013391 -0.002214627 -380.59137 0 215100 -380.59137 -380.59137 2.0192933e-07 3.3371689e-07 2.4489891e-07 2.7172191e-08 -380.59137 0 215200 -380.59137 -380.59137 -2.2678455e-09 -8.8226882e-09 2.9366964e-09 -9.1754473e-10 -380.59137 0 215221 -380.59137 -380.59137 7.8587409e-09 3.91359e-09 1.2533317e-08 7.1293156e-09 -380.59137 0 Loop time of 0.930201 on 1 procs for 569 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.590987 -380.591365758 -380.591365758 Force two-norm initial, final = 0.662943 1.38825e-11 Force max component initial, final = 0.564251 1.09445e-11 Final line search alpha, max atom move = 1 1.09445e-11 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83204 | 0.83204 | 0.83204 | 0.0 | 89.45 Neigh | 0.018943 | 0.018943 | 0.018943 | 0.0 | 2.04 Comm | 0.020536 | 0.020536 | 0.020536 | 0.0 | 2.21 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 0.06 Other | | 0.05803 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 215221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215221 -380.54422 -380.54422 233.19814 555.43389 -262.4394 406.59992 -380.54422 0 215300 -380.54484 -380.54484 2.9841408 -7.6713777 28.02994 -11.40614 -380.54484 0 215400 -380.54485 -380.54485 0.54459123 0.26011546 -0.33765362 1.7113119 -380.54485 0 215500 -380.54485 -380.54485 -0.17040233 0.39968203 0.21292382 -1.1238128 -380.54485 0 215600 -380.54485 -380.54485 -1.7767284 -3.7528841 -1.695377 0.11807588 -380.54485 0 215700 -380.54485 -380.54485 -0.0084099856 -0.019930931 -0.0038099918 -0.0014890337 -380.54485 0 215785 -380.54485 -380.54485 0.00091218482 0.0014540949 0.00064639762 0.00063606191 -380.54485 0 Loop time of 0.992672 on 1 procs for 564 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.544218789 -380.54485291 -380.54485291 Force two-norm initial, final = 0.646829 1.54876e-06 Force max component initial, final = 0.484868 1.26918e-06 Final line search alpha, max atom move = 1 1.26918e-06 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86555 | 0.86555 | 0.86555 | 0.0 | 87.19 Neigh | 0.041667 | 0.041667 | 0.041667 | 0.0 | 4.20 Comm | 0.022838 | 0.022838 | 0.022838 | 0.0 | 2.30 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.06 Other | | 0.06194 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 215785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215785 -380.47223 -380.47223 182.40418 341.46645 -274.26609 480.01219 -380.47223 0 215800 -380.47288 -380.47288 143.7193 172.88748 171.64575 86.624671 -380.47288 0 215900 -380.47303 -380.47303 5.1495392 5.2834674 3.0164924 7.1486577 -380.47303 0 216000 -380.47304 -380.47304 -0.3580298 -0.48189554 -0.21739946 -0.37479439 -380.47304 0 216058 -380.47304 -380.47304 -0.00086296333 -0.0055027162 0.0021311464 0.00078267983 -380.47304 0 Loop time of 0.533777 on 1 procs for 273 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.472226516 -380.473035963 -380.473035963 Force two-norm initial, final = 0.573196 6.28523e-06 Force max component initial, final = 0.419101 4.80431e-06 Final line search alpha, max atom move = 1 4.80431e-06 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42895 | 0.42895 | 0.42895 | 0.0 | 80.36 Neigh | 0.058801 | 0.058801 | 0.058801 | 0.0 | 11.02 Comm | 0.013929 | 0.013929 | 0.013929 | 0.0 | 2.61 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.05 Other | | 0.03176 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5913 ave 5913 max 5913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35954 ave 35954 max 35954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35954 Ave neighs/atom = 309.948 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 : 216058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216058 -380.37582 -380.37582 128.5354 125.3034 -263.2739 523.57671 -380.37582 0 216100 -380.37674 -380.37674 28.677928 -18.822434 45.049277 59.806942 -380.37674 0 216200 -380.37679 -380.37679 1.8839811 2.0410696 -6.3233588 9.9342324 -380.37679 0 216300 -380.37679 -380.37679 0.3665985 1.7471229 1.3714891 -2.0188165 -380.37679 0 216400 -380.37679 -380.37679 1.2515814 1.4595956 0.38370239 1.9114463 -380.37679 0 216500 -380.37679 -380.37679 0.0013151508 -0.00015184625 -0.0025452928 0.0066425915 -380.37679 0 216600 -380.37679 -380.37679 -0.0057398681 -0.0014445075 -0.037865266 0.022090169 -380.37679 0 216700 -380.37679 -380.37679 0.0013357309 0.00026744221 0.00042076131 0.0033189891 -380.37679 0 216800 -380.37679 -380.37679 -6.1811177e-05 -0.00064250936 -0.0013328837 0.0017899595 -380.37679 0 216900 -380.37679 -380.37679 5.7778202e-07 -2.6247682e-06 2.5402961e-06 1.8178182e-06 -380.37679 0 217000 -380.37679 -380.37679 4.6443154e-09 -1.8494056e-08 1.7465336e-08 1.4961666e-08 -380.37679 0 217071 -380.37679 -380.37679 -9.6510294e-09 -1.9436425e-08 -1.1570589e-09 -8.3596044e-09 -380.37679 0 Loop time of 2.52871 on 1 procs for 1013 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 = -380.375822155 -380.376790652 -380.376790652 Force two-norm initial, final = 0.531481 1.93716e-11 Force max component initial, final = 0.457204 1.69738e-11 Final line search alpha, max atom move = 1 1.69738e-11 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.194 | 2.194 | 2.194 | 0.0 | 86.76 Neigh | 0.12039 | 0.12039 | 0.12039 | 0.0 | 4.76 Comm | 0.055456 | 0.055456 | 0.055456 | 0.0 | 2.19 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.01 Modify | 0.0098839 | 0.0098839 | 0.0098839 | 0.0 | 0.39 Other | | 0.1488 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 Neighbor list builds = 62 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 217071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217071 -380.25797 -380.25797 85.055882 -65.21076 -229.31089 549.6893 -380.25797 0 217100 -380.25905 -380.25905 -12.991848 -1.7372668 -8.8943076 -28.343971 -380.25905 0 217200 -380.25915 -380.25915 3.8748487 5.7240762 2.2383994 3.6620704 -380.25915 0 217300 -380.25915 -380.25915 0.1463761 0.13661968 0.1347545 0.16775413 -380.25915 0 217400 -380.25915 -380.25915 -0.017481038 -0.048372424 0.020203869 -0.02427456 -380.25915 0 217500 -380.25915 -380.25915 -0.0045817286 0.032253547 -0.040267637 -0.0057310955 -380.25915 0 217600 -380.25915 -380.25915 -0.0003058824 -0.00021634887 -0.00033760083 -0.00036369751 -380.25915 0 217700 -380.25915 -380.25915 -7.3875704e-07 1.3316962e-06 -4.1220201e-07 -3.1357653e-06 -380.25915 0 217800 -380.25915 -380.25915 -6.2015196e-08 -6.4934768e-08 -5.8257613e-08 -6.2853208e-08 -380.25915 0 217900 -380.25915 -380.25915 -1.4514151e-09 -1.1716897e-08 1.2261097e-08 -4.8984446e-09 -380.25915 0 217961 -380.25915 -380.25915 1.4323191e-08 1.8788855e-08 1.0579352e-08 1.3601365e-08 -380.25915 0 Loop time of 2.01573 on 1 procs for 890 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 = -380.257966174 -380.259149975 -380.259149975 Force two-norm initial, final = 0.534076 2.37776e-11 Force max component initial, final = 0.480063 1.64118e-11 Final line search alpha, max atom move = 1 1.64118e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8145 | 1.8145 | 1.8145 | 0.0 | 90.02 Neigh | 0.042815 | 0.042815 | 0.042815 | 0.0 | 2.12 Comm | 0.039379 | 0.039379 | 0.039379 | 0.0 | 1.95 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.01 Modify | 0.0010726 | 0.0010726 | 0.0010726 | 0.0 | 0.05 Other | | 0.1177 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 217961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217961 -380.12303 -380.12303 43.160982 -239.9187 -200.51824 569.91989 -380.12303 0 218000 -380.12455 -380.12455 54.006311 6.3780097 -7.0354497 162.67637 -380.12455 0 218100 -380.12462 -380.12462 0.17432128 0.97141128 4.2169744 -4.6654219 -380.12462 0 218200 -380.12462 -380.12462 -0.2296461 -0.22506067 -0.048911937 -0.41496568 -380.12462 0 218263 -380.12462 -380.12462 -0.0023099245 0.0014591819 0.00063669047 -0.0090256459 -380.12462 0 Loop time of 0.947398 on 1 procs for 302 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 = -380.123031688 -380.124620728 -380.124620728 Force two-norm initial, final = 0.581923 1.676e-05 Force max component initial, final = 0.497778 7.8811e-06 Final line search alpha, max atom move = 1 7.8811e-06 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77446 | 0.77446 | 0.77446 | 0.0 | 81.75 Neigh | 0.058052 | 0.058052 | 0.058052 | 0.0 | 6.13 Comm | 0.032286 | 0.032286 | 0.032286 | 0.0 | 3.41 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.04 Other | | 0.08216 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 218263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218263 -379.97606 -379.97606 -2.3845601 -408.34207 -185.13779 586.32618 -379.97606 0 218300 -379.97812 -379.97812 -25.183304 -3.7470296 -22.234642 -49.568241 -379.97812 0 218400 -379.97828 -379.97828 -0.93801313 -6.2575474 -1.5560405 4.9995486 -379.97828 0 218500 -379.97829 -379.97829 -0.14852171 0.69309372 0.63196299 -1.7706218 -379.97829 0 218600 -379.97829 -379.97829 0.048293203 0.11494825 0.067170083 -0.037238728 -379.97829 0 218700 -379.97829 -379.97829 -0.0088680085 0.015892845 -0.015535769 -0.026961101 -379.97829 0 218800 -379.97829 -379.97829 2.4241127e-05 0.00056310255 0.000124074 -0.00061445317 -379.97829 0 218900 -379.97829 -379.97829 9.464369e-06 1.0379238e-05 8.5560996e-06 9.4577692e-06 -379.97829 0 219000 -379.97829 -379.97829 2.7213026e-07 2.8046072e-07 7.6412826e-08 4.5951723e-07 -379.97829 0 219100 -379.97829 -379.97829 1.2189466e-08 2.4926904e-09 1.7277439e-08 1.679827e-08 -379.97829 0 219130 -379.97829 -379.97829 -2.3342502e-09 1.0567495e-09 -6.6414827e-09 -1.4180174e-09 -379.97829 0 Loop time of 1.87201 on 1 procs for 867 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 = -379.976063394 -379.978286537 -379.978286537 Force two-norm initial, final = 0.662512 6.58829e-12 Force max component initial, final = 0.51215 5.80176e-12 Final line search alpha, max atom move = 1 5.80176e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6209 | 1.6209 | 1.6209 | 0.0 | 86.58 Neigh | 0.061764 | 0.061764 | 0.061764 | 0.0 | 3.30 Comm | 0.064651 | 0.064651 | 0.064651 | 0.0 | 3.45 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.01 Modify | 0.00091529 | 0.00091529 | 0.00091529 | 0.0 | 0.05 Other | | 0.1236 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 219130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219130 -379.82334 -379.82334 0.045677406 -452.07494 -139.19605 591.40802 -379.82334 0 219200 -379.8262 -379.8262 -12.315163 -16.533493 -3.3706661 -17.041329 -379.8262 0 219300 -379.82623 -379.82623 0.30482687 0.41692389 0.31173896 0.18581777 -379.82623 0 219400 -379.82623 -379.82623 -0.0084042273 -0.016225053 -0.023041175 0.014053547 -379.82623 0 219500 -379.82623 -379.82623 -0.0088057399 -0.0074478079 -0.008694203 -0.010275209 -379.82623 0 219517 -379.82623 -379.82623 -0.00071147095 -0.0029795929 -0.00042416058 0.0012693406 -379.82623 0 Loop time of 0.753237 on 1 procs for 387 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.823341845 -379.826227426 -379.826227426 Force two-norm initial, final = 0.684093 4.65529e-06 Force max component initial, final = 0.516633 2.60406e-06 Final line search alpha, max atom move = 1 2.60406e-06 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65072 | 0.65072 | 0.65072 | 0.0 | 86.39 Neigh | 0.040258 | 0.040258 | 0.040258 | 0.0 | 5.34 Comm | 0.017099 | 0.017099 | 0.017099 | 0.0 | 2.27 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00039148 | 0.00039148 | 0.00039148 | 0.0 | 0.05 Other | | 0.04468 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 219517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219517 -379.67301 -379.67301 51.912986 -373.3498 -64.995374 594.08413 -379.67301 0 219600 -379.67645 -379.67645 -6.8753252 -15.959842 -11.960679 7.2945458 -379.67645 0 219700 -379.67646 -379.67646 2.159635 0.78649534 1.4565806 4.235829 -379.67646 0 219800 -379.67646 -379.67646 1.9083272 4.0272555 3.0135797 -1.3158536 -379.67646 0 219900 -379.67646 -379.67646 1.1655401 1.2864454 2.5913609 -0.3811861 -379.67646 0 220000 -379.67646 -379.67646 -0.012862979 -0.09310225 0.027875979 0.026637333 -379.67646 0 220100 -379.67646 -379.67646 -0.00091391192 -0.0015490897 0.0010209863 -0.0022136324 -379.67646 0 220200 -379.67646 -379.67646 -0.0011850208 -8.0643042e-05 -0.001741096 -0.0017333234 -379.67646 0 220300 -379.67646 -379.67646 -2.6164285e-06 -3.5740232e-06 -2.0314763e-06 -2.2437859e-06 -379.67646 0 220400 -379.67646 -379.67646 5.9535873e-10 9.8640453e-10 -1.4388658e-09 2.2385375e-09 -379.67646 0 220428 -379.67646 -379.67646 -6.4374221e-09 -3.5760192e-09 -5.9150186e-09 -9.8212284e-09 -379.67646 0 Loop time of 2.01911 on 1 procs for 911 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 = -379.673012358 -379.676462139 -379.676462139 Force two-norm initial, final = 0.643739 1.07136e-11 Force max component initial, final = 0.519039 8.57897e-12 Final line search alpha, max atom move = 1 8.57897e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7892 | 1.7892 | 1.7892 | 0.0 | 88.61 Neigh | 0.063913 | 0.063913 | 0.063913 | 0.0 | 3.17 Comm | 0.038528 | 0.038528 | 0.038528 | 0.0 | 1.91 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.00095892 | 0.00095892 | 0.00095892 | 0.0 | 0.05 Other | | 0.1264 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35867 ave 35867 max 35867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35867 Ave neighs/atom = 309.198 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 : 220428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220428 -379.53399 -379.53399 117.57423 -256.52043 7.5350007 601.70812 -379.53399 0 220500 -379.53765 -379.53765 -71.550844 -77.138911 -86.147621 -51.365999 -379.53765 0 220600 -379.53781 -379.53781 -0.8681023 -6.1481551 -2.3286627 5.8725108 -379.53781 0 220700 -379.53781 -379.53781 3.4639546 3.1390978 2.173687 5.0790791 -379.53781 0 220800 -379.53781 -379.53781 0.031785202 -0.020872578 0.010263727 0.10596446 -379.53781 0 220900 -379.53781 -379.53781 -0.073042812 -0.13147506 -0.16743209 0.079778718 -379.53781 0 221000 -379.53781 -379.53781 -0.058024762 -0.05020245 -0.11586426 -0.0080075763 -379.53781 0 221100 -379.53781 -379.53781 -0.0084899097 -0.0032479258 -0.045347073 0.023125269 -379.53781 0 221200 -379.53781 -379.53781 0.00033330347 -0.0034323533 0.0044044794 2.7784387e-05 -379.53781 0 221300 -379.53781 -379.53781 1.8019039e-05 1.5689057e-05 3.5874343e-05 2.4937178e-06 -379.53781 0 221393 -379.53781 -379.53781 1.2468704e-08 -1.2632982e-08 1.5500232e-07 -1.0496322e-07 -379.53781 0 Loop time of 2.00181 on 1 procs for 965 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 = -379.533989014 -379.53781227 -379.53781227 Force two-norm initial, final = 0.602598 1.76585e-10 Force max component initial, final = 0.525816 1.35481e-10 Final line search alpha, max atom move = 1 1.35481e-10 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6879 | 1.6879 | 1.6879 | 0.0 | 84.32 Neigh | 0.13656 | 0.13656 | 0.13656 | 0.0 | 6.82 Comm | 0.046279 | 0.046279 | 0.046279 | 0.0 | 2.31 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.0010757 | 0.0010757 | 0.0010757 | 0.0 | 0.05 Other | | 0.1298 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35875 ave 35875 max 35875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35875 Ave neighs/atom = 309.267 Neighbor list builds = 180 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 221393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221393 -379.41464 -379.41464 175.02611 -155.91126 64.183879 616.80572 -379.41464 0 221400 -379.41703 -379.41703 -34.510477 -51.08123 -45.219193 -7.2310063 -379.41703 0 221500 -379.41858 -379.41858 -26.792619 -24.741272 -26.506008 -29.130576 -379.41858 0 221600 -379.41859 -379.41859 0.50073281 1.3963562 3.8120973 -3.7062551 -379.41859 0 221700 -379.41859 -379.41859 -0.17425494 1.9316848 0.12980976 -2.5842594 -379.41859 0 221800 -379.41859 -379.41859 -0.25871344 -1.5964994 0.32518528 0.49517384 -379.41859 0 221900 -379.41859 -379.41859 0.0021365433 0.013071818 0.02917499 -0.035837178 -379.41859 0 222000 -379.41859 -379.41859 -6.8285134e-05 -0.0045182604 2.0805819e-05 0.0042925992 -379.41859 0 222100 -379.41859 -379.41859 -4.5704429e-07 5.9074136e-06 -8.1477906e-06 8.6924408e-07 -379.41859 0 222106 -379.41859 -379.41859 -0.0002493962 -0.00048002294 -9.7250395e-05 -0.00017091527 -379.41859 0 Loop time of 2.12484 on 1 procs for 713 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 = -379.414643538 -379.418589554 -379.418589554 Force two-norm initial, final = 0.587413 4.56872e-07 Force max component initial, final = 0.539186 4.19858e-07 Final line search alpha, max atom move = 1 4.19858e-07 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8441 | 1.8441 | 1.8441 | 0.0 | 86.79 Neigh | 0.1147 | 0.1147 | 0.1147 | 0.0 | 5.40 Comm | 0.0501 | 0.0501 | 0.0501 | 0.0 | 2.36 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.01 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.04 Other | | 0.1149 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35871 ave 35871 max 35871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35871 Ave neighs/atom = 309.233 Neighbor list builds = 128 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 : 222106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222106 -379.32114 -379.32114 197.10562 -127.80157 101.19939 617.91904 -379.32114 0 222200 -379.32469 -379.32469 -98.013132 -111.43737 -106.53764 -76.064385 -379.32469 0 222300 -379.32473 -379.32473 -1.8177277 -1.9712022 -0.70663819 -2.7753427 -379.32473 0 222400 -379.32473 -379.32473 -2.211908 -2.6426124 -2.2499995 -1.7431122 -379.32473 0 222500 -379.32474 -379.32474 -0.032894968 -0.83786887 0.94764207 -0.20845811 -379.32474 0 222600 -379.32474 -379.32474 -0.061248483 -0.46212467 0.57430816 -0.29592894 -379.32474 0 222700 -379.32474 -379.32474 -0.22507781 -0.12011002 -0.29516123 -0.25996218 -379.32474 0 222800 -379.32474 -379.32474 -0.0007084974 0.0014773821 0.0038798767 -0.007482751 -379.32474 0 222829 -379.32474 -379.32474 -2.3542587e-05 0.0044405871 0.0059406849 -0.0104519 -379.32474 0 Loop time of 1.83516 on 1 procs for 723 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 = -379.321144621 -379.324736727 -379.324736727 Force two-norm initial, final = 0.580215 1.12588e-05 Force max component initial, final = 0.54039 9.14026e-06 Final line search alpha, max atom move = 1 9.14026e-06 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5855 | 1.5855 | 1.5855 | 0.0 | 86.39 Neigh | 0.074482 | 0.074482 | 0.074482 | 0.0 | 4.06 Comm | 0.032963 | 0.032963 | 0.032963 | 0.0 | 1.80 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00088978 | 0.00088978 | 0.00088978 | 0.0 | 0.05 Other | | 0.1412 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35856 ave 35856 max 35856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35856 Ave neighs/atom = 309.103 Neighbor list builds = 104 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 222829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222829 -379.25437 -379.25437 125.25317 -277.96938 111.98618 541.74269 -379.25437 0 222900 -379.25668 -379.25668 66.8826 93.450068 18.744821 88.45291 -379.25668 0 223000 -379.25671 -379.25671 0.15624426 -0.96509439 0.18191604 1.2519111 -379.25671 0 223100 -379.25671 -379.25671 0.036296158 0.03826264 0.039951266 0.03067457 -379.25671 0 223200 -379.25671 -379.25671 0.0060672759 0.0076723658 0.00707179 0.0034576718 -379.25671 0 223300 -379.25671 -379.25671 1.9926963e-05 9.7895801e-06 3.2252135e-05 1.7739174e-05 -379.25671 0 223400 -379.25671 -379.25671 -3.649741e-07 -4.5061279e-07 -3.6656128e-07 -2.7774823e-07 -379.25671 0 Loop time of 1.16876 on 1 procs for 571 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 = -379.25437453 -379.256713364 -379.256713364 Force two-norm initial, final = 0.553018 5.64745e-10 Force max component initial, final = 0.473996 3.94499e-10 Final line search alpha, max atom move = 1 3.94499e-10 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0105 | 1.0105 | 1.0105 | 0.0 | 86.46 Neigh | 0.063007 | 0.063007 | 0.063007 | 0.0 | 5.39 Comm | 0.025018 | 0.025018 | 0.025018 | 0.0 | 2.14 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.06 Other | | 0.06944 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 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 : 223400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223400 -379.20962 -379.20962 36.301643 -390.41897 88.106102 411.2178 -379.20962 0 223500 -379.21073 -379.21073 -2.2061944 16.442355 -18.448109 -4.6128291 -379.21073 0 223600 -379.21074 -379.21074 0.67737585 3.9976579 -1.8027431 -0.16278721 -379.21074 0 223700 -379.21074 -379.21074 0.20381011 0.06070556 1.0837994 -0.53307466 -379.21074 0 223800 -379.21074 -379.21074 -0.026448573 -0.39386667 0.19223809 0.12228285 -379.21074 0 223900 -379.21074 -379.21074 -0.023651983 -0.0062381667 -0.027681736 -0.037036046 -379.21074 0 224000 -379.21074 -379.21074 -0.0012999959 -0.0018407963 -0.0011653538 -0.00089383756 -379.21074 0 224100 -379.21074 -379.21074 -1.169814e-05 -6.4959698e-06 -4.9529115e-05 2.0930665e-05 -379.21074 0 224200 -379.21074 -379.21074 -1.1900019e-07 -3.7216291e-07 2.2109651e-07 -2.0593418e-07 -379.21074 0 224249 -379.21074 -379.21074 9.7352931e-08 1.2876326e-07 7.7310927e-08 8.59846e-08 -379.21074 0 Loop time of 2.49424 on 1 procs for 849 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 = -379.209622055 -379.210737605 -379.210737605 Force two-norm initial, final = 0.506547 1.51767e-10 Force max component initial, final = 0.359927 1.12758e-10 Final line search alpha, max atom move = 1 1.12758e-10 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1862 | 2.1862 | 2.1862 | 0.0 | 87.65 Neigh | 0.072099 | 0.072099 | 0.072099 | 0.0 | 2.89 Comm | 0.05059 | 0.05059 | 0.05059 | 0.0 | 2.03 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.0010288 | 0.0010288 | 0.0010288 | 0.0 | 0.04 Other | | 0.184 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35798 ave 35798 max 35798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35798 Ave neighs/atom = 308.603 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 : 224249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224249 -379.18541 -379.18541 19.558461 -251.10828 35.657726 274.12594 -379.18541 0 224300 -379.1858 -379.1858 28.314196 75.790857 -34.257264 43.408995 -379.1858 0 224400 -379.18583 -379.18583 4.9904203 10.228193 2.3114864 2.4315819 -379.18583 0 224500 -379.18583 -379.18583 -0.27267839 -0.37989054 -0.12386055 -0.31428408 -379.18583 0 224600 -379.18583 -379.18583 -0.027861335 -0.06544697 -0.025280887 0.0071438523 -379.18583 0 224700 -379.18583 -379.18583 0.0003821346 0.0010450945 0.0005271173 -0.00042580804 -379.18583 0 224800 -379.18583 -379.18583 1.0879757e-06 1.7656536e-06 1.231065e-06 2.6720857e-07 -379.18583 0 224900 -379.18583 -379.18583 1.3317622e-08 6.2914412e-08 -1.6144733e-08 -6.816814e-09 -379.18583 0 224997 -379.18583 -379.18583 -7.6601409e-11 3.7608649e-09 -1.1345867e-09 -2.8560824e-09 -379.18583 0 Loop time of 1.60382 on 1 procs for 748 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.185409533 -379.185832612 -379.185832612 Force two-norm initial, final = 0.328972 7.05166e-12 Force max component initial, final = 0.239987 3.29346e-12 Final line search alpha, max atom move = 1 3.29346e-12 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4142 | 1.4142 | 1.4142 | 0.0 | 88.17 Neigh | 0.035841 | 0.035841 | 0.035841 | 0.0 | 2.23 Comm | 0.036957 | 0.036957 | 0.036957 | 0.0 | 2.30 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00095773 | 0.00095773 | 0.00095773 | 0.0 | 0.06 Other | | 0.1157 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5948 ave 5948 max 5948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35810 ave 35810 max 35810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35810 Ave neighs/atom = 308.707 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 : 224997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224997 -379.18258 -379.18258 33.815591 -5.8369927 -1.8151767 109.09894 -379.18258 0 225000 -379.18259 -379.18259 22.706138 15.021617 15.133278 37.963518 -379.18259 0 225100 -379.18266 -379.18266 -0.011695137 -5.9289336 0.54261871 5.3512295 -379.18266 0 225200 -379.18266 -379.18266 -0.054479693 0.21088532 -1.7798648 1.4055404 -379.18266 0 225300 -379.18266 -379.18266 0.38530109 0.55975912 0.42053265 0.17561151 -379.18266 0 225400 -379.18266 -379.18266 0.00040270336 0.029247082 -0.0012266654 -0.026812306 -379.18266 0 225500 -379.18266 -379.18266 -0.0036431537 -0.0025744088 -0.0041522732 -0.0042027792 -379.18266 0 225600 -379.18266 -379.18266 7.5832922e-05 -0.00026260388 0.00010539063 0.00038471201 -379.18266 0 225700 -379.18266 -379.18266 0.00010781957 0.00012175472 0.00019406154 7.6424548e-06 -379.18266 0 225800 -379.18266 -379.18266 -6.2899325e-07 -8.2176135e-07 -6.3020043e-07 -4.3501797e-07 -379.18266 0 225900 -379.18266 -379.18266 -4.6839665e-10 -1.8439839e-08 2.2198614e-08 -5.1639646e-09 -379.18266 0 225936 -379.18266 -379.18266 1.1618715e-08 -4.2701179e-09 1.655292e-08 2.2573342e-08 -379.18266 0 Loop time of 2.10296 on 1 procs for 939 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 = -379.182582043 -379.182663306 -379.182663306 Force two-norm initial, final = 0.0968594 2.71193e-11 Force max component initial, final = 0.0955242 1.97642e-11 Final line search alpha, max atom move = 1 1.97642e-11 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8639 | 1.8639 | 1.8639 | 0.0 | 88.63 Neigh | 0.058446 | 0.058446 | 0.058446 | 0.0 | 2.78 Comm | 0.041864 | 0.041864 | 0.041864 | 0.0 | 1.99 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.01 Modify | 0.0011568 | 0.0011568 | 0.0011568 | 0.0 | 0.06 Other | | 0.1374 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35810 ave 35810 max 35810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35810 Ave neighs/atom = 308.707 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 225936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225936 -379.20112 -379.20112 38.666707 235.50235 -26.412843 -93.089388 -379.20112 0 226000 -379.20123 -379.20123 -0.31464912 -0.30833938 -0.33683815 -0.29876983 -379.20123 0 226100 -379.20124 -379.20124 -2.0199266 1.436632 -1.7950202 -5.7013917 -379.20124 0 226200 -379.20124 -379.20124 0.2077179 0.13437426 0.81656223 -0.32778278 -379.20124 0 226300 -379.20124 -379.20124 -0.0081002731 -0.02610906 -0.04306258 0.04487082 -379.20124 0 226400 -379.20124 -379.20124 0.00018725585 0.0009574801 -8.7655894e-05 -0.00030805664 -379.20124 0 226500 -379.20124 -379.20124 -5.4181962e-05 -8.1293361e-05 -6.9586683e-05 -1.1665842e-05 -379.20124 0 226600 -379.20124 -379.20124 4.0563705e-06 9.9275826e-06 1.3436334e-05 -1.1194806e-05 -379.20124 0 226700 -379.20124 -379.20124 2.2689032e-08 2.1667695e-08 4.9540771e-08 -3.1413694e-09 -379.20124 0 226750 -379.20124 -379.20124 -4.6862329e-08 -5.5079452e-08 -6.4824203e-08 -2.0683332e-08 -379.20124 0 Loop time of 2.04706 on 1 procs for 814 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 = -379.201117882 -379.201241062 -379.201241062 Force two-norm initial, final = 0.223888 7.7477e-11 Force max component initial, final = 0.206212 5.67644e-11 Final line search alpha, max atom move = 1 5.67644e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7612 | 1.7612 | 1.7612 | 0.0 | 86.04 Neigh | 0.040735 | 0.040735 | 0.040735 | 0.0 | 1.99 Comm | 0.10063 | 0.10063 | 0.10063 | 0.0 | 4.92 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00089741 | 0.00089741 | 0.00089741 | 0.0 | 0.04 Other | | 0.1434 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35814 ave 35814 max 35814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35814 Ave neighs/atom = 308.741 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 : 226750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226750 -379.24026 -379.24026 -5.4889294 378.6698 -64.747767 -330.38882 -379.24026 0 226800 -379.24095 -379.24095 48.095671 40.269471 28.641264 75.376278 -379.24095 0 226900 -379.24099 -379.24099 3.9110833 2.1047859 2.4254551 7.2030089 -379.24099 0 227000 -379.241 -379.241 -3.1979553 -6.6542704 -4.4708912 1.5312957 -379.241 0 227100 -379.241 -379.241 0.36759659 -0.19439812 -0.095558302 1.3927462 -379.241 0 227200 -379.241 -379.241 0.085097295 0.3438621 -0.22024063 0.13167042 -379.241 0 227300 -379.241 -379.241 0.0043066335 0.003651688 0.018029592 -0.00876138 -379.241 0 227400 -379.241 -379.241 0.0019206007 0.00062135424 0.0025076161 0.0026328318 -379.241 0 227500 -379.241 -379.241 3.1321797e-07 -4.49801e-06 -4.7570035e-06 1.0194667e-05 -379.241 0 227600 -379.241 -379.241 -6.9432285e-09 1.2817487e-08 -2.3941791e-09 -3.1252994e-08 -379.241 0 227700 -379.241 -379.241 -1.9987059e-09 -2.1556691e-09 1.9237318e-09 -5.7641805e-09 -379.241 0 227784 -379.241 -379.241 3.4155361e-10 -8.7469583e-10 1.4772857e-09 4.2207096e-10 -379.241 0 Loop time of 2.35305 on 1 procs for 1034 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 = -379.240260552 -379.240995738 -379.240995738 Force two-norm initial, final = 0.446764 2.1069e-12 Force max component initial, final = 0.331569 1.29348e-12 Final line search alpha, max atom move = 1 1.29348e-12 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1366 | 2.1366 | 2.1366 | 0.0 | 90.80 Neigh | 0.037755 | 0.037755 | 0.037755 | 0.0 | 1.60 Comm | 0.044311 | 0.044311 | 0.044311 | 0.0 | 1.88 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.01 Modify | 0.0011768 | 0.0011768 | 0.0011768 | 0.0 | 0.05 Other | | 0.1329 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 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 : 227784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227784 -379.30096 -379.30096 -126.23213 308.45245 -94.054538 -593.09429 -379.30096 0 227800 -379.3027 -379.3027 -140.0194 -47.73986 -242.02835 -130.29001 -379.3027 0 227900 -379.30305 -379.30305 -25.394233 -37.853107 -23.916867 -14.412726 -379.30305 0 228000 -379.30314 -379.30314 -22.47068 -28.421711 -30.924186 -8.0661438 -379.30314 0 228100 -379.30322 -379.30322 -12.514474 -13.1311 -21.415745 -2.9965777 -379.30322 0 228200 -379.3033 -379.3033 0.95611209 1.5347157 2.6931287 -1.3595081 -379.3033 0 228300 -379.3033 -379.3033 0.078216049 0.6671914 1.8032446 -2.2357878 -379.3033 0 228400 -379.3033 -379.3033 0.13295443 -0.23560891 0.52084496 0.11362725 -379.3033 0 228500 -379.3033 -379.3033 0.00048398765 0.0042378738 -0.0015152076 -0.0012707032 -379.3033 0 228600 -379.3033 -379.3033 0.00041830864 0.0020179201 -0.00062981053 -0.00013318362 -379.3033 0 228700 -379.3033 -379.3033 5.4670527e-06 4.6587808e-06 5.6872381e-06 6.055139e-06 -379.3033 0 228800 -379.3033 -379.3033 1.2344083e-08 -8.6099675e-09 5.932303e-10 4.5048985e-08 -379.3033 0 228836 -379.3033 -379.3033 4.4426055e-09 5.9005421e-09 2.8688642e-09 4.5584104e-09 -379.3033 0 Loop time of 2.53173 on 1 procs for 1052 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 = -379.300958351 -379.303303973 -379.303303973 Force two-norm initial, final = 0.599432 7.29633e-12 Force max component initial, final = 0.519248 5.16286e-12 Final line search alpha, max atom move = 1 5.16286e-12 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0694 | 2.0694 | 2.0694 | 0.0 | 81.74 Neigh | 0.22884 | 0.22884 | 0.22884 | 0.0 | 9.04 Comm | 0.071445 | 0.071445 | 0.071445 | 0.0 | 2.82 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.01 Modify | 0.001168 | 0.001168 | 0.001168 | 0.0 | 0.05 Other | | 0.1606 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 Neighbor list builds = 274 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 228836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228836 -379.38951 -379.38951 -290.29255 66.517271 -97.834725 -839.56019 -379.38951 0 228900 -379.39411 -379.39411 -4.1958214 12.847813 -33.950418 8.5151404 -379.39411 0 229000 -379.39432 -379.39432 -11.782715 -8.1421248 -12.927486 -14.278535 -379.39432 0 229100 -379.39432 -379.39432 8.1162115 8.5605694 6.8797987 8.9082665 -379.39432 0 229200 -379.39433 -379.39433 -0.30940796 -0.34665233 -0.29552385 -0.2860477 -379.39433 0 229300 -379.39433 -379.39433 -0.0054798595 0.018240712 -0.053882195 0.019201905 -379.39433 0 229400 -379.39433 -379.39433 0.0085496897 0.0079879569 0.020155653 -0.0024945407 -379.39433 0 229500 -379.39433 -379.39433 0.0026163158 0.0016985976 0.002100109 0.0040502409 -379.39433 0 229600 -379.39433 -379.39433 9.9688621e-07 -8.1409054e-08 2.148119e-06 9.2394872e-07 -379.39433 0 229700 -379.39433 -379.39433 -4.6406825e-08 -5.1898583e-08 -4.6003593e-08 -4.1318298e-08 -379.39433 0 229713 -379.39433 -379.39433 -1.6218631e-09 -8.251121e-09 4.7758132e-09 -1.3902816e-09 -379.39433 0 Loop time of 2.14099 on 1 procs for 877 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 = -379.389506061 -379.394326802 -379.394326802 Force two-norm initial, final = 0.758518 1.03232e-11 Force max component initial, final = 0.734764 7.21643e-12 Final line search alpha, max atom move = 1 7.21643e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7651 | 1.7651 | 1.7651 | 0.0 | 82.44 Neigh | 0.20965 | 0.20965 | 0.20965 | 0.0 | 9.79 Comm | 0.043216 | 0.043216 | 0.043216 | 0.0 | 2.02 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.01 Modify | 0.00096774 | 0.00096774 | 0.00096774 | 0.0 | 0.05 Other | | 0.1218 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 166 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229713 -379.51153 -379.51153 -328.57023 17.522747 -73.940678 -929.29277 -379.51153 0 229800 -379.51722 -379.51722 0.64351605 11.832835 50.222141 -60.124428 -379.51722 0 229900 -379.51726 -379.51726 -0.12152535 -0.030308114 0.2840067 -0.61827464 -379.51726 0 230000 -379.51727 -379.51727 0.021173831 0.11342587 0.4788376 -0.52874198 -379.51727 0 230100 -379.51727 -379.51727 -2.127968 -3.0706613 -1.2202424 -2.0930004 -379.51727 0 230200 -379.51727 -379.51727 0.0028057409 0.01094288 0.0011209073 -0.0036465644 -379.51727 0 230300 -379.51727 -379.51727 0.0015045263 0.00078482418 0.0017267475 0.0020020072 -379.51727 0 230400 -379.51727 -379.51727 -2.1370294e-05 -5.0406222e-05 3.9064069e-06 -1.7611066e-05 -379.51727 0 230500 -379.51727 -379.51727 -3.4261879e-06 -3.0070159e-06 -3.1267535e-06 -4.1447943e-06 -379.51727 0 230598 -379.51727 -379.51727 -9.426162e-10 -3.1795097e-09 -2.872835e-09 3.2244961e-09 -379.51727 0 Loop time of 3.12655 on 1 procs for 885 steps with 116 atoms 54.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.511532372 -379.517265943 -379.517265943 Force two-norm initial, final = 0.838309 7.42797e-12 Force max component initial, final = 0.812832 2.82054e-12 Final line search alpha, max atom move = 1 2.82054e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7355 | 2.7355 | 2.7355 | 0.0 | 87.49 Neigh | 0.10655 | 0.10655 | 0.10655 | 0.0 | 3.41 Comm | 0.066823 | 0.066823 | 0.066823 | 0.0 | 2.14 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.001061 | 0.001061 | 0.001061 | 0.0 | 0.03 Other | | 0.2164 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35875 ave 35875 max 35875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35875 Ave neighs/atom = 309.267 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 230598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230598 -379.66119 -379.66119 -255.31586 139.18986 -25.060511 -880.07694 -379.66119 0 230600 -379.66141 -379.66141 -81.786238 -123.40385 -129.95718 8.002317 -379.66141 0 230700 -379.66622 -379.66622 -1.1401002 -17.954598 7.9176183 6.6166789 -379.66622 0 230800 -379.66623 -379.66623 1.8897971 1.5705425 1.6179217 2.4809272 -379.66623 0 230900 -379.66623 -379.66623 1.1755457 1.390607 0.60810198 1.5279282 -379.66623 0 231000 -379.66623 -379.66623 0.35593649 0.54023092 0.3630102 0.16456835 -379.66623 0 231100 -379.66623 -379.66623 -0.0040456837 -0.0010732702 0.0071261598 -0.018189941 -379.66623 0 231200 -379.66623 -379.66623 0.0011177112 0.0024180896 0.0021499041 -0.0012148601 -379.66623 0 231300 -379.66623 -379.66623 -0.00022028536 -0.00022466115 -0.00010643687 -0.00032975806 -379.66623 0 231400 -379.66623 -379.66623 -1.9039215e-07 4.5344632e-07 -1.132565e-06 1.0794222e-07 -379.66623 0 231500 -379.66623 -379.66623 -4.4209089e-09 1.4982852e-08 -4.5350194e-08 1.7104616e-08 -379.66623 0 231600 -379.66623 -379.66623 2.5136003e-08 3.3551547e-08 2.3722853e-08 1.813361e-08 -379.66623 0 231700 -379.66623 -379.66623 -5.2159573e-10 -1.68991e-09 5.1580776e-09 -5.0329548e-09 -379.66623 0 231710 -379.66623 -379.66623 -2.5063534e-09 -4.356058e-09 2.5328228e-09 -5.6958251e-09 -379.66623 0 Loop time of 2.01027 on 1 procs for 1112 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.661190897 -379.666231962 -379.666231962 Force two-norm initial, final = 0.806247 7.03608e-12 Force max component initial, final = 0.769366 4.97989e-12 Final line search alpha, max atom move = 1 4.97989e-12 Iterations, force evaluations = 1112 2224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7531 | 1.7531 | 1.7531 | 0.0 | 87.21 Neigh | 0.063829 | 0.063829 | 0.063829 | 0.0 | 3.18 Comm | 0.05747 | 0.05747 | 0.05747 | 0.0 | 2.86 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.01 Modify | 0.0011964 | 0.0011964 | 0.0011964 | 0.0 | 0.06 Other | | 0.1344 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35875 ave 35875 max 35875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35875 Ave neighs/atom = 309.267 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 : 231710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231710 -379.82617 -379.82617 -139.25986 315.22148 41.127423 -774.1285 -379.82617 0 231800 -379.83011 -379.83011 -51.108876 -54.653666 -52.434981 -46.237981 -379.83011 0 231900 -379.83012 -379.83012 9.2185052 9.2586875 10.825682 7.5711459 -379.83012 0 232000 -379.83013 -379.83013 0.59047524 -1.5102652 -0.17128846 3.4529794 -379.83013 0 232100 -379.83013 -379.83013 0.028805771 -0.090464149 0.13349214 0.043389325 -379.83013 0 232200 -379.83013 -379.83013 0.00090426194 -0.0026974026 0.015625915 -0.010215727 -379.83013 0 232300 -379.83013 -379.83013 0.00023973 0.0023526992 0.0010249751 -0.0026584844 -379.83013 0 232400 -379.83013 -379.83013 0.00010219813 8.2503442e-05 0.00016124388 6.2847053e-05 -379.83013 0 232500 -379.83013 -379.83013 7.9056523e-09 1.6336026e-09 1.3348084e-08 8.7352704e-09 -379.83013 0 232563 -379.83013 -379.83013 -5.9900127e-09 -1.7951063e-09 -3.2064912e-10 -1.5854283e-08 -379.83013 0 Loop time of 1.90381 on 1 procs for 853 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 = -379.826173304 -379.83012607 -379.83012607 Force two-norm initial, final = 0.758725 1.47181e-11 Force max component initial, final = 0.676491 1.38575e-11 Final line search alpha, max atom move = 1 1.38575e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6605 | 1.6605 | 1.6605 | 0.0 | 87.22 Neigh | 0.067497 | 0.067497 | 0.067497 | 0.0 | 3.55 Comm | 0.061485 | 0.061485 | 0.061485 | 0.0 | 3.23 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00091791 | 0.00091791 | 0.00091791 | 0.0 | 0.05 Other | | 0.1133 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 Neighbor list builds = 92 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 232563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232563 -379.99375 -379.99375 -37.44442 455.91413 111.84634 -680.09374 -379.99375 0 232600 -379.99662 -379.99662 -8.2824349 -25.323635 1.7339898 -1.2576598 -379.99662 0 232700 -379.99676 -379.99676 1.8176071 1.3439684 1.3280771 2.7807759 -379.99676 0 232800 -379.99676 -379.99676 -0.091528619 -0.76126592 0.53535608 -0.048676021 -379.99676 0 232900 -379.99676 -379.99676 0.23116257 0.3344726 0.3099898 0.049025317 -379.99676 0 232918 -379.99676 -379.99676 -0.017149866 -0.015815517 -0.04404495 0.0084108695 -379.99676 0 Loop time of 0.644479 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.993752228 -379.996760729 -379.996760729 Force two-norm initial, final = 0.745535 4.85923e-05 Force max component initial, final = 0.594197 3.84809e-05 Final line search alpha, max atom move = 1 3.84809e-05 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54879 | 0.54879 | 0.54879 | 0.0 | 85.15 Neigh | 0.037613 | 0.037613 | 0.037613 | 0.0 | 5.84 Comm | 0.015853 | 0.015853 | 0.015853 | 0.0 | 2.46 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.06 Other | | 0.04173 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 232918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232918 -380.15334 -380.15334 -11.941632 463.78528 162.04122 -661.65139 -380.15334 0 233000 -380.15573 -380.15573 22.695565 57.679042 4.7078567 5.6997963 -380.15573 0 233100 -380.15577 -380.15577 -0.12627169 -3.5533561 -0.41119759 3.5857387 -380.15577 0 233200 -380.15577 -380.15577 0.10833725 0.11344725 0.10677485 0.10478966 -380.15577 0 233300 -380.15578 -380.15578 -0.0034651625 -0.0026172209 -0.0041350743 -0.0036431922 -380.15578 0 233400 -380.15578 -380.15578 1.019166e-06 -7.0295059e-05 -2.5162975e-05 9.8515532e-05 -380.15578 0 233500 -380.15578 -380.15578 -5.5942895e-07 4.2857322e-07 -1.2204227e-06 -8.864374e-07 -380.15578 0 233600 -380.15578 -380.15578 -5.3616068e-08 -9.1094863e-08 -3.8886976e-08 -3.0866364e-08 -380.15578 0 233700 -380.15578 -380.15578 -1.721419e-08 -1.469716e-08 -2.3672072e-08 -1.3273337e-08 -380.15578 0 233750 -380.15578 -380.15578 5.6210819e-10 -3.9764242e-09 3.5984639e-09 2.0642848e-09 -380.15578 0 Loop time of 2.58319 on 1 procs for 832 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 = -380.153343912 -380.155775009 -380.155775009 Force two-norm initial, final = 0.738882 7.65576e-12 Force max component initial, final = 0.578041 3.47265e-12 Final line search alpha, max atom move = 1 3.47265e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2075 | 2.2075 | 2.2075 | 0.0 | 85.46 Neigh | 0.15945 | 0.15945 | 0.15945 | 0.0 | 6.17 Comm | 0.062713 | 0.062713 | 0.062713 | 0.0 | 2.43 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.0010228 | 0.0010228 | 0.0010228 | 0.0 | 0.04 Other | | 0.1522 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 Neighbor list builds = 102 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233750 -380.29849 -380.29849 -77.701173 298.34313 174.6928 -706.13945 -380.29849 0 233800 -380.30043 -380.30043 -10.430733 -17.654573 -30.824693 17.187068 -380.30043 0 233900 -380.30056 -380.30056 -4.948773 1.0475808 -11.371324 -4.5225759 -380.30056 0 234000 -380.30057 -380.30057 -1.5050706 -2.6841998 -0.56338883 -1.2676232 -380.30057 0 234100 -380.30057 -380.30057 -0.54569279 -1.8347897 -0.53795515 0.73566644 -380.30057 0 234200 -380.30057 -380.30057 -0.01611694 -0.070485375 0.11635447 -0.094219912 -380.30057 0 234300 -380.30057 -380.30057 -4.6136861e-05 0.00059652372 -0.00049521864 -0.00023971566 -380.30057 0 234400 -380.30057 -380.30057 -2.3724062e-07 -2.0271521e-06 9.2008825e-08 1.2234214e-06 -380.30057 0 234500 -380.30057 -380.30057 -1.4915306e-07 -5.8103616e-07 1.4380411e-07 -1.0227145e-08 -380.30057 0 234569 -380.30057 -380.30057 -1.750023e-09 1.487563e-09 -2.2778604e-09 -4.4597718e-09 -380.30057 0 Loop time of 1.6027 on 1 procs for 819 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 = -380.298488007 -380.30056617 -380.30056617 Force two-norm initial, final = 0.702261 4.7457e-12 Force max component initial, final = 0.616887 3.89732e-12 Final line search alpha, max atom move = 1 3.89732e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3571 | 1.3571 | 1.3571 | 0.0 | 84.68 Neigh | 0.11227 | 0.11227 | 0.11227 | 0.0 | 7.00 Comm | 0.036332 | 0.036332 | 0.036332 | 0.0 | 2.27 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00088835 | 0.00088835 | 0.00088835 | 0.0 | 0.06 Other | | 0.09593 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35962 ave 35962 max 35962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35962 Ave neighs/atom = 310.017 Neighbor list builds = 114 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 : 234569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234569 -380.42473 -380.42473 -132.59355 110.85619 194.93943 -703.57626 -380.42473 0 234600 -380.42628 -380.42628 -32.499298 -14.588477 2.6004424 -85.509859 -380.42628 0 234700 -380.42641 -380.42641 0.89438936 3.5528427 -4.1334598 3.2637851 -380.42641 0 234800 -380.42641 -380.42641 0.10727216 0.084838119 -0.24761212 0.48459047 -380.42641 0 234900 -380.42641 -380.42641 -0.007505323 -0.011238582 0.010367164 -0.021644551 -380.42641 0 235000 -380.42641 -380.42641 0.00022349444 0.0018218367 0.0015348437 -0.0026861971 -380.42641 0 235100 -380.42641 -380.42641 -0.00010156232 -0.00031062967 0.00020624079 -0.00020029808 -380.42641 0 235200 -380.42641 -380.42641 -3.8046235e-08 4.5660777e-08 -7.9941099e-07 6.3961151e-07 -380.42641 0 235300 -380.42641 -380.42641 -1.3091667e-08 -1.6153501e-08 -1.0793316e-08 -1.2328183e-08 -380.42641 0 235384 -380.42641 -380.42641 -4.1434698e-09 -2.0849694e-09 -5.2123078e-09 -5.1331321e-09 -380.42641 0 Loop time of 2.00163 on 1 procs for 815 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 = -380.424732383 -380.42641405 -380.42641405 Force two-norm initial, final = 0.656762 6.91356e-12 Force max component initial, final = 0.614606 4.55213e-12 Final line search alpha, max atom move = 1 4.55213e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7439 | 1.7439 | 1.7439 | 0.0 | 87.12 Neigh | 0.047327 | 0.047327 | 0.047327 | 0.0 | 2.36 Comm | 0.045647 | 0.045647 | 0.045647 | 0.0 | 2.28 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00088358 | 0.00088358 | 0.00088358 | 0.0 | 0.04 Other | | 0.1637 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35994 ave 35994 max 35994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35994 Ave neighs/atom = 310.293 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 : 235384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235384 -380.52748 -380.52748 -161.09228 -68.976298 221.35592 -635.65646 -380.52748 0 235400 -380.52844 -380.52844 -12.398997 27.369824 16.979879 -81.546694 -380.52844 0 235500 -380.52874 -380.52874 -17.918864 -20.843334 -36.145108 3.231848 -380.52874 0 235600 -380.52876 -380.52876 -7.4347657 -12.77051 -14.092893 4.5591067 -380.52876 0 235700 -380.52877 -380.52877 -3.0029419 -5.2568372 -5.6742717 1.9222831 -380.52877 0 235800 -380.52878 -380.52878 0.025751124 -0.077700758 0.1796481 -0.024693966 -380.52878 0 235900 -380.52878 -380.52878 0.0056450098 0.14495679 -0.25496224 0.12694048 -380.52878 0 236000 -380.52878 -380.52878 -0.00024602961 0.0029793201 -0.0085423101 0.0048249011 -380.52878 0 236100 -380.52878 -380.52878 1.0976987e-05 3.6569818e-05 -1.0259162e-05 6.6203041e-06 -380.52878 0 236200 -380.52878 -380.52878 -8.2290336e-08 -8.0077554e-07 -1.2924316e-06 1.8463362e-06 -380.52878 0 236300 -380.52878 -380.52878 2.3857079e-08 4.4459075e-08 7.9810111e-09 1.9131152e-08 -380.52878 0 236324 -380.52878 -380.52878 -1.1102348e-10 3.5454712e-10 -6.5253048e-10 -3.5087096e-11 -380.52878 0 Loop time of 2.12648 on 1 procs for 940 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.527481278 -380.528775436 -380.528775436 Force two-norm initial, final = 0.599979 2.09094e-12 Force max component initial, final = 0.55522 5.69779e-13 Final line search alpha, max atom move = 1 5.69779e-13 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6899 | 1.6899 | 1.6899 | 0.0 | 79.47 Neigh | 0.24993 | 0.24993 | 0.24993 | 0.0 | 11.75 Comm | 0.053589 | 0.053589 | 0.053589 | 0.0 | 2.52 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.01 Modify | 0.0010397 | 0.0010397 | 0.0010397 | 0.0 | 0.05 Other | | 0.1318 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36018 ave 36018 max 36018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36018 Ave neighs/atom = 310.5 Neighbor list builds = 346 Dangerous builds = 281 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 236324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236324 -380.60387 -380.60387 -190.59883 -265.87839 230.07129 -535.9894 -380.60387 0 236400 -380.6048 -380.6048 -2.429017 14.156678 -27.619797 6.1760678 -380.6048 0 236500 -380.60482 -380.60482 0.15435261 1.5416084 -0.70154655 -0.37700402 -380.60482 0 236600 -380.60482 -380.60482 0.21953093 0.82707714 -0.36906297 0.20057862 -380.60482 0 236700 -380.60482 -380.60482 -0.0024578141 -0.0039183759 0.027489791 -0.030944857 -380.60482 0 236786 -380.60482 -380.60482 -0.018069351 -0.0086253125 -0.023903753 -0.021678987 -380.60482 0 Loop time of 0.965153 on 1 procs for 462 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 = -380.603865464 -380.604820448 -380.604820448 Force two-norm initial, final = 0.566553 3.08196e-05 Force max component initial, final = 0.468108 2.08685e-05 Final line search alpha, max atom move = 1 2.08685e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83366 | 0.83366 | 0.83366 | 0.0 | 86.38 Neigh | 0.04704 | 0.04704 | 0.04704 | 0.0 | 4.87 Comm | 0.024813 | 0.024813 | 0.024813 | 0.0 | 2.57 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.06 Other | | 0.05899 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36050 ave 36050 max 36050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36050 Ave neighs/atom = 310.776 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 : 236786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236786 -380.65407 -380.65407 -228.86704 -476.9503 206.28385 -415.93468 -380.65407 0 236800 -380.65455 -380.65455 -34.259123 9.8271579 116.31594 -228.92047 -380.65455 0 236900 -380.65473 -380.65473 9.678255 17.12967 1.3378504 10.567245 -380.65473 0 237000 -380.65473 -380.65473 -1.2923987 0.68441066 -2.9970602 -1.5645466 -380.65473 0 237100 -380.65473 -380.65473 -0.68467465 -0.82600964 -0.34030192 -0.8877124 -380.65473 0 237200 -380.65473 -380.65473 -0.086713219 -0.081529578 -0.057442386 -0.12116769 -380.65473 0 237300 -380.65473 -380.65473 -0.052191666 -0.095890504 -0.023092533 -0.037591962 -380.65473 0 237400 -380.65473 -380.65473 -0.00026352242 -0.00012514185 -0.00078917222 0.00012374681 -380.65473 0 237500 -380.65473 -380.65473 -0.00021942412 -0.00032353351 -0.00011781097 -0.00021692788 -380.65473 0 237600 -380.65473 -380.65473 -1.9665473e-10 -1.658418e-08 2.5556324e-09 1.3438583e-08 -380.65473 0 237644 -380.65473 -380.65473 1.3740339e-09 -4.8949383e-09 4.6802632e-09 4.336777e-09 -380.65473 0 Loop time of 1.92835 on 1 procs for 858 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.654073449 -380.654734017 -380.654734017 Force two-norm initial, final = 0.585672 1.02192e-11 Force max component initial, final = 0.416486 4.27475e-12 Final line search alpha, max atom move = 1 4.27475e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6725 | 1.6725 | 1.6725 | 0.0 | 86.73 Neigh | 0.080348 | 0.080348 | 0.080348 | 0.0 | 4.17 Comm | 0.040025 | 0.040025 | 0.040025 | 0.0 | 2.08 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.01 Modify | 0.0010509 | 0.0010509 | 0.0010509 | 0.0 | 0.05 Other | | 0.1342 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 237644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237644 -380.67962 -380.67962 -201.705 -576.46624 216.10965 -244.75841 -380.67962 0 237700 -380.67996 -380.67996 -2.5918599 -0.633248 -2.1281879 -5.0141439 -380.67996 0 237800 -380.67996 -380.67996 0.026822207 -0.0093111814 -0.0069889775 0.096766781 -380.67996 0 237900 -380.67997 -380.67997 0.058052491 0.14306075 0.046966161 -0.015869438 -380.67997 0 238000 -380.67997 -380.67997 0.023245362 0.13578639 0.1562728 -0.2223231 -380.67997 0 238100 -380.67997 -380.67997 5.9132306e-06 5.3739331e-05 -1.9046106e-05 -1.6953533e-05 -380.67997 0 238200 -380.67997 -380.67997 8.0831586e-07 1.1032819e-06 6.1529622e-07 7.063695e-07 -380.67997 0 238300 -380.67997 -380.67997 7.7048468e-08 1.7431012e-07 1.5984567e-08 4.0850722e-08 -380.67997 0 238388 -380.67997 -380.67997 3.9605993e-09 4.9683514e-09 8.1308051e-10 6.1003659e-09 -380.67997 0 Loop time of 1.3733 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 = -380.679621953 -380.679965249 -380.679965249 Force two-norm initial, final = 0.580451 1.12376e-11 Force max component initial, final = 0.5033 5.32571e-12 Final line search alpha, max atom move = 1 5.32571e-12 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2089 | 1.2089 | 1.2089 | 0.0 | 88.03 Neigh | 0.035489 | 0.035489 | 0.035489 | 0.0 | 2.58 Comm | 0.032167 | 0.032167 | 0.032167 | 0.0 | 2.34 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.01 Modify | 0.00092292 | 0.00092292 | 0.00092292 | 0.0 | 0.07 Other | | 0.09566 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5920 ave 5920 max 5920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 238388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238388 -380.68091 -380.68091 -104.15991 -524.82131 261.94531 -49.60375 -380.68091 0 238400 -380.68105 -380.68105 -13.2337 -7.7537233 -34.670642 2.7232667 -380.68105 0 238500 -380.68106 -380.68106 -4.6882278 -3.6050872 -7.0652186 -3.3943777 -380.68106 0 238600 -380.68106 -380.68106 -2.8335685 -1.5339163 -2.3748575 -4.5919317 -380.68106 0 238700 -380.68106 -380.68106 -0.091273846 -0.1861694 -0.1651594 0.077507259 -380.68106 0 238800 -380.68106 -380.68106 -0.016719958 -0.024369978 -0.01379244 -0.011997456 -380.68106 0 238900 -380.68106 -380.68106 -0.0019538596 -0.003539832 0.00042628679 -0.0027480337 -380.68106 0 239000 -380.68106 -380.68106 -0.00019777984 -0.00010011909 -7.8808153e-05 -0.00041441227 -380.68106 0 239100 -380.68106 -380.68106 3.4617184e-08 4.3700564e-06 4.1542903e-06 -8.4204951e-06 -380.68106 0 239200 -380.68106 -380.68106 1.2581805e-08 2.095574e-08 1.8383238e-08 -1.5935642e-09 -380.68106 0 239262 -380.68106 -380.68106 7.0123695e-09 8.9810618e-09 1.0927775e-08 1.1282714e-09 -380.68106 0 Loop time of 1.88447 on 1 procs for 874 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 = -380.680912693 -380.681061843 -380.681061843 Force two-norm initial, final = 0.514331 1.31657e-11 Force max component initial, final = 0.458142 9.53615e-12 Final line search alpha, max atom move = 1 9.53615e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7046 | 1.7046 | 1.7046 | 0.0 | 90.45 Neigh | 0.0078743 | 0.0078743 | 0.0078743 | 0.0 | 0.42 Comm | 0.036425 | 0.036425 | 0.036425 | 0.0 | 1.93 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.01 Modify | 0.0010321 | 0.0010321 | 0.0010321 | 0.0 | 0.05 Other | | 0.1344 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 239262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239262 -380.63676 -380.63676 235.49878 152.94799 200.68967 352.85868 -380.63676 0 239300 -380.63708 -380.63708 -29.176023 -15.142803 -33.681959 -38.703308 -380.63708 0 239400 -380.6371 -380.6371 1.9730931 2.5493719 1.8335833 1.5363243 -380.6371 0 239500 -380.6371 -380.6371 0.021283869 -0.021248837 0.028613183 0.056487261 -380.6371 0 239600 -380.6371 -380.6371 0.00049076738 0.00032064531 0.00052771381 0.00062394302 -380.6371 0 239657 -380.6371 -380.6371 2.7732714e-05 2.6305818e-05 3.2257554e-05 2.463477e-05 -380.6371 0 Loop time of 0.876149 on 1 procs for 395 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 = -380.636764937 -380.637096698 -380.637096698 Force two-norm initial, final = 0.382668 1.50704e-07 Force max component initial, final = 0.308005 3.16883e-08 Final line search alpha, max atom move = 1 3.16883e-08 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72581 | 0.72581 | 0.72581 | 0.0 | 82.84 Neigh | 0.03831 | 0.03831 | 0.03831 | 0.0 | 4.37 Comm | 0.031027 | 0.031027 | 0.031027 | 0.0 | 3.54 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.01 Modify | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.05 Other | | 0.08044 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 239657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239657 -380.60903 -380.60903 -3.3723655 -393.70069 261.50933 122.07427 -380.60903 0 239700 -380.60914 -380.60914 2.6564198 1.7349962 3.3058326 2.9284306 -380.60914 0 239800 -380.60915 -380.60915 0.60626028 2.2955352 -0.22804349 -0.24871091 -380.60915 0 239900 -380.60915 -380.60915 0.17204544 0.092043764 0.30409315 0.11999941 -380.60915 0 240000 -380.60915 -380.60915 -4.2277468e-05 0.00012331736 -0.00087484834 0.00062469857 -380.60915 0 240100 -380.60915 -380.60915 -1.9016782e-05 -9.5636487e-05 2.6595143e-05 1.1990999e-05 -380.60915 0 240200 -380.60915 -380.60915 -2.234411e-07 -1.4214944e-07 -1.9885124e-07 -3.2932261e-07 -380.60915 0 240300 -380.60915 -380.60915 -3.6029971e-09 -6.1437907e-10 -8.7190136e-09 -1.4755986e-09 -380.60915 0 240390 -380.60915 -380.60915 -2.5260143e-09 3.3097759e-09 -7.2534997e-09 -3.6343191e-09 -380.60915 0 Loop time of 1.53063 on 1 procs for 733 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.609032709 -380.609146541 -380.609146541 Force two-norm initial, final = 0.426468 8.25342e-12 Force max component initial, final = 0.343711 6.33107e-12 Final line search alpha, max atom move = 1 6.33107e-12 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3871 | 1.3871 | 1.3871 | 0.0 | 90.63 Neigh | 0.0090189 | 0.0090189 | 0.0090189 | 0.0 | 0.59 Comm | 0.038396 | 0.038396 | 0.038396 | 0.0 | 2.51 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.06 Other | | 0.09506 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36070 ave 36070 max 36070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36070 Ave neighs/atom = 310.948 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 : 240390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240390 -380.55969 -380.55969 125.56065 -227.47888 297.00762 307.1532 -380.55969 0 240400 -380.55988 -380.55988 14.397866 133.93614 -61.813687 -28.928857 -380.55988 0 240500 -380.55995 -380.55995 5.7485596 9.0012672 -0.58443828 8.82885 -380.55995 0 240600 -380.55995 -380.55995 0.077184564 -0.24400223 0.22912334 0.24643258 -380.55995 0 240700 -380.55995 -380.55995 -0.18076716 -0.25990281 -0.030212553 -0.25218611 -380.55995 0 240800 -380.55995 -380.55995 -0.00053038283 -0.00015389365 -7.8006328e-05 -0.0013592485 -380.55995 0 240900 -380.55995 -380.55995 -7.4044511e-06 -1.7085765e-05 -1.9151224e-05 1.4023636e-05 -380.55995 0 241000 -380.55995 -380.55995 1.1747098e-08 7.4054155e-08 9.4917621e-08 -1.3373048e-07 -380.55995 0 241045 -380.55995 -380.55995 -2.9206345e-08 -9.1974627e-08 5.9253738e-08 -5.4898148e-08 -380.55995 0 Loop time of 1.27072 on 1 procs for 655 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.559689323 -380.559950913 -380.559950913 Force two-norm initial, final = 0.42476 1.07124e-10 Force max component initial, final = 0.268152 8.032e-11 Final line search alpha, max atom move = 1 8.032e-11 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1279 | 1.1279 | 1.1279 | 0.0 | 88.76 Neigh | 0.0181 | 0.0181 | 0.0181 | 0.0 | 1.42 Comm | 0.02696 | 0.02696 | 0.02696 | 0.0 | 2.12 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.01 Modify | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 0.06 Other | | 0.09683 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36038 ave 36038 max 36038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36038 Ave neighs/atom = 310.672 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 : 241045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241045 -380.4944 -380.4944 230.27135 -116.81876 304.16144 503.47137 -380.4944 0 241100 -380.49513 -380.49513 -3.7069538 -10.299333 29.906098 -30.727627 -380.49513 0 241200 -380.49514 -380.49514 -0.47177625 2.6177663 -1.4567536 -2.5763414 -380.49514 0 241300 -380.49515 -380.49515 1.8542443 3.3805479 0.67121122 1.5109737 -380.49515 0 241400 -380.49515 -380.49515 -0.13838037 0.5041644 -0.77072064 -0.14858485 -380.49515 0 241500 -380.49515 -380.49515 0.0049364384 0.0041746365 0.0035756812 0.0070589974 -380.49515 0 241600 -380.49515 -380.49515 0.0013069641 0.0013552505 0.0012508866 0.0013147553 -380.49515 0 241700 -380.49515 -380.49515 3.2586257e-05 4.0621156e-05 1.9415092e-05 3.7722523e-05 -380.49515 0 241717 -380.49515 -380.49515 -8.9608471e-05 -0.00013193784 -4.742118e-05 -8.9466397e-05 -380.49515 0 Loop time of 1.43797 on 1 procs for 672 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 = -380.494401805 -380.495145978 -380.495145978 Force two-norm initial, final = 0.5308 1.47929e-07 Force max component initial, final = 0.439576 1.1523e-07 Final line search alpha, max atom move = 1 1.1523e-07 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2843 | 1.2843 | 1.2843 | 0.0 | 89.31 Neigh | 0.038822 | 0.038822 | 0.038822 | 0.0 | 2.70 Comm | 0.029395 | 0.029395 | 0.029395 | 0.0 | 2.04 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.05 Other | | 0.08454 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36010 ave 36010 max 36010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36010 Ave neighs/atom = 310.431 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 : 241717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241717 -380.42214 -380.42214 252.36102 -143.47601 271.96155 628.59754 -380.42214 0 241800 -380.42344 -380.42344 -0.78151022 -15.932469 2.3324453 11.255493 -380.42344 0 241900 -380.42346 -380.42346 0.42438343 -0.53571841 -2.0106545 3.8195232 -380.42346 0 242000 -380.42346 -380.42346 -0.46960888 -1.439619 0.19655685 -0.16576448 -380.42346 0 242100 -380.42346 -380.42346 -0.012761935 0.0086742109 0.014222794 -0.06118281 -380.42346 0 242200 -380.42346 -380.42346 -0.00075831445 -0.0020940425 -0.0030602478 0.0028793469 -380.42346 0 242254 -380.42346 -380.42346 0.0058154496 0.0020718266 0.0055331538 0.0098413683 -380.42346 0 Loop time of 1.24304 on 1 procs for 537 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 = -380.422138798 -380.423457193 -380.423457193 Force two-norm initial, final = 0.622699 1.01363e-05 Force max component initial, final = 0.548904 8.59288e-06 Final line search alpha, max atom move = 1 8.59288e-06 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0993 | 1.0993 | 1.0993 | 0.0 | 88.44 Neigh | 0.045859 | 0.045859 | 0.045859 | 0.0 | 3.69 Comm | 0.025345 | 0.025345 | 0.025345 | 0.0 | 2.04 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.05 Other | | 0.07183 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35994 ave 35994 max 35994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35994 Ave neighs/atom = 310.293 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 : 242254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242254 -380.35222 -380.35222 204.58696 -230.60804 227.13558 617.23333 -380.35222 0 242300 -380.35353 -380.35353 9.3285801 15.398177 -16.497239 29.084802 -380.35353 0 242400 -380.35359 -380.35359 -14.604053 -10.672231 -11.933638 -21.20629 -380.35359 0 242500 -380.3536 -380.3536 1.3101296 -0.093317988 -0.41181435 4.4355211 -380.3536 0 242600 -380.3536 -380.3536 0.84724223 1.7136254 2.1059854 -1.2778842 -380.3536 0 242700 -380.3536 -380.3536 0.42669995 0.23334899 0.55119986 0.495551 -380.3536 0 242800 -380.3536 -380.3536 -0.000447254 4.2409495e-05 0.0052449004 -0.0066290719 -380.3536 0 242900 -380.3536 -380.3536 -4.1585982e-05 5.1593988e-05 -1.9733169e-05 -0.00015661877 -380.3536 0 243000 -380.3536 -380.3536 4.563931e-05 -1.3774753e-06 5.2195704e-05 8.60997e-05 -380.3536 0 243100 -380.3536 -380.3536 -1.7877431e-08 -2.2444342e-08 -2.2907641e-08 -8.280308e-09 -380.3536 0 243129 -380.3536 -380.3536 1.0221923e-08 -3.5658153e-10 1.7712954e-08 1.3309397e-08 -380.3536 0 Loop time of 2.45062 on 1 procs for 875 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 = -380.352219992 -380.353600448 -380.353600448 Force two-norm initial, final = 0.620728 2.71284e-11 Force max component initial, final = 0.539072 1.54713e-11 Final line search alpha, max atom move = 1 1.54713e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9631 | 1.9631 | 1.9631 | 0.0 | 80.11 Neigh | 0.28129 | 0.28129 | 0.28129 | 0.0 | 11.48 Comm | 0.059344 | 0.059344 | 0.059344 | 0.0 | 2.42 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.0009675 | 0.0009675 | 0.0009675 | 0.0 | 0.04 Other | | 0.1457 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35982 ave 35982 max 35982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35982 Ave neighs/atom = 310.19 Neighbor list builds = 208 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 243129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243129 -380.29099 -380.29099 84.246341 -393.94115 165.67491 481.00527 -380.29099 0 243200 -380.29187 -380.29187 2.5333114 6.6649152 -6.5592166 7.4942357 -380.29187 0 243300 -380.29188 -380.29188 -1.2833932 -2.3430416 -4.8150535 3.3079156 -380.29188 0 243400 -380.29188 -380.29188 0.85747848 1.4869109 2.1491759 -1.0636514 -380.29188 0 243500 -380.29188 -380.29188 2.1347818 0.9728175 2.4539087 2.9776191 -380.29188 0 243600 -380.29188 -380.29188 0.23544994 0.26228243 0.82496257 -0.38089517 -380.29188 0 243700 -380.29188 -380.29188 0.0019349425 0.1857909 -0.00034344041 -0.17964264 -380.29188 0 243800 -380.29188 -380.29188 -0.10972452 -0.12064403 -0.11288089 -0.095648657 -380.29188 0 243900 -380.29188 -380.29188 0.0011573965 0.0082375711 -0.0064310564 0.0016656748 -380.29188 0 244000 -380.29188 -380.29188 4.6293053e-06 -6.1339796e-06 -9.6958036e-06 2.9717699e-05 -380.29188 0 244100 -380.29188 -380.29188 5.1228616e-06 4.8447578e-06 7.5328792e-06 2.9909479e-06 -380.29188 0 244200 -380.29188 -380.29188 2.4456289e-09 -3.9431637e-08 1.6148118e-08 3.0620406e-08 -380.29188 0 244225 -380.29188 -380.29188 2.0290752e-09 -4.5315677e-09 6.3105095e-09 4.3082838e-09 -380.29188 0 Loop time of 2.08781 on 1 procs for 1096 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 = -380.290994191 -380.291881274 -380.291881274 Force two-norm initial, final = 0.569714 3.75718e-11 Force max component initial, final = 0.420156 8.91665e-12 Final line search alpha, max atom move = 1 8.91665e-12 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8745 | 1.8745 | 1.8745 | 0.0 | 89.79 Neigh | 0.019468 | 0.019468 | 0.019468 | 0.0 | 0.93 Comm | 0.042872 | 0.042872 | 0.042872 | 0.0 | 2.05 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.0011702 | 0.0011702 | 0.0011702 | 0.0 | 0.06 Other | | 0.1495 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 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 : 244225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244225 -380.24343 -380.24343 8.8166783 -385.34917 98.385125 313.41407 -380.24343 0 244300 -380.24381 -380.24381 -2.1599504 -32.041322 -16.384231 41.945703 -380.24381 0 244400 -380.24383 -380.24383 -0.68177929 -0.77691587 -0.72618362 -0.54223838 -380.24383 0 244500 -380.24383 -380.24383 -0.068195901 0.10171609 -0.16295438 -0.14334941 -380.24383 0 244600 -380.24383 -380.24383 0.061810155 0.071894421 0.071468079 0.042067964 -380.24383 0 244700 -380.24383 -380.24383 0.0024049245 -0.0076892137 0.024971871 -0.010067883 -380.24383 0 244800 -380.24383 -380.24383 8.0066005e-05 -0.00052038972 0.00038019734 0.0003803904 -380.24383 0 244900 -380.24383 -380.24383 1.8639205e-05 -8.8522389e-05 -4.060384e-05 0.00018504384 -380.24383 0 245000 -380.24383 -380.24383 4.9081028e-08 -1.8254874e-06 1.9237245e-06 4.9005944e-08 -380.24383 0 245100 -380.24383 -380.24383 -1.1360353e-08 -8.2253789e-09 -2.3444214e-09 -2.3511258e-08 -380.24383 0 245124 -380.24383 -380.24383 -1.5740694e-08 -1.2891226e-08 -2.5728548e-08 -8.6023066e-09 -380.24383 0 Loop time of 1.62793 on 1 procs for 899 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.243425864 -380.243826699 -380.243826699 Force two-norm initial, final = 0.446314 2.88879e-11 Force max component initial, final = 0.336624 2.24741e-11 Final line search alpha, max atom move = 1 2.24741e-11 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.428 | 1.428 | 1.428 | 0.0 | 87.72 Neigh | 0.052935 | 0.052935 | 0.052935 | 0.0 | 3.25 Comm | 0.038048 | 0.038048 | 0.038048 | 0.0 | 2.34 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.01 Modify | 0.00096822 | 0.00096822 | 0.00096822 | 0.0 | 0.06 Other | | 0.1078 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 245124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245124 -380.21578 -380.21578 -21.812757 -219.87729 28.992698 125.44632 -380.21578 0 245200 -380.21587 -380.21587 2.7978399 3.2412592 4.3860205 0.76623998 -380.21587 0 245300 -380.21587 -380.21587 -0.26117365 -0.32836294 0.14777974 -0.60293776 -380.21587 0 245400 -380.21587 -380.21587 0.023692008 0.04919942 -0.019901699 0.041778303 -380.21587 0 245500 -380.21587 -380.21587 -0.00012503748 0.00035434086 -0.0014326198 0.00070316651 -380.21587 0 245600 -380.21587 -380.21587 5.8463339e-05 4.7316696e-05 6.7206697e-05 6.0866623e-05 -380.21587 0 245667 -380.21587 -380.21587 -2.7694768e-07 -3.564772e-06 -6.4947158e-07 3.3834005e-06 -380.21587 0 Loop time of 1.33377 on 1 procs for 543 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 = -380.215784999 -380.215872941 -380.215872941 Force two-norm initial, final = 0.224129 9.48599e-09 Force max component initial, final = 0.192078 3.11444e-09 Final line search alpha, max atom move = 1 3.11444e-09 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1985 | 1.1985 | 1.1985 | 0.0 | 89.86 Neigh | 0.010321 | 0.010321 | 0.010321 | 0.0 | 0.77 Comm | 0.022702 | 0.022702 | 0.022702 | 0.0 | 1.70 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.04 Other | | 0.1015 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 245667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245667 -380.21201 -380.21201 -41.517746 -9.5126205 -42.812238 -72.228378 -380.21201 0 245700 -380.21204 -380.21204 2.2969299 1.7395208 2.7109954 2.4402735 -380.21204 0 245800 -380.21205 -380.21205 -0.28313972 0.17068621 -0.74929354 -0.27081181 -380.21205 0 245900 -380.21205 -380.21205 -0.064485274 -0.063507537 -0.42866784 0.29871955 -380.21205 0 246000 -380.21205 -380.21205 2.9891775e-06 3.6638054e-05 -0.00047509329 0.00044742276 -380.21205 0 246100 -380.21205 -380.21205 -1.2605778e-06 1.2303994e-06 -7.4123874e-06 2.4002545e-06 -380.21205 0 246200 -380.21205 -380.21205 -3.2946763e-08 -4.0784594e-08 -1.8367417e-08 -3.9688279e-08 -380.21205 0 246285 -380.21205 -380.21205 4.418574e-09 6.1725662e-09 4.63244e-09 2.4507157e-09 -380.21205 0 Loop time of 1.28378 on 1 procs for 618 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 = -380.212006267 -380.212046348 -380.212046348 Force two-norm initial, final = 0.0762586 7.37127e-12 Force max component initial, final = 0.0630959 5.39193e-12 Final line search alpha, max atom move = 1 5.39193e-12 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1395 | 1.1395 | 1.1395 | 0.0 | 88.76 Neigh | 0.0074637 | 0.0074637 | 0.0074637 | 0.0 | 0.58 Comm | 0.032738 | 0.032738 | 0.032738 | 0.0 | 2.55 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.05 Other | | 0.1032 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 246285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246285 -380.23194 -380.23194 -59.338387 186.55514 -111.48141 -253.08889 -380.23194 0 246300 -380.23216 -380.23216 2.6370901 40.298801 -20.393698 -11.993832 -380.23216 0 246400 -380.23221 -380.23221 0.39709479 -0.20397263 0.26896186 1.1262951 -380.23221 0 246500 -380.23221 -380.23221 1.3377734 1.5474419 0.79722578 1.6686525 -380.23221 0 246600 -380.23221 -380.23221 1.328903 1.5258878 1.4477706 1.0130508 -380.23221 0 246700 -380.23221 -380.23221 0.13482362 -0.047680919 0.71773365 -0.26558186 -380.23221 0 246800 -380.23221 -380.23221 0.16430691 0.048970766 0.25360486 0.1903451 -380.23221 0 246900 -380.23221 -380.23221 0.001754208 0.0018264744 0.0036501163 -0.00021396669 -380.23221 0 247000 -380.23221 -380.23221 0.00013880847 0.00065022549 -0.00029375109 5.9951011e-05 -380.23221 0 247100 -380.23221 -380.23221 4.9773e-05 4.7799951e-05 4.6234119e-05 5.5284931e-05 -380.23221 0 247200 -380.23221 -380.23221 1.0789413e-08 6.2892974e-08 -1.8721256e-08 -1.1803481e-08 -380.23221 0 247223 -380.23221 -380.23221 -1.2851059e-08 -3.2249982e-08 -1.5314841e-08 9.0116469e-09 -380.23221 0 Loop time of 2.23498 on 1 procs for 938 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 = -380.231936884 -380.23221397 -380.23221397 Force two-norm initial, final = 0.295786 3.34588e-11 Force max component initial, final = 0.221081 2.81664e-11 Final line search alpha, max atom move = 1 2.81664e-11 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0249 | 2.0249 | 2.0249 | 0.0 | 90.60 Neigh | 0.022946 | 0.022946 | 0.022946 | 0.0 | 1.03 Comm | 0.039867 | 0.039867 | 0.039867 | 0.0 | 1.78 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.001101 | 0.001101 | 0.001101 | 0.0 | 0.05 Other | | 0.1459 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 247223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247223 -380.27208 -380.27208 -107.16671 276.80086 -179.08864 -419.21234 -380.27208 0 247300 -380.2728 -380.2728 8.6356851 1.7902765 25.407003 -1.290224 -380.2728 0 247400 -380.27282 -380.27282 -0.10302168 -0.31506416 -0.54988978 0.55588891 -380.27282 0 247500 -380.27282 -380.27282 -0.0010106445 0.040425401 0.012875179 -0.056332513 -380.27282 0 247600 -380.27282 -380.27282 0.0009793658 -0.0050182042 0.0038399103 0.0041163914 -380.27282 0 247700 -380.27282 -380.27282 0.00014452409 0.00029880733 0.00049081109 -0.00035604616 -380.27282 0 247800 -380.27282 -380.27282 -0.00045416075 -0.00030515972 -0.00075826772 -0.00029905481 -380.27282 0 247900 -380.27282 -380.27282 4.426985e-05 3.9887262e-05 4.3462148e-05 4.9460139e-05 -380.27282 0 248000 -380.27282 -380.27282 -1.3349737e-07 -1.7641639e-07 -9.1761445e-08 -1.3231429e-07 -380.27282 0 248007 -380.27282 -380.27282 1.4364644e-08 -3.9454095e-08 1.1855612e-07 -3.6008094e-08 -380.27282 0 Loop time of 1.53222 on 1 procs for 784 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.272076618 -380.272817085 -380.272817085 Force two-norm initial, final = 0.47329 1.17886e-10 Force max component initial, final = 0.366173 1.03552e-10 Final line search alpha, max atom move = 1 1.03552e-10 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3516 | 1.3516 | 1.3516 | 0.0 | 88.21 Neigh | 0.038732 | 0.038732 | 0.038732 | 0.0 | 2.53 Comm | 0.032142 | 0.032142 | 0.032142 | 0.0 | 2.10 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.00082731 | 0.00082731 | 0.00082731 | 0.0 | 0.05 Other | | 0.1087 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 248007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248007 -380.32836 -380.32836 -208.80688 185.9653 -245.43157 -566.95438 -380.32836 0 248100 -380.32966 -380.32966 -12.967095 -14.8268 1.7570094 -25.831494 -380.32966 0 248200 -380.32967 -380.32967 0.57341558 1.465945 1.3210384 -1.0667366 -380.32967 0 248300 -380.32967 -380.32967 -0.25232807 -0.23120283 -0.37545062 -0.15033077 -380.32967 0 248400 -380.32967 -380.32967 -0.019732737 -0.031737131 -0.012772208 -0.014688872 -380.32967 0 248500 -380.32967 -380.32967 -0.0029246787 0.00053405395 -0.0028942621 -0.0064138278 -380.32967 0 248502 -380.32967 -380.32967 0.0059443526 0.0047878777 0.007149153 0.0058960269 -380.32967 0 Loop time of 1.0273 on 1 procs for 495 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 = -380.328359128 -380.32967473 -380.32967473 Force two-norm initial, final = 0.575132 1.03131e-05 Force max component initial, final = 0.495172 6.24324e-06 Final line search alpha, max atom move = 1 6.24324e-06 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88837 | 0.88837 | 0.88837 | 0.0 | 86.48 Neigh | 0.055526 | 0.055526 | 0.055526 | 0.0 | 5.41 Comm | 0.022706 | 0.022706 | 0.022706 | 0.0 | 2.21 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.05 Other | | 0.06004 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 248502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248502 -380.39557 -380.39557 -248.84135 149.45249 -299.38605 -596.59049 -380.39557 0 248600 -380.39689 -380.39689 5.4043547 4.2046469 -6.8324716 18.840889 -380.39689 0 248700 -380.39693 -380.39693 -2.5530693 2.1294873 8.4099739 -18.198669 -380.39693 0 248800 -380.39693 -380.39693 -1.933723 -1.3817723 -1.7883402 -2.6310566 -380.39693 0 248900 -380.39693 -380.39693 0.18294766 0.22752523 0.16826338 0.15305436 -380.39693 0 249000 -380.39693 -380.39693 0.059308066 0.059872097 0.026462198 0.091589904 -380.39693 0 249100 -380.39693 -380.39693 0.0012567939 0.0019714006 0.0032532961 -0.0014543152 -380.39693 0 249200 -380.39693 -380.39693 -5.9515231e-05 -9.0681542e-05 1.1232776e-05 -9.9096927e-05 -380.39693 0 249300 -380.39693 -380.39693 -1.5121259e-08 1.7402642e-07 6.2091851e-08 -2.8148205e-07 -380.39693 0 249378 -380.39693 -380.39693 -6.7540461e-09 -3.2027645e-09 -1.0467721e-08 -6.5916533e-09 -380.39693 0 Loop time of 2.07447 on 1 procs for 876 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 = -380.395565729 -380.396934838 -380.396934838 Force two-norm initial, final = 0.609317 1.16294e-11 Force max component initial, final = 0.520962 9.13984e-12 Final line search alpha, max atom move = 1 9.13984e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7039 | 1.7039 | 1.7039 | 0.0 | 82.14 Neigh | 0.202 | 0.202 | 0.202 | 0.0 | 9.74 Comm | 0.042603 | 0.042603 | 0.042603 | 0.0 | 2.05 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.00089622 | 0.00089622 | 0.00089622 | 0.0 | 0.04 Other | | 0.1249 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 Neighbor list builds = 200 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 249378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249378 -380.46375 -380.46375 -214.22508 176.28542 -346.0595 -472.90118 -380.46375 0 249400 -380.46439 -380.46439 -72.585827 -155.18572 12.950671 -75.522434 -380.46439 0 249500 -380.46454 -380.46454 -4.2271754 -1.0859606 -7.0871189 -4.5084467 -380.46454 0 249600 -380.46454 -380.46454 -2.6933798 -1.6673809 -4.7368348 -1.6759239 -380.46454 0 249700 -380.46454 -380.46454 -2.357079 -3.0499931 -1.2349233 -2.7863205 -380.46454 0 249800 -380.46454 -380.46454 0.55764137 0.71094588 0.57563154 0.38634668 -380.46454 0 249900 -380.46454 -380.46454 0.099394298 -0.22418214 0.090553882 0.43181115 -380.46454 0 250000 -380.46454 -380.46454 -0.013783556 -0.024469847 -0.043561465 0.026680645 -380.46454 0 250100 -380.46454 -380.46454 -0.00022399831 0.0033950963 -0.0070910877 0.0030239964 -380.46454 0 250200 -380.46454 -380.46454 -1.579512e-06 -3.6380892e-06 -4.0971333e-06 2.9966864e-06 -380.46454 0 250300 -380.46454 -380.46454 3.1156609e-07 3.2907822e-07 3.3939943e-07 2.6622061e-07 -380.46454 0 250400 -380.46454 -380.46454 -8.7818928e-09 -2.477813e-09 -1.0294389e-08 -1.3573477e-08 -380.46454 0 250431 -380.46454 -380.46454 6.0397264e-09 -2.6374119e-09 1.1799372e-08 8.9572189e-09 -380.46454 0 Loop time of 2.8207 on 1 procs for 1053 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 = -380.463749424 -380.464540039 -380.464540039 Force two-norm initial, final = 0.542013 1.32682e-11 Force max component initial, final = 0.412872 1.03018e-11 Final line search alpha, max atom move = 1 1.03018e-11 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5282 | 2.5282 | 2.5282 | 0.0 | 89.63 Neigh | 0.033659 | 0.033659 | 0.033659 | 0.0 | 1.19 Comm | 0.059711 | 0.059711 | 0.059711 | 0.0 | 2.12 Output | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.01 Modify | 0.0012677 | 0.0012677 | 0.0012677 | 0.0 | 0.04 Other | | 0.1976 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 Neighbor list builds = 50 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 250431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250431 -380.52082 -380.52082 -100.83002 309.40407 -356.71685 -255.17727 -380.52082 0 250500 -380.52108 -380.52108 -3.3542239 -8.3776105 1.3919543 -3.0770156 -380.52108 0 250600 -380.52108 -380.52108 -1.1173947 0.74156165 -1.520408 -2.5733378 -380.52108 0 250700 -380.52108 -380.52108 -1.4680405 -1.6041878 -2.6814482 -0.11848552 -380.52108 0 250800 -380.52108 -380.52108 -0.039360951 -0.036457691 -0.082688469 0.0010633081 -380.52108 0 250900 -380.52108 -380.52108 -0.016757985 -0.044941977 -0.076128295 0.070796318 -380.52108 0 251000 -380.52108 -380.52108 0.0089918753 0.0066373272 0.0058422308 0.014496068 -380.52108 0 251100 -380.52108 -380.52108 0.0015085117 0.0017476459 0.0017473989 0.0010304902 -380.52108 0 251121 -380.52108 -380.52108 0.00025729559 -0.0023506866 -0.0034417735 0.0065643469 -380.52108 0 Loop time of 1.74526 on 1 procs for 690 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 = -380.520819378 -380.521079176 -380.521079176 Force two-norm initial, final = 0.470457 6.94551e-06 Force max component initial, final = 0.311388 5.73041e-06 Final line search alpha, max atom move = 1 5.73041e-06 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4988 | 1.4988 | 1.4988 | 0.0 | 85.88 Neigh | 0.024359 | 0.024359 | 0.024359 | 0.0 | 1.40 Comm | 0.03263 | 0.03263 | 0.03263 | 0.0 | 1.87 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.01 Modify | 0.00093651 | 0.00093651 | 0.00093651 | 0.0 | 0.05 Other | | 0.1883 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 251121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251121 -380.55752 -380.55752 32.673244 483.07582 -327.68751 -57.368585 -380.55752 0 251200 -380.55765 -380.55765 0.61463757 -0.51674313 2.4315303 -0.070874422 -380.55765 0 251300 -380.55765 -380.55765 -0.80627394 -1.5768432 1.418748 -2.2607267 -380.55765 0 251400 -380.55765 -380.55765 0.15076456 0.16416425 -0.041135906 0.32926534 -380.55765 0 251500 -380.55765 -380.55765 -0.011862322 -0.028149082 -0.0096752147 0.0022373318 -380.55765 0 251600 -380.55765 -380.55765 -0.0031091403 -0.0049092193 -0.0036330332 -0.00078516829 -380.55765 0 251700 -380.55765 -380.55765 -0.00024339104 -0.00021738468 -0.0010724242 0.00055963576 -380.55765 0 251800 -380.55765 -380.55765 -1.8490575e-05 2.1147514e-05 -1.9627852e-05 -5.6991389e-05 -380.55765 0 251900 -380.55765 -380.55765 -3.4116368e-09 -2.2736204e-09 7.0396873e-09 -1.5000977e-08 -380.55765 0 251999 -380.55765 -380.55765 4.51571e-09 5.238985e-09 4.5554097e-09 3.7527353e-09 -380.55765 0 Loop time of 2.16557 on 1 procs for 878 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 = -380.557515283 -380.557653006 -380.557653006 Force two-norm initial, final = 0.512153 7.97794e-12 Force max component initial, final = 0.421662 4.57142e-12 Final line search alpha, max atom move = 1 4.57142e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9216 | 1.9216 | 1.9216 | 0.0 | 88.73 Neigh | 0.010295 | 0.010295 | 0.010295 | 0.0 | 0.48 Comm | 0.063624 | 0.063624 | 0.063624 | 0.0 | 2.94 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.01 Modify | 0.0011363 | 0.0011363 | 0.0011363 | 0.0 | 0.05 Other | | 0.1687 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 251999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251999 -380.56994 -380.56994 143.99648 601.4193 -288.23132 118.80146 -380.56994 0 252000 -380.57006 -380.57006 -250.82737 -162.12159 -335.74063 -254.61988 -380.57006 0 252100 -380.57016 -380.57016 -0.066191604 -0.20869984 0.24456381 -0.23443879 -380.57016 0 252200 -380.57016 -380.57016 0.69241469 0.8115449 0.79964031 0.46605885 -380.57016 0 252300 -380.57016 -380.57016 -0.98247418 -0.92082543 -0.38110796 -1.6454892 -380.57016 0 252400 -380.57016 -380.57016 0.018170467 -0.20488108 0.65297608 -0.3935836 -380.57016 0 252500 -380.57016 -380.57016 -0.0019627489 0.029327517 -0.0093855231 -0.025830241 -380.57016 0 252600 -380.57016 -380.57016 -0.00023040176 -0.00024759307 -0.00024767423 -0.00019593797 -380.57016 0 252625 -380.57016 -380.57016 -0.00011054883 -0.00012912668 -0.00019099096 -1.1528851e-05 -380.57016 0 Loop time of 1.59007 on 1 procs for 626 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 = -380.569941947 -380.570157544 -380.570157544 Force two-norm initial, final = 0.59211 2.12224e-07 Force max component initial, final = 0.52497 1.66779e-07 Final line search alpha, max atom move = 1 1.66779e-07 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4003 | 1.4003 | 1.4003 | 0.0 | 88.07 Neigh | 0.024397 | 0.024397 | 0.024397 | 0.0 | 1.53 Comm | 0.032176 | 0.032176 | 0.032176 | 0.0 | 2.02 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.0090604 | 0.0090604 | 0.0090604 | 0.0 | 0.57 Other | | 0.124 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 252625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252625 -380.55746 -380.55746 201.99059 607.00592 -266.87348 265.83932 -380.55746 0 252700 -380.55783 -380.55783 -17.282955 -20.787432 -11.456523 -19.604911 -380.55783 0 252800 -380.55785 -380.55785 0.90757025 0.23253746 1.722178 0.76799524 -380.55785 0 252900 -380.55785 -380.55785 -0.15707864 -0.33171182 -0.14501454 0.0054904324 -380.55785 0 253000 -380.55785 -380.55785 0.012699469 -0.0021513991 0.046244896 -0.0059950894 -380.55785 0 253100 -380.55785 -380.55785 7.2308416e-06 2.7271094e-05 0.00015736712 -0.00016294569 -380.55785 0 253200 -380.55785 -380.55785 -4.7449589e-07 -1.44772e-08 -9.0224347e-07 -5.0676701e-07 -380.55785 0 253275 -380.55785 -380.55785 -4.3863137e-08 -3.7198929e-08 -3.5678957e-08 -5.8711524e-08 -380.55785 0 Loop time of 1.58592 on 1 procs for 650 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 = -380.557456867 -380.55784866 -380.55784866 Force two-norm initial, final = 0.625717 7.0066e-11 Force max component initial, final = 0.529899 5.12566e-11 Final line search alpha, max atom move = 1 5.12566e-11 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3655 | 1.3655 | 1.3655 | 0.0 | 86.10 Neigh | 0.085533 | 0.085533 | 0.085533 | 0.0 | 5.39 Comm | 0.034061 | 0.034061 | 0.034061 | 0.0 | 2.15 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Modify | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.05 Other | | 0.09984 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 253275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253275 -380.52036 -380.52036 182.26529 475.70744 -287.44827 358.5367 -380.52036 0 253300 -380.52083 -380.52083 21.100738 13.358702 84.120727 -34.177215 -380.52083 0 253400 -380.5209 -380.5209 -4.95935 -8.0732768 -9.9530247 3.1482516 -380.5209 0 253500 -380.5209 -380.5209 -1.1332189 1.1190736 0.66343694 -5.1821673 -380.5209 0 253600 -380.5209 -380.5209 1.673747 1.7228722 1.6852904 1.6130786 -380.5209 0 253700 -380.5209 -380.5209 0.022484945 0.020180794 0.026648565 0.020625477 -380.5209 0 253763 -380.5209 -380.5209 6.4235113e-05 0.001067306 -0.0005949552 -0.00027964545 -380.5209 0 Loop time of 1.32913 on 1 procs for 488 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 = -380.520360909 -380.520902609 -380.520902609 Force two-norm initial, final = 0.580884 1.69297e-06 Force max component initial, final = 0.415341 9.31748e-07 Final line search alpha, max atom move = 1 9.31748e-07 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95934 | 0.95934 | 0.95934 | 0.0 | 72.18 Neigh | 0.26153 | 0.26153 | 0.26153 | 0.0 | 19.68 Comm | 0.031426 | 0.031426 | 0.031426 | 0.0 | 2.36 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.05 Other | | 0.07612 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 Neighbor list builds = 170 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 253763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253763 -380.4586 -380.4586 123.80829 272.71568 -312.394 411.1032 -380.4586 0 253800 -380.45918 -380.45918 -26.092991 -18.987842 -29.693146 -29.597985 -380.45918 0 253900 -380.45923 -380.45923 -2.251585 -3.1685541 -3.8780433 0.29184223 -380.45923 0 254000 -380.45923 -380.45923 1.601239 1.4794033 1.0901732 2.2341406 -380.45923 0 254100 -380.45923 -380.45923 0.010387175 0.034360795 0.0020811207 -0.0052803917 -380.45923 0 254200 -380.45923 -380.45923 0.00030723413 0.00014373278 0.00046747311 0.00031049649 -380.45923 0 254300 -380.45923 -380.45923 9.9851609e-06 5.8644193e-06 1.3526597e-05 1.0564467e-05 -380.45923 0 254400 -380.45923 -380.45923 3.0246468e-08 -1.7159276e-07 1.4570172e-08 2.4776199e-07 -380.45923 0 254500 -380.45923 -380.45923 -1.0787464e-09 -9.6623959e-10 -1.4225721e-09 -8.4742736e-10 -380.45923 0 254536 -380.45923 -380.45923 -4.8555939e-10 -9.0198299e-10 -1.4015712e-09 8.4687606e-10 -380.45923 0 Loop time of 1.71648 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 = energy tolerance Energy initial, next-to-last, final = -380.45859581 -380.459233641 -380.459233641 Force two-norm initial, final = 0.514692 2.30152e-12 Force max component initial, final = 0.358988 1.22435e-12 Final line search alpha, max atom move = 1 1.22435e-12 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5119 | 1.5119 | 1.5119 | 0.0 | 88.08 Neigh | 0.07491 | 0.07491 | 0.07491 | 0.0 | 4.36 Comm | 0.034668 | 0.034668 | 0.034668 | 0.0 | 2.02 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 0.05 Other | | 0.09396 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5913 ave 5913 max 5913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 Neighbor list builds = 102 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 : 254536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254536 -380.37332 -380.37332 87.607672 98.020414 -287.79289 452.5955 -380.37332 0 254600 -380.37404 -380.37404 13.054234 19.969024 18.593258 0.60042072 -380.37404 0 254700 -380.37406 -380.37406 -4.9720806 -8.5975483 -4.4258242 -1.8928694 -380.37406 0 254800 -380.37406 -380.37406 -0.24863873 0.30447841 0.17637711 -1.2267717 -380.37406 0 254900 -380.37406 -380.37406 0.77130907 0.0043420469 0.56708474 1.7425004 -380.37406 0 255000 -380.37406 -380.37406 -0.0093760935 0.03038778 0.090281832 -0.14879789 -380.37406 0 255100 -380.37406 -380.37406 0.00065583201 0.00069295684 0.00079306385 0.00048147532 -380.37406 0 255200 -380.37406 -380.37406 -0.00015215169 -0.00021157513 -8.4788768e-05 -0.00016009117 -380.37406 0 255300 -380.37406 -380.37406 4.9033271e-08 -9.3677627e-08 -1.4001984e-07 3.8079728e-07 -380.37406 0 255382 -380.37406 -380.37406 2.4874774e-09 4.1348547e-09 -4.97414e-10 3.8249916e-09 -380.37406 0 Loop time of 1.77856 on 1 procs for 846 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 = -380.373315153 -380.374064285 -380.374064285 Force two-norm initial, final = 0.482801 6.10984e-12 Force max component initial, final = 0.395263 3.61123e-12 Final line search alpha, max atom move = 1 3.61123e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5654 | 1.5654 | 1.5654 | 0.0 | 88.02 Neigh | 0.069275 | 0.069275 | 0.069275 | 0.0 | 3.90 Comm | 0.037684 | 0.037684 | 0.037684 | 0.0 | 2.12 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.00092936 | 0.00092936 | 0.00092936 | 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: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 255382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255382 -380.26739 -380.26739 57.23411 -65.615126 -237.51373 474.83119 -380.26739 0 255400 -380.26811 -380.26811 44.64204 56.101348 64.89601 12.928762 -380.26811 0 255500 -380.26826 -380.26826 -4.5023475 -4.5412556 -4.4228952 -4.5428918 -380.26826 0 255600 -380.26827 -380.26827 0.44413421 0.9599429 1.6346882 -1.2622285 -380.26827 0 255700 -380.26827 -380.26827 0.42698872 0.46135828 0.90186689 -0.082259018 -380.26827 0 255800 -380.26827 -380.26827 9.4567921e-05 -0.00022965333 0.00010054833 0.00041280877 -380.26827 0 255900 -380.26827 -380.26827 -1.4952088e-06 -0.000145999 1.4933246e-05 0.00012658013 -380.26827 0 256000 -380.26827 -380.26827 3.9808756e-07 -1.0149311e-07 -1.7346627e-08 1.3131024e-06 -380.26827 0 256100 -380.26827 -380.26827 -3.9427411e-11 2.7410456e-09 -3.4081925e-09 5.4886474e-10 -380.26827 0 256200 -380.26827 -380.26827 5.5829747e-09 3.0586667e-09 1.0538111e-08 3.1521467e-09 -380.26827 0 256275 -380.26827 -380.26827 -2.2275688e-09 -2.8317688e-09 -4.3493621e-09 4.9842458e-10 -380.26827 0 Loop time of 1.86626 on 1 procs for 893 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 = -380.267393168 -380.268265286 -380.268265286 Force two-norm initial, final = 0.476003 5.47888e-12 Force max component initial, final = 0.414719 3.79952e-12 Final line search alpha, max atom move = 1 3.79952e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6382 | 1.6382 | 1.6382 | 0.0 | 87.78 Neigh | 0.065191 | 0.065191 | 0.065191 | 0.0 | 3.49 Comm | 0.038357 | 0.038357 | 0.038357 | 0.0 | 2.06 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.01 Modify | 0.00095129 | 0.00095129 | 0.00095129 | 0.0 | 0.05 Other | | 0.1233 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 256275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256275 -380.1444 -380.1444 30.550307 -216.09406 -188.94733 496.69231 -380.1444 0 256300 -380.1454 -380.1454 -53.929412 -46.320472 -40.205537 -75.262227 -380.1454 0 256400 -380.14554 -380.14554 0.29031926 12.23913 9.2813796 -20.649552 -380.14554 0 256500 -380.14554 -380.14554 0.026095054 0.0092587074 0.24001732 -0.17099087 -380.14554 0 256600 -380.14554 -380.14554 -0.0063835844 -0.0031485969 0.0022182443 -0.018220401 -380.14554 0 256700 -380.14554 -380.14554 0.00012867676 0.00092011008 -0.00072279951 0.00018871971 -380.14554 0 256800 -380.14554 -380.14554 2.162023e-06 1.2883369e-05 -2.2979455e-05 1.6582155e-05 -380.14554 0 256900 -380.14554 -380.14554 9.398475e-06 8.1262512e-06 6.2196063e-06 1.3849568e-05 -380.14554 0 256968 -380.14554 -380.14554 -8.2406551e-09 -4.2328698e-07 3.0971708e-07 8.8847936e-08 -380.14554 0 Loop time of 1.59873 on 1 procs for 693 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 = -380.144401075 -380.145542532 -380.145542532 Force two-norm initial, final = 0.512788 4.69437e-10 Force max component initial, final = 0.433842 3.69808e-10 Final line search alpha, max atom move = 1 3.69808e-10 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3935 | 1.3935 | 1.3935 | 0.0 | 87.16 Neigh | 0.053219 | 0.053219 | 0.053219 | 0.0 | 3.33 Comm | 0.030314 | 0.030314 | 0.030314 | 0.0 | 1.90 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.01 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.05 Other | | 0.1208 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256968 -380.00836 -380.00836 -4.2636074 -376.16662 -162.03286 525.40866 -380.00836 0 257000 -380.00993 -380.00993 -5.9704599 -3.1623926 18.355139 -33.104126 -380.00993 0 257100 -380.01002 -380.01002 -1.8372125 -2.4755571 1.5501228 -4.5862031 -380.01002 0 257200 -380.01002 -380.01002 2.0802809 2.1247224 2.3931442 1.722976 -380.01002 0 257300 -380.01002 -380.01002 0.050098985 0.20365896 -0.95381311 0.90045111 -380.01002 0 257400 -380.01002 -380.01002 0.36730442 0.39988073 0.64181716 0.060215365 -380.01002 0 257500 -380.01002 -380.01002 0.27535991 0.30456586 0.39226333 0.12925055 -380.01002 0 257600 -380.01002 -380.01002 -0.046465415 -0.11494635 -0.056336138 0.031886242 -380.01002 0 257700 -380.01002 -380.01002 0.00027748388 0.00062088622 0.00074276648 -0.00053120107 -380.01002 0 257800 -380.01002 -380.01002 3.3435059e-07 1.3412679e-06 1.5550546e-06 -1.8932707e-06 -380.01002 0 257900 -380.01002 -380.01002 1.884718e-08 6.3303749e-09 3.0931587e-08 1.9279579e-08 -380.01002 0 257917 -380.01002 -380.01002 -6.4927014e-09 -3.8094811e-08 -3.0649429e-09 2.1681649e-08 -380.01002 0 Loop time of 1.87946 on 1 procs for 949 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.008358877 -380.010017615 -380.010017615 Force two-norm initial, final = 0.597131 3.91268e-11 Force max component initial, final = 0.458952 3.32872e-11 Final line search alpha, max atom move = 1 3.32872e-11 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6603 | 1.6603 | 1.6603 | 0.0 | 88.34 Neigh | 0.04794 | 0.04794 | 0.04794 | 0.0 | 2.55 Comm | 0.039845 | 0.039845 | 0.039845 | 0.0 | 2.12 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.01 Modify | 0.0010517 | 0.0010517 | 0.0010517 | 0.0 | 0.06 Other | | 0.1301 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 257917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257917 -379.86422 -379.86422 -11.436829 -458.82558 -124.10547 548.62055 -379.86422 0 258000 -379.86648 -379.86648 -21.965951 -28.529437 -15.17033 -22.198085 -379.86648 0 258100 -379.86651 -379.86651 -5.30829 -0.30837267 -8.8720474 -6.7444498 -379.86651 0 258200 -379.86651 -379.86651 -1.2537481 -2.9818924 -1.5755377 0.79618595 -379.86651 0 258300 -379.86651 -379.86651 -0.61412588 0.45732719 -1.8148125 -0.48489233 -379.86651 0 258400 -379.86651 -379.86651 0.003546604 0.01322785 -0.0049230241 0.0023349858 -379.86651 0 258500 -379.86651 -379.86651 0.0011924388 0.0090183255 0.0066365803 -0.012077589 -379.86651 0 258600 -379.86651 -379.86651 0.0014100961 0.0012924404 0.0017030312 0.0012348168 -379.86651 0 258700 -379.86651 -379.86651 -1.3430787e-05 -1.5430512e-05 -1.5125744e-05 -9.7361064e-06 -379.86651 0 258800 -379.86651 -379.86651 -8.8576968e-09 -8.466503e-09 -8.1373793e-09 -9.9692083e-09 -379.86651 0 258861 -379.86651 -379.86651 -2.224315e-09 -2.5830412e-09 -1.3985061e-09 -2.6913976e-09 -379.86651 0 Loop time of 1.88482 on 1 procs for 944 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 = -379.864222531 -379.866511302 -379.866511302 Force two-norm initial, final = 0.653537 7.46094e-12 Force max component initial, final = 0.479255 2.35048e-12 Final line search alpha, max atom move = 1 2.35048e-12 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6726 | 1.6726 | 1.6726 | 0.0 | 88.74 Neigh | 0.042202 | 0.042202 | 0.042202 | 0.0 | 2.24 Comm | 0.047998 | 0.047998 | 0.047998 | 0.0 | 2.55 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00097036 | 0.00097036 | 0.00097036 | 0.0 | 0.05 Other | | 0.1209 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 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 : 258861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258861 -379.71924 -379.71924 38.836409 -399.63524 -51.573335 567.7178 -379.71924 0 258900 -379.72199 -379.72199 -81.107429 -38.550236 -126.11352 -78.658534 -379.72199 0 259000 -379.72213 -379.72213 3.7769138 10.225416 2.3174741 -1.2121483 -379.72213 0 259100 -379.72213 -379.72213 1.4892797 0.46826515 1.7764077 2.2231663 -379.72213 0 259200 -379.72213 -379.72213 -1.7135238 -1.1726117 -1.9324425 -2.0355172 -379.72213 0 259300 -379.72213 -379.72213 -0.00083248663 -0.0091525341 0.0012115617 0.0054435125 -379.72213 0 259400 -379.72213 -379.72213 0.00022330502 0.00023951603 0.00062193103 -0.000191532 -379.72213 0 259402 -379.72213 -379.72213 2.0849809e-06 -2.697169e-05 5.1703305e-06 2.8056302e-05 -379.72213 0 Loop time of 1.12106 on 1 procs for 541 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 = -379.719240198 -379.7221308 -379.7221308 Force two-norm initial, final = 0.633274 6.96135e-08 Force max component initial, final = 0.49598 2.45062e-08 Final line search alpha, max atom move = 1 2.45062e-08 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95558 | 0.95558 | 0.95558 | 0.0 | 85.24 Neigh | 0.075418 | 0.075418 | 0.075418 | 0.0 | 6.73 Comm | 0.025063 | 0.025063 | 0.025063 | 0.0 | 2.24 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.01 Modify | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 0.05 Other | | 0.0643 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35867 ave 35867 max 35867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35867 Ave neighs/atom = 309.198 Neighbor list builds = 100 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 259402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259402 -379.58237 -379.58237 110.80103 -281.86064 26.825702 587.43803 -379.58237 0 259500 -379.58571 -379.58571 12.26708 12.400408 12.815151 11.585682 -379.58571 0 259600 -379.58572 -379.58572 -6.2953029 -8.6850834 -4.3294933 -5.8713322 -379.58572 0 259700 -379.58572 -379.58572 -0.70991046 -1.3646117 0.58103251 -1.3461522 -379.58572 0 259800 -379.58573 -379.58573 -0.17933062 -0.10037819 -0.17605839 -0.26155529 -379.58573 0 259900 -379.58573 -379.58573 -0.36420887 -0.42899741 -0.12719219 -0.53643702 -379.58573 0 260000 -379.58573 -379.58573 0.22012135 0.30885647 0.18030466 0.17120292 -379.58573 0 260100 -379.58573 -379.58573 -0.005912084 0.077587471 -0.00088569089 -0.094438032 -379.58573 0 260200 -379.58573 -379.58573 0.0002017835 0.00064543061 0.00031344797 -0.00035352809 -379.58573 0 260300 -379.58573 -379.58573 5.8959099e-06 -6.952102e-05 -0.00010784607 0.00019505482 -379.58573 0 260400 -379.58573 -379.58573 -1.1596364e-05 -2.9118302e-06 3.9420365e-07 -3.2271466e-05 -379.58573 0 260500 -379.58573 -379.58573 1.0126138e-08 3.7851794e-08 -2.4801738e-09 -4.993207e-09 -379.58573 0 260600 -379.58573 -379.58573 -5.8164454e-10 -1.6573539e-08 1.3808779e-08 1.0198264e-09 -379.58573 0 260601 -379.58573 -379.58573 -1.9495947e-09 5.0290399e-09 -7.0602961e-09 -3.8175279e-09 -379.58573 0 Loop time of 3.01505 on 1 procs for 1199 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 = -379.582370049 -379.585725079 -379.585725079 Force two-norm initial, final = 0.598853 1.14626e-11 Force max component initial, final = 0.513294 6.17013e-12 Final line search alpha, max atom move = 1 6.17013e-12 Iterations, force evaluations = 1199 2398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5671 | 2.5671 | 2.5671 | 0.0 | 85.14 Neigh | 0.14328 | 0.14328 | 0.14328 | 0.0 | 4.75 Comm | 0.071901 | 0.071901 | 0.071901 | 0.0 | 2.38 Output | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.01 Modify | 0.0014505 | 0.0014505 | 0.0014505 | 0.0 | 0.05 Other | | 0.231 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35875 ave 35875 max 35875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35875 Ave neighs/atom = 309.267 Neighbor list builds = 106 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260601 -379.4626 -379.4626 179.86533 -163.75193 94.670178 608.67774 -379.4626 0 260700 -379.46617 -379.46617 0.61477776 13.441852 -12.260207 0.662688 -379.46617 0 260800 -379.46619 -379.46619 -4.2753837 -3.19752 1.7741531 -11.402784 -379.46619 0 260900 -379.46619 -379.46619 6.2665549 7.3060757 9.9993811 1.4942081 -379.46619 0 261000 -379.46619 -379.46619 0.13797164 0.15483347 0.16127983 0.097801605 -379.46619 0 261100 -379.46619 -379.46619 -0.0068419243 0.015467073 -0.021887234 -0.014105611 -379.46619 0 261200 -379.46619 -379.46619 0.00025740618 -0.00060439241 -0.0022437064 0.0036203174 -379.46619 0 261300 -379.46619 -379.46619 0.0047030372 0.0065425268 0.0061797537 0.0013868311 -379.46619 0 261400 -379.46619 -379.46619 -2.3111327e-06 -3.7108501e-06 -8.113948e-07 -2.4111533e-06 -379.46619 0 261500 -379.46619 -379.46619 -4.2541461e-08 -1.1584624e-07 -4.0448277e-08 2.8670137e-08 -379.46619 0 261508 -379.46619 -379.46619 2.1964726e-09 -4.6113568e-09 -1.0511345e-09 1.2251909e-08 -379.46619 0 Loop time of 2.21989 on 1 procs for 907 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 = -379.462598505 -379.466187341 -379.466187341 Force two-norm initial, final = 0.585283 1.50172e-11 Force max component initial, final = 0.531996 1.07081e-11 Final line search alpha, max atom move = 1 1.07081e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9223 | 1.9223 | 1.9223 | 0.0 | 86.59 Neigh | 0.070548 | 0.070548 | 0.070548 | 0.0 | 3.18 Comm | 0.07008 | 0.07008 | 0.07008 | 0.0 | 3.16 Output | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.01 Modify | 0.0011034 | 0.0011034 | 0.0011034 | 0.0 | 0.05 Other | | 0.1556 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35871 ave 35871 max 35871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35871 Ave neighs/atom = 309.233 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 : 261508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261508 -379.3669 -379.3669 215.88411 -110.59808 145.17912 613.07128 -379.3669 0 261600 -379.37027 -379.37027 -4.3342724 -3.0458911 -2.0127856 -7.9441404 -379.37027 0 261700 -379.37029 -379.37029 -0.019406606 -0.72707633 -0.48527317 1.1541297 -379.37029 0 261800 -379.37029 -379.37029 -0.35116046 0.19988156 -1.3808904 0.12752744 -379.37029 0 261900 -379.37029 -379.37029 -0.0049771417 -0.0075541703 -0.0039699052 -0.0034073495 -379.37029 0 262000 -379.37029 -379.37029 9.318573e-06 0.00015390043 -0.00016185914 3.5914428e-05 -379.37029 0 262100 -379.37029 -379.37029 -2.9872659e-08 -1.7020954e-08 -2.3219755e-08 -4.9377268e-08 -379.37029 0 262200 -379.37029 -379.37029 1.1961623e-08 3.7325578e-08 3.1294474e-09 -4.570157e-09 -379.37029 0 262300 -379.37029 -379.37029 -1.2490876e-08 -4.2017303e-09 -2.0837468e-08 -1.243343e-08 -379.37029 0 262316 -379.37029 -379.37029 2.6623297e-09 2.8410321e-09 3.8449495e-09 1.3010076e-09 -379.37029 0 Loop time of 1.5645 on 1 procs for 808 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 = -379.366903799 -379.370286598 -379.370286598 Force two-norm initial, final = 0.581584 4.84658e-12 Force max component initial, final = 0.536037 3.3629e-12 Final line search alpha, max atom move = 1 3.3629e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3725 | 1.3725 | 1.3725 | 0.0 | 87.73 Neigh | 0.050127 | 0.050127 | 0.050127 | 0.0 | 3.20 Comm | 0.034045 | 0.034045 | 0.034045 | 0.0 | 2.18 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00092745 | 0.00092745 | 0.00092745 | 0.0 | 0.06 Other | | 0.1067 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35856 ave 35856 max 35856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35856 Ave neighs/atom = 309.103 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 : 262316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262316 -379.29725 -379.29725 160.43808 -235.60216 170.62231 546.29408 -379.29725 0 262400 -379.29959 -379.29959 -1.8425736 -1.7949816 -16.941955 13.209216 -379.29959 0 262500 -379.29961 -379.29961 0.62252448 0.18922967 4.042675 -2.3643312 -379.29961 0 262600 -379.29961 -379.29961 0.017814227 0.012688513 0.031907152 0.0088470174 -379.29961 0 262700 -379.29961 -379.29961 1.0694154e-05 9.3893751e-05 1.1347009e-05 -7.3158298e-05 -379.29961 0 262800 -379.29961 -379.29961 5.856132e-07 3.7713858e-06 -1.293844e-06 -7.2070229e-07 -379.29961 0 262874 -379.29961 -379.29961 2.7598129e-09 1.5069387e-08 3.2779948e-08 -3.9569896e-08 -379.29961 0 Loop time of 1.67058 on 1 procs for 558 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 = -379.29725224 -379.299605765 -379.299605765 Force two-norm initial, final = 0.554273 5.01822e-11 Force max component initial, final = 0.47786 3.46107e-11 Final line search alpha, max atom move = 1 3.46107e-11 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3763 | 1.3763 | 1.3763 | 0.0 | 82.38 Neigh | 0.15399 | 0.15399 | 0.15399 | 0.0 | 9.22 Comm | 0.028169 | 0.028169 | 0.028169 | 0.0 | 1.69 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.04 Other | | 0.1113 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 308.983 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 : 262874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262874 -379.25 -379.25 82.655549 -346.26881 161.80476 432.4307 -379.25 0 262900 -379.25106 -379.25106 -12.170265 6.4769444 -18.831424 -24.156316 -379.25106 0 263000 -379.25126 -379.25126 -11.618435 -1.9640787 -21.088504 -11.802722 -379.25126 0 263100 -379.25127 -379.25127 2.058882 3.5509553 2.9389299 -0.31323933 -379.25127 0 263200 -379.25127 -379.25127 -0.30583962 -0.51818949 -0.26985843 -0.12947093 -379.25127 0 263300 -379.25127 -379.25127 -0.22473567 -0.26159482 -0.19722315 -0.21538904 -379.25127 0 263400 -379.25127 -379.25127 -5.5227723e-06 0.00022449624 0.00024662151 -0.00048768607 -379.25127 0 263500 -379.25127 -379.25127 -9.1088513e-06 -5.342941e-06 -4.3054278e-07 -2.155307e-05 -379.25127 0 263600 -379.25127 -379.25127 4.9881424e-08 3.8507325e-07 3.4402565e-07 -5.7945463e-07 -379.25127 0 263700 -379.25127 -379.25127 -4.1546311e-09 -4.5515667e-09 1.169062e-08 -1.9602946e-08 -379.25127 0 263733 -379.25127 -379.25127 1.3912333e-08 1.5661541e-08 9.9046437e-09 1.6170814e-08 -379.25127 0 Loop time of 1.69037 on 1 procs for 859 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 = -379.250002961 -379.251267352 -379.251267352 Force two-norm initial, final = 0.510535 2.18246e-11 Force max component initial, final = 0.378402 1.41487e-11 Final line search alpha, max atom move = 1 1.41487e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4867 | 1.4867 | 1.4867 | 0.0 | 87.95 Neigh | 0.063817 | 0.063817 | 0.063817 | 0.0 | 3.78 Comm | 0.036847 | 0.036847 | 0.036847 | 0.0 | 2.18 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.0009346 | 0.0009346 | 0.0009346 | 0.0 | 0.06 Other | | 0.1019 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35814 ave 35814 max 35814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35814 Ave neighs/atom = 308.741 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 : 263733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263733 -379.22426 -379.22426 70.914973 -213.36639 109.96344 316.14786 -379.22426 0 263800 -379.22482 -379.22482 -15.643705 -41.648883 -17.802025 12.519793 -379.22482 0 263900 -379.22484 -379.22484 -0.92378295 0.10387317 -1.232073 -1.643149 -379.22484 0 264000 -379.22484 -379.22484 -0.10969548 -0.15826355 -0.18428982 0.013466925 -379.22484 0 264100 -379.22484 -379.22484 -0.00057097243 0.002436993 -0.0036424465 -0.0005074638 -379.22484 0 264137 -379.22484 -379.22484 5.5791625e-06 -7.0666105e-05 7.2855432e-05 1.454816e-05 -379.22484 0 Loop time of 0.715343 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 = -379.224258289 -379.224841137 -379.224841137 Force two-norm initial, final = 0.35041 5.73253e-07 Force max component initial, final = 0.276719 1.17565e-07 Final line search alpha, max atom move = 1 1.17565e-07 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60914 | 0.60914 | 0.60914 | 0.0 | 85.15 Neigh | 0.044185 | 0.044185 | 0.044185 | 0.0 | 6.18 Comm | 0.017048 | 0.017048 | 0.017048 | 0.0 | 2.38 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.06 Other | | 0.04442 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5948 ave 5948 max 5948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35802 ave 35802 max 35802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35802 Ave neighs/atom = 308.638 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 : 264137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264137 -379.22102 -379.22102 54.972808 2.1881983 14.129844 148.60038 -379.22102 0 264200 -379.22114 -379.22114 -2.4190535 2.5203263 -10.174264 0.39677668 -379.22114 0 264300 -379.22114 -379.22114 0.81107303 0.93830816 -4.356417 5.851328 -379.22114 0 264400 -379.22115 -379.22115 1.293082 6.8292158 0.85220701 -3.8021768 -379.22115 0 264500 -379.22115 -379.22115 -0.1715168 -0.10942739 -0.12524863 -0.27987438 -379.22115 0 264600 -379.22115 -379.22115 0.2716234 0.22766139 0.48997457 0.097234249 -379.22115 0 264700 -379.22115 -379.22115 -0.011951878 -0.0090429576 -0.035775892 0.0089632145 -379.22115 0 264726 -379.22115 -379.22115 -0.025744481 0.0087448148 -0.030328052 -0.055650205 -379.22115 0 Loop time of 1.25649 on 1 procs for 589 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 = -379.221023358 -379.221148586 -379.221148586 Force two-norm initial, final = 0.132112 8.05691e-05 Force max component initial, final = 0.130092 4.87179e-05 Final line search alpha, max atom move = 1 4.87179e-05 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.123 | 1.123 | 1.123 | 0.0 | 89.37 Neigh | 0.035443 | 0.035443 | 0.035443 | 0.0 | 2.82 Comm | 0.025311 | 0.025311 | 0.025311 | 0.0 | 2.01 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 0.05 Other | | 0.07202 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35806 ave 35806 max 35806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35806 Ave neighs/atom = 308.672 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 : 264726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264726 -379.2399 -379.2399 18.095444 202.5057 -80.382895 -67.836475 -379.2399 0 264800 -379.24002 -379.24002 -10.621684 -7.7750774 -15.078802 -9.011172 -379.24002 0 264900 -379.24003 -379.24003 1.4511777 -7.819004 10.562213 1.610324 -379.24003 0 265000 -379.24003 -379.24003 -0.020018194 0.03304963 0.066979614 -0.16008383 -379.24003 0 265100 -379.24003 -379.24003 -0.031108774 -0.090671955 -0.090438341 0.087783975 -379.24003 0 265200 -379.24003 -379.24003 0.0029929865 0.0028615813 0.0071579758 -0.0010405977 -379.24003 0 265300 -379.24003 -379.24003 0.00011508877 8.1442463e-05 0.00021294881 5.0875033e-05 -379.24003 0 265400 -379.24003 -379.24003 7.2639831e-07 4.2349929e-06 -7.8027563e-06 5.7469583e-06 -379.24003 0 265500 -379.24003 -379.24003 -4.5202453e-08 -1.1459067e-07 -1.6051969e-07 1.39503e-07 -379.24003 0 265538 -379.24003 -379.24003 2.1426481e-08 9.0784985e-09 2.3638613e-08 3.1562333e-08 -379.24003 0 Loop time of 1.46095 on 1 procs for 812 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 = -379.239899521 -379.240029546 -379.240029546 Force two-norm initial, final = 0.201341 3.57556e-11 Force max component initial, final = 0.177299 2.76349e-11 Final line search alpha, max atom move = 1 2.76349e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.295 | 1.295 | 1.295 | 0.0 | 88.64 Neigh | 0.038767 | 0.038767 | 0.038767 | 0.0 | 2.65 Comm | 0.032543 | 0.032543 | 0.032543 | 0.0 | 2.23 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.01 Modify | 0.00088334 | 0.00088334 | 0.00088334 | 0.0 | 0.06 Other | | 0.09354 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35826 ave 35826 max 35826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35826 Ave neighs/atom = 308.845 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 : 265538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265538 -379.27999 -379.27999 -37.258856 325.86785 -133.46828 -304.17614 -379.27999 0 265600 -379.28071 -379.28071 3.4288872 3.4257107 3.5138089 3.3471421 -379.28071 0 265700 -379.28074 -379.28074 -3.7989916 -6.5336343 -1.8730667 -2.9902738 -379.28074 0 265800 -379.28074 -379.28074 -1.4222192 -1.1915291 -0.7395431 -2.3355853 -379.28074 0 265900 -379.28074 -379.28074 -0.046328807 -0.078030254 -0.05077592 -0.010180248 -379.28074 0 266000 -379.28074 -379.28074 -0.13984259 0.083411438 -0.26781608 -0.23512311 -379.28074 0 266100 -379.28074 -379.28074 -0.0071821005 0.0036355318 -0.02846106 0.0032792268 -379.28074 0 266200 -379.28074 -379.28074 -0.0014044532 -0.0030436146 -0.00082276195 -0.0003469831 -379.28074 0 266300 -379.28074 -379.28074 -2.7415452e-06 -4.076062e-06 -1.5319145e-06 -2.6166591e-06 -379.28074 0 266400 -379.28074 -379.28074 2.6015105e-09 2.7395941e-09 7.8469653e-09 -2.7820278e-09 -379.28074 0 266440 -379.28074 -379.28074 -1.7737306e-09 1.9765666e-09 -7.0653726e-09 -2.3238589e-10 -379.28074 0 Loop time of 2.48248 on 1 procs for 902 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 = -379.279994277 -379.280742016 -379.280742016 Force two-norm initial, final = 0.411566 8.43215e-12 Force max component initial, final = 0.285297 6.18549e-12 Final line search alpha, max atom move = 1 6.18549e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.144 | 2.144 | 2.144 | 0.0 | 86.37 Neigh | 0.085841 | 0.085841 | 0.085841 | 0.0 | 3.46 Comm | 0.082828 | 0.082828 | 0.082828 | 0.0 | 3.34 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.01 Modify | 0.0010035 | 0.0010035 | 0.0010035 | 0.0 | 0.04 Other | | 0.1686 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 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 : 266440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266440 -379.34202 -379.34202 -152.10809 251.98961 -147.80515 -560.50874 -379.34202 0 266500 -379.34418 -379.34418 3.1942231 -11.267754 15.371986 5.4784367 -379.34418 0 266600 -379.34429 -379.34429 2.1933707 10.313502 -2.7724374 -0.96095208 -379.34429 0 266700 -379.34429 -379.34429 2.5956263 -0.55951396 2.8255116 5.5208811 -379.34429 0 266800 -379.34429 -379.34429 -0.73102772 -0.89744671 -0.60435321 -0.69128323 -379.34429 0 266900 -379.34429 -379.34429 0.017787663 0.0029187028 0.038484551 0.011959735 -379.34429 0 267000 -379.34429 -379.34429 -0.0010571485 -0.00093286917 -0.0010012227 -0.0012373536 -379.34429 0 267100 -379.34429 -379.34429 2.6975836e-07 -1.2971934e-05 -6.5169712e-06 2.0298181e-05 -379.34429 0 267200 -379.34429 -379.34429 4.1098499e-08 -3.0696926e-07 -2.3814783e-07 6.6841258e-07 -379.34429 0 267300 -379.34429 -379.34429 -2.024547e-08 -1.8858106e-08 -3.8546302e-08 -3.3320029e-09 -379.34429 0 267312 -379.34429 -379.34429 -6.9539573e-09 1.8589096e-10 -3.1683618e-09 -1.7879401e-08 -379.34429 0 Loop time of 1.74274 on 1 procs for 872 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 = -379.342015029 -379.34429112 -379.34429112 Force two-norm initial, final = 0.563244 1.60341e-11 Force max component initial, final = 0.490643 1.56521e-11 Final line search alpha, max atom move = 1 1.56521e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5212 | 1.5212 | 1.5212 | 0.0 | 87.29 Neigh | 0.054714 | 0.054714 | 0.054714 | 0.0 | 3.14 Comm | 0.050165 | 0.050165 | 0.050165 | 0.0 | 2.88 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.00096869 | 0.00096869 | 0.00096869 | 0.0 | 0.06 Other | | 0.1154 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 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 : 267312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267312 -379.43169 -379.43169 -299.63243 34.108391 -135.63466 -797.37102 -379.43169 0 267400 -379.4361 -379.4361 17.177903 13.7378 -9.155024 46.950932 -379.4361 0 267500 -379.43619 -379.43619 -9.2066611 0.82297325 -1.5863916 -26.856565 -379.43619 0 267600 -379.4362 -379.4362 2.777994 3.2560675 3.1339244 1.94399 -379.4362 0 267700 -379.43621 -379.43621 0.044899317 2.2663961 0.94405626 -3.0757544 -379.43621 0 267800 -379.43621 -379.43621 -0.057932923 -0.087715185 -0.083710861 -0.0023727237 -379.43621 0 267900 -379.43621 -379.43621 0.0027685728 0.037490991 -0.052426746 0.023241474 -379.43621 0 268000 -379.43621 -379.43621 -0.0095939603 -0.011066804 -0.0093659161 -0.0083491608 -379.43621 0 268100 -379.43621 -379.43621 5.2078477e-05 9.0488502e-05 5.8371262e-05 7.3756671e-06 -379.43621 0 268200 -379.43621 -379.43621 2.2272337e-08 -1.0946589e-07 1.6605894e-07 1.0223955e-08 -379.43621 0 268293 -379.43621 -379.43621 2.6135714e-08 1.3909983e-08 2.5318357e-08 3.9178801e-08 -379.43621 0 Loop time of 2.07677 on 1 procs for 981 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.43168773 -379.43620634 -379.43620634 Force two-norm initial, final = 0.726202 4.32087e-11 Force max component initial, final = 0.697729 3.42837e-11 Final line search alpha, max atom move = 1 3.42837e-11 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6578 | 1.6578 | 1.6578 | 0.0 | 79.83 Neigh | 0.2177 | 0.2177 | 0.2177 | 0.0 | 10.48 Comm | 0.054907 | 0.054907 | 0.054907 | 0.0 | 2.64 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.01 Modify | 0.0011175 | 0.0011175 | 0.0011175 | 0.0 | 0.05 Other | | 0.145 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 Neighbor list builds = 277 Dangerous builds = 210 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 268293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268293 -379.55334 -379.55334 -317.52118 24.576351 -99.038477 -878.10142 -379.55334 0 268300 -379.55653 -379.55653 -38.232337 -56.520205 -52.044299 -6.1325079 -379.55653 0 268400 -379.55856 -379.55856 -34.767068 -34.394058 -38.219091 -31.688057 -379.55856 0 268500 -379.55861 -379.55861 -0.80406033 -7.3086613 1.4372599 3.4592204 -379.55861 0 268600 -379.55861 -379.55861 0.07327007 -1.2983947 -0.49925897 2.0174639 -379.55861 0 268700 -379.55861 -379.55861 -0.043089215 -0.42468085 -0.47972893 0.77514214 -379.55861 0 268800 -379.55861 -379.55861 0.30866155 0.18860125 0.25786103 0.47952238 -379.55861 0 268900 -379.55861 -379.55861 0.013148624 0.056107009 0.10607528 -0.12273642 -379.55861 0 269000 -379.55861 -379.55861 -0.031998585 -0.1331052 -0.097472375 0.13458182 -379.55861 0 269100 -379.55861 -379.55861 -0.0023560915 0.0041310784 -0.0070872037 -0.004112149 -379.55861 0 269200 -379.55861 -379.55861 -2.8002019e-05 -1.5738154e-05 -4.1900638e-05 -2.6367265e-05 -379.55861 0 269300 -379.55861 -379.55861 -3.8149731e-07 -4.0830632e-07 -4.2455622e-07 -3.1162937e-07 -379.55861 0 269400 -379.55861 -379.55861 -1.7720927e-08 -2.7687367e-08 -2.1764216e-08 -3.7111968e-09 -379.55861 0 269466 -379.55861 -379.55861 -2.7779382e-08 -4.0737727e-08 -1.9705283e-08 -2.2895136e-08 -379.55861 0 Loop time of 2.99354 on 1 procs for 1173 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 = -379.553344773 -379.558609882 -379.558609882 Force two-norm initial, final = 0.796546 4.44873e-11 Force max component initial, final = 0.767949 3.56063e-11 Final line search alpha, max atom move = 1 3.56063e-11 Iterations, force evaluations = 1173 2346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6204 | 2.6204 | 2.6204 | 0.0 | 87.54 Neigh | 0.11048 | 0.11048 | 0.11048 | 0.0 | 3.69 Comm | 0.085262 | 0.085262 | 0.085262 | 0.0 | 2.85 Output | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.01 Modify | 0.0014763 | 0.0014763 | 0.0014763 | 0.0 | 0.05 Other | | 0.1756 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35875 ave 35875 max 35875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35875 Ave neighs/atom = 309.267 Neighbor list builds = 125 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 : 269466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269466 -379.70032 -379.70032 -230.46394 174.54503 -40.136627 -825.80022 -379.70032 0 269500 -379.70456 -379.70456 53.944714 83.639609 36.709755 41.484777 -379.70456 0 269600 -379.70484 -379.70484 -27.808548 -18.504975 -29.82329 -35.09738 -379.70484 0 269700 -379.70486 -379.70486 0.79301979 2.2949049 0.82973741 -0.74558294 -379.70486 0 269800 -379.70487 -379.70487 0.13290205 0.99996304 -2.7201341 2.1188772 -379.70487 0 269900 -379.70487 -379.70487 0.044157708 0.15126171 -0.093206296 0.074417712 -379.70487 0 269920 -379.70487 -379.70487 0.058997304 0.095363031 -0.034290739 0.11591962 -379.70487 0 Loop time of 1.11478 on 1 procs for 454 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 = -379.700323094 -379.704865852 -379.704865852 Force two-norm initial, final = 0.765087 0.000135494 Force max component initial, final = 0.721841 0.000101339 Final line search alpha, max atom move = 1 0.000101339 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85728 | 0.85728 | 0.85728 | 0.0 | 76.90 Neigh | 0.15939 | 0.15939 | 0.15939 | 0.0 | 14.30 Comm | 0.036978 | 0.036978 | 0.036978 | 0.0 | 3.32 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.04 Other | | 0.06053 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35875 ave 35875 max 35875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35875 Ave neighs/atom = 309.267 Neighbor list builds = 209 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269920 -379.85999 -379.85999 -107.41808 359.8919 33.811437 -715.95758 -379.85999 0 270000 -379.86342 -379.86342 -1.1852754 2.907458 -10.154824 3.6915402 -379.86342 0 270100 -379.86342 -379.86342 2.2739274 3.3191108 2.2890808 1.2135905 -379.86342 0 270200 -379.86343 -379.86343 0.3087091 0.76982337 -2.0241141 2.180418 -379.86343 0 270300 -379.86343 -379.86343 -0.1732803 -0.11781375 -0.048245563 -0.35378159 -379.86343 0 270400 -379.86343 -379.86343 -0.02911568 0.0016286495 -0.056244686 -0.032731004 -379.86343 0 270446 -379.86343 -379.86343 -0.0090174866 0.041555954 -0.030955738 -0.037652676 -379.86343 0 Loop time of 1.1164 on 1 procs for 526 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.859990452 -379.8634263 -379.8634263 Force two-norm initial, final = 0.725983 5.69977e-05 Force max component initial, final = 0.625612 3.62954e-05 Final line search alpha, max atom move = 1 3.62954e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96676 | 0.96676 | 0.96676 | 0.0 | 86.60 Neigh | 0.052062 | 0.052062 | 0.052062 | 0.0 | 4.66 Comm | 0.023916 | 0.023916 | 0.023916 | 0.0 | 2.14 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00063467 | 0.00063467 | 0.00063467 | 0.0 | 0.06 Other | | 0.0729 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 270446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270446 -380.01963 -380.01963 -6.7813128 486.50272 107.66314 -614.50979 -380.01963 0 270500 -380.02203 -380.02203 -3.3882931 29.093852 -22.154988 -17.103743 -380.02203 0 270600 -380.02211 -380.02211 -4.6493617 -2.785268 -6.458026 -4.7047912 -380.02211 0 270700 -380.02211 -380.02211 -2.0926443 -2.628232 -2.3932608 -1.2564401 -380.02211 0 270800 -380.02211 -380.02211 -0.0084559559 0.019077536 -0.0407376 -0.0037078038 -380.02211 0 270896 -380.02211 -380.02211 0.0016819848 -0.0040695093 0.0047535943 0.0043618693 -380.02211 0 Loop time of 0.987094 on 1 procs for 450 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 = -380.019634648 -380.02210953 -380.02210953 Force two-norm initial, final = 0.711416 6.75979e-06 Force max component initial, final = 0.536874 4.15305e-06 Final line search alpha, max atom move = 1 4.15305e-06 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85225 | 0.85225 | 0.85225 | 0.0 | 86.34 Neigh | 0.054311 | 0.054311 | 0.054311 | 0.0 | 5.50 Comm | 0.021053 | 0.021053 | 0.021053 | 0.0 | 2.13 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.05 Other | | 0.05888 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 270896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270896 -380.16948 -380.16948 5.4627741 449.36473 151.71289 -584.68931 -380.16948 0 270900 -380.17087 -380.17087 -59.963265 -21.102568 -178.80688 20.019649 -380.17087 0 271000 -380.17135 -380.17135 -0.32648386 -0.61027017 -0.19218178 -0.17699963 -380.17135 0 271100 -380.17135 -380.17135 -0.55572228 -0.21538146 -0.94752278 -0.50426261 -380.17135 0 271200 -380.17135 -380.17135 -0.22175137 -0.19933811 -0.36044018 -0.10547581 -380.17135 0 271300 -380.17135 -380.17135 -0.034383253 -0.11484978 0.42510392 -0.4134039 -380.17135 0 271400 -380.17135 -380.17135 0.0023030211 0.0023712099 0.0011891468 0.0033487066 -380.17135 0 271500 -380.17135 -380.17135 8.6956095e-05 -1.5974886e-05 9.5780046e-05 0.00018106313 -380.17135 0 271600 -380.17135 -380.17135 1.5359737e-07 -2.5148721e-06 -5.7744879e-07 3.553113e-06 -380.17135 0 271700 -380.17135 -380.17135 4.4988549e-09 3.5947639e-08 -5.085336e-08 2.8402287e-08 -380.17135 0 271746 -380.17135 -380.17135 -1.0927676e-08 -1.0640343e-08 -6.6224549e-09 -1.5520229e-08 -380.17135 0 Loop time of 1.81396 on 1 procs for 850 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 = -380.169476733 -380.171352905 -380.171352905 Force two-norm initial, final = 0.673667 1.94128e-11 Force max component initial, final = 0.510795 1.3563e-11 Final line search alpha, max atom move = 1 1.3563e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6107 | 1.6107 | 1.6107 | 0.0 | 88.80 Neigh | 0.035888 | 0.035888 | 0.035888 | 0.0 | 1.98 Comm | 0.038697 | 0.038697 | 0.038697 | 0.0 | 2.13 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.0010417 | 0.0010417 | 0.0010417 | 0.0 | 0.06 Other | | 0.1274 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 271746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271746 -380.30416 -380.30416 -54.456325 274.91047 173.05526 -611.3347 -380.30416 0 271800 -380.30564 -380.30564 -1.6194461 18.746154 -11.748258 -11.856234 -380.30564 0 271900 -380.30569 -380.30569 -3.1949404 -1.1315918 -8.2231775 -0.23005182 -380.30569 0 272000 -380.30569 -380.30569 1.2024242 0.39755153 3.3670188 -0.15729768 -380.30569 0 272100 -380.30569 -380.30569 -1.5847988 -1.7479164 -1.5246997 -1.4817804 -380.30569 0 272200 -380.30569 -380.30569 0.0070375109 0.15226444 0.016291672 -0.14744357 -380.30569 0 272300 -380.30569 -380.30569 0.0016666824 0.0020331578 0.0023597137 0.00060717558 -380.30569 0 272400 -380.30569 -380.30569 2.5783585e-05 2.0028845e-05 6.5435457e-06 5.0778363e-05 -380.30569 0 272500 -380.30569 -380.30569 4.4963746e-08 -1.6474967e-06 1.6824848e-06 9.9903188e-08 -380.30569 0 272600 -380.30569 -380.30569 -5.6494033e-09 1.5404664e-08 -3.7213401e-08 4.8605268e-09 -380.30569 0 272629 -380.30569 -380.30569 1.2964751e-09 8.8211386e-10 1.3805022e-09 1.6268093e-09 -380.30569 0 Loop time of 2.13898 on 1 procs for 883 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 = -380.304157762 -380.305686911 -380.305686911 Force two-norm initial, final = 0.61728 2.51616e-12 Force max component initial, final = 0.534062 1.42159e-12 Final line search alpha, max atom move = 1 1.42159e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8997 | 1.8997 | 1.8997 | 0.0 | 88.81 Neigh | 0.055281 | 0.055281 | 0.055281 | 0.0 | 2.58 Comm | 0.064677 | 0.064677 | 0.064677 | 0.0 | 3.02 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.00095248 | 0.00095248 | 0.00095248 | 0.0 | 0.04 Other | | 0.1182 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 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 : 272629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272629 -380.41993 -380.41993 -94.184191 112.64117 216.1004 -611.29415 -380.41993 0 272700 -380.42118 -380.42118 -20.446076 -21.811305 -11.984271 -27.542653 -380.42118 0 272800 -380.4212 -380.4212 -0.18107219 -0.25009152 0.030767239 -0.3238923 -380.4212 0 272900 -380.4212 -380.4212 0.10740151 0.14348943 0.026681898 0.15203321 -380.4212 0 273000 -380.4212 -380.4212 3.804574e-05 -0.00055812434 -0.00052763638 0.0011998979 -380.4212 0 273060 -380.4212 -380.4212 -4.8393851e-08 -1.558179e-07 -1.8685929e-09 1.2504941e-08 -380.4212 0 Loop time of 0.865027 on 1 procs for 431 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.419927416 -380.421202009 -380.421202009 Force two-norm initial, final = 0.584218 2.06585e-09 Force max component initial, final = 0.533998 4.4334e-10 Final line search alpha, max atom move = 1 4.4334e-10 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74198 | 0.74198 | 0.74198 | 0.0 | 85.78 Neigh | 0.042129 | 0.042129 | 0.042129 | 0.0 | 4.87 Comm | 0.021076 | 0.021076 | 0.021076 | 0.0 | 2.44 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 0.06 Other | | 0.05924 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 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 : 273060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273060 -380.51314 -380.51314 -111.6444 -44.039858 263.25795 -554.15129 -380.51314 0 273100 -380.51408 -380.51408 90.140634 70.399475 117.87372 82.148706 -380.51408 0 273200 -380.51416 -380.51416 -2.2256703 -2.7705784 -0.30887058 -3.5975619 -380.51416 0 273300 -380.51416 -380.51416 -1.1341995 0.75811873 -2.6889752 -1.4717419 -380.51416 0 273400 -380.51417 -380.51417 0.87969576 0.45389939 1.1394515 1.0457364 -380.51417 0 273500 -380.51417 -380.51417 0.021597153 0.00050231436 -0.11782044 0.18210958 -380.51417 0 273600 -380.51417 -380.51417 0.00055182405 0.00060545683 0.00023287404 0.00081714129 -380.51417 0 273700 -380.51417 -380.51417 2.5173801e-05 2.1411964e-05 6.8978961e-05 -1.4869523e-05 -380.51417 0 273778 -380.51417 -380.51417 1.1642839e-05 6.5929885e-06 4.101342e-05 -1.267789e-05 -380.51417 0 Loop time of 1.65235 on 1 procs for 718 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 = -380.513143203 -380.514165257 -380.514165257 Force two-norm initial, final = 0.544554 3.81437e-08 Force max component initial, final = 0.484042 3.58138e-08 Final line search alpha, max atom move = 1 3.58138e-08 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4195 | 1.4195 | 1.4195 | 0.0 | 85.91 Neigh | 0.071823 | 0.071823 | 0.071823 | 0.0 | 4.35 Comm | 0.050302 | 0.050302 | 0.050302 | 0.0 | 3.04 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.01 Modify | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 0.05 Other | | 0.1097 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36010 ave 36010 max 36010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36010 Ave neighs/atom = 310.431 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 : 273778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273778 -380.58119 -380.58119 -125.79884 -204.78234 287.15839 -459.77257 -380.58119 0 273800 -380.5818 -380.5818 -26.83154 -5.0790026 -50.466303 -24.949315 -380.5818 0 273900 -380.58194 -380.58194 -2.1366252 0.29094383 1.5799697 -8.2807892 -380.58194 0 274000 -380.58194 -380.58194 -1.8101866 -0.75344862 -2.6746144 -2.0024969 -380.58194 0 274100 -380.58194 -380.58194 0.0034842196 0.011406292 0.00053717248 -0.0014908053 -380.58194 0 274200 -380.58194 -380.58194 -3.3815411e-06 0.00017695046 -0.00010603455 -8.1060529e-05 -380.58194 0 274300 -380.58194 -380.58194 1.938472e-08 1.9994249e-08 1.8214e-08 1.9945913e-08 -380.58194 0 274367 -380.58194 -380.58194 1.0784451e-08 2.0189452e-09 1.5273771e-08 1.5060637e-08 -380.58194 0 Loop time of 1.71408 on 1 procs for 589 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.581187704 -380.581937271 -380.581937271 Force two-norm initial, final = 0.511593 2.00704e-11 Force max component initial, final = 0.401567 1.33355e-11 Final line search alpha, max atom move = 1 1.33355e-11 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4175 | 1.4175 | 1.4175 | 0.0 | 82.70 Neigh | 0.11947 | 0.11947 | 0.11947 | 0.0 | 6.97 Comm | 0.076311 | 0.076311 | 0.076311 | 0.0 | 4.45 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.04 Other | | 0.09996 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36042 ave 36042 max 36042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36042 Ave neighs/atom = 310.707 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 : 274367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274367 -380.62359 -380.62359 -160.04924 -391.1226 259.77773 -348.80286 -380.62359 0 274400 -380.62405 -380.62405 -46.316086 -97.416919 -16.38769 -25.143648 -380.62405 0 274500 -380.6241 -380.6241 -1.5940226 0.98049197 -1.6567827 -4.1057771 -380.6241 0 274600 -380.6241 -380.6241 -0.5296901 -0.46705641 -0.68742219 -0.43459168 -380.6241 0 274700 -380.6241 -380.6241 -0.013167759 -0.0061784308 -0.014222107 -0.01910274 -380.6241 0 274800 -380.6241 -380.6241 0.00029214172 0.0022533756 0.00050131649 -0.0018782669 -380.6241 0 274900 -380.6241 -380.6241 3.4580681e-05 1.5647114e-05 6.2894903e-05 2.5200025e-05 -380.6241 0 275000 -380.6241 -380.6241 -1.3218757e-08 7.904875e-09 -5.2240289e-08 4.6791433e-09 -380.6241 0 275084 -380.6241 -380.6241 -3.4180161e-09 -2.4683277e-09 -3.9236349e-09 -3.8620858e-09 -380.6241 0 Loop time of 1.3704 on 1 procs for 717 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 = -380.623590193 -380.624104332 -380.624104332 Force two-norm initial, final = 0.514632 7.54725e-12 Force max component initial, final = 0.341573 3.42522e-12 Final line search alpha, max atom move = 1 3.42522e-12 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.225 | 1.225 | 1.225 | 0.0 | 89.39 Neigh | 0.031421 | 0.031421 | 0.031421 | 0.0 | 2.29 Comm | 0.029939 | 0.029939 | 0.029939 | 0.0 | 2.18 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.01 Modify | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 0.05 Other | | 0.08316 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 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 : 275084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275084 -380.6418 -380.6418 -172.41538 -522.84282 220.72439 -215.12771 -380.6418 0 275100 -380.64207 -380.64207 13.290364 -8.6193645 24.382089 24.108366 -380.64207 0 275200 -380.64211 -380.64211 -2.7494351 6.5261199 -2.0949363 -12.679489 -380.64211 0 275300 -380.64211 -380.64211 -0.38663889 -0.98358209 -2.5695086 2.393174 -380.64211 0 275400 -380.64211 -380.64211 -0.39704327 -0.36144942 -0.36880202 -0.46087837 -380.64211 0 275500 -380.64211 -380.64211 -0.12153167 -0.099879629 -0.1870577 -0.07765767 -380.64211 0 275600 -380.64211 -380.64211 -0.0024867339 -0.0037445291 -0.00012647544 -0.0035891971 -380.64211 0 275700 -380.64211 -380.64211 -0.00014537335 -6.9339654e-05 -0.00020721536 -0.00015956503 -380.64211 0 275800 -380.64211 -380.64211 -2.8583295e-05 -3.7710732e-05 -3.5768442e-05 -1.227071e-05 -380.64211 0 275900 -380.64211 -380.64211 -1.5355539e-08 -5.8878469e-08 -1.5611501e-08 2.8423353e-08 -380.64211 0 275938 -380.64211 -380.64211 -4.4723208e-08 -6.9005464e-08 8.346458e-09 -7.3510619e-08 -380.64211 0 Loop time of 2.54719 on 1 procs for 854 steps with 116 atoms 57.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.641800033 -380.642110953 -380.642110953 Force two-norm initial, final = 0.532199 8.90715e-11 Force max component initial, final = 0.456549 6.41861e-11 Final line search alpha, max atom move = 1 6.41861e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3211 | 2.3211 | 2.3211 | 0.0 | 91.12 Neigh | 0.020408 | 0.020408 | 0.020408 | 0.0 | 0.80 Comm | 0.042815 | 0.042815 | 0.042815 | 0.0 | 1.68 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.01 Modify | 0.0008924 | 0.0008924 | 0.0008924 | 0.0 | 0.04 Other | | 0.1617 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5920 ave 5920 max 5920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 275938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275938 -380.63666 -380.63666 -112.03184 -514.15983 227.58125 -49.51694 -380.63666 0 276000 -380.63681 -380.63681 -5.5232312 -11.110543 0.90307485 -6.3622251 -380.63681 0 276100 -380.63681 -380.63681 0.14173881 -1.6595788 0.8628271 1.2219681 -380.63681 0 276200 -380.63681 -380.63681 -0.058228557 -0.046332234 -0.22470268 0.096349248 -380.63681 0 276300 -380.63681 -380.63681 -0.019405802 -0.020363071 -0.11454683 0.076692492 -380.63681 0 276400 -380.63681 -380.63681 -0.00055237853 -0.00054704592 -0.00044691405 -0.00066317563 -380.63681 0 276500 -380.63681 -380.63681 -1.6310495e-05 -7.6638162e-05 -2.3452784e-05 5.1159462e-05 -380.63681 0 276600 -380.63681 -380.63681 -1.4528836e-10 -3.4630556e-07 5.7726676e-07 -2.3139707e-07 -380.63681 0 276606 -380.63681 -380.63681 1.0305647e-06 1.3344708e-06 5.267791e-07 1.2304443e-06 -380.63681 0 Loop time of 1.08104 on 1 procs for 668 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.636661143 -380.636811373 -380.636811373 Force two-norm initial, final = 0.493608 1.66679e-09 Force max component initial, final = 0.448909 1.16542e-09 Final line search alpha, max atom move = 1 1.16542e-09 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97041 | 0.97041 | 0.97041 | 0.0 | 89.77 Neigh | 0.013616 | 0.013616 | 0.013616 | 0.0 | 1.26 Comm | 0.025059 | 0.025059 | 0.025059 | 0.0 | 2.32 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.01 Modify | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.06 Other | | 0.07114 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 276606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276606 -380.58647 -380.58647 234.68069 161.74238 129.50972 412.78996 -380.58647 0 276700 -380.58697 -380.58697 -1.9177405 -3.4783602 -3.4290448 1.1541835 -380.58697 0 276800 -380.58697 -380.58697 0.16888911 0.16300485 -0.27651723 0.62017972 -380.58697 0 276900 -380.58697 -380.58697 0.00094267083 0.014729699 0.0078615793 -0.019763266 -380.58697 0 277000 -380.58697 -380.58697 1.4032593e-05 -1.2718124e-05 2.0528967e-05 3.4286934e-05 -380.58697 0 277100 -380.58697 -380.58697 -1.7924874e-07 -2.5492948e-07 -1.9855489e-07 -8.4261843e-08 -380.58697 0 277200 -380.58697 -380.58697 1.0846409e-08 1.7582333e-08 -4.7994602e-09 1.9756354e-08 -380.58697 0 277240 -380.58697 -380.58697 -1.4718414e-11 3.9410395e-10 3.8482769e-10 -8.2308688e-10 -380.58697 0 Loop time of 1.0798 on 1 procs for 634 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.58647242 -380.586969214 -380.586969214 Force two-norm initial, final = 0.40921 2.10512e-12 Force max component initial, final = 0.360376 7.18578e-13 Final line search alpha, max atom move = 1 7.18578e-13 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9455 | 0.9455 | 0.9455 | 0.0 | 87.56 Neigh | 0.037705 | 0.037705 | 0.037705 | 0.0 | 3.49 Comm | 0.025393 | 0.025393 | 0.025393 | 0.0 | 2.35 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.06 Other | | 0.0704 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36062 ave 36062 max 36062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36062 Ave neighs/atom = 310.879 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 : 277240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277240 -380.5518 -380.5518 -26.627048 -415.12143 220.02134 115.21895 -380.5518 0 277300 -380.55191 -380.55191 -3.9620339 -5.2630615 -5.7857595 -0.83728089 -380.55191 0 277400 -380.55191 -380.55191 0.01717257 0.036214244 -0.39777293 0.4130764 -380.55191 0 277500 -380.55191 -380.55191 0.0021922269 0.0018205385 -0.031711364 0.036467506 -380.55191 0 277577 -380.55191 -380.55191 -0.00039077141 -0.00042863064 0.00014061298 -0.00088429658 -380.55191 0 Loop time of 0.556731 on 1 procs for 337 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.551800863 -380.551910387 -380.551910387 Force two-norm initial, final = 0.42275 1.11659e-06 Force max component initial, final = 0.362469 7.72064e-07 Final line search alpha, max atom move = 1 7.72064e-07 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.498 | 0.498 | 0.498 | 0.0 | 89.45 Neigh | 0.0092406 | 0.0092406 | 0.0092406 | 0.0 | 1.66 Comm | 0.01254 | 0.01254 | 0.01254 | 0.0 | 2.25 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 Modify | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.06 Other | | 0.03656 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36034 ave 36034 max 36034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36034 Ave neighs/atom = 310.638 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 : 277577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277577 -380.49668 -380.49668 83.788718 -284.57805 234.09673 301.84747 -380.49668 0 277600 -380.49691 -380.49691 -21.620996 -30.853053 -18.565029 -15.444905 -380.49691 0 277700 -380.49693 -380.49693 -1.3152491 -7.6944449 -1.3702275 5.1189252 -380.49693 0 277800 -380.49693 -380.49693 0.34647308 -0.30330886 -0.44165771 1.7843858 -380.49693 0 277900 -380.49693 -380.49693 0.011043338 0.070951205 -0.05639599 0.0185748 -380.49693 0 278000 -380.49693 -380.49693 -2.6729629e-07 1.2688259e-06 -3.1451867e-06 1.0744719e-06 -380.49693 0 278100 -380.49693 -380.49693 1.0679402e-07 3.9695483e-08 1.2473163e-07 1.5595495e-07 -380.49693 0 278129 -380.49693 -380.49693 -3.1359473e-09 -2.172282e-09 -5.8072314e-09 -1.4283283e-09 -380.49693 0 Loop time of 0.917553 on 1 procs for 552 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 = -380.496678219 -380.49693338 -380.49693338 Force two-norm initial, final = 0.417921 7.39955e-12 Force max component initial, final = 0.263557 5.07004e-12 Final line search alpha, max atom move = 1 5.07004e-12 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79833 | 0.79833 | 0.79833 | 0.0 | 87.01 Neigh | 0.038054 | 0.038054 | 0.038054 | 0.0 | 4.15 Comm | 0.021812 | 0.021812 | 0.021812 | 0.0 | 2.38 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.06 Other | | 0.0587 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36010 ave 36010 max 36010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36010 Ave neighs/atom = 310.431 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 : 278129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278129 -380.42708 -380.42708 174.42568 -205.28912 229.86549 498.70066 -380.42708 0 278200 -380.42782 -380.42782 -0.71072237 2.0259922 -1.6957943 -2.462365 -380.42782 0 278300 -380.42783 -380.42783 0.75325878 0.64450227 -0.77802111 2.3932952 -380.42783 0 278400 -380.42783 -380.42783 1.9964128 4.4601121 0.28160059 1.2475258 -380.42783 0 278500 -380.42783 -380.42783 0.033062439 0.055169748 0.013051083 0.030966485 -380.42783 0 278600 -380.42783 -380.42783 0.003414379 0.030628784 0.0030585929 -0.02344424 -380.42783 0 278700 -380.42783 -380.42783 0.00028548552 0.00061603377 -0.00040896877 0.00064939156 -380.42783 0 278800 -380.42783 -380.42783 1.0369118e-05 6.3884103e-06 1.8237686e-05 6.4812573e-06 -380.42783 0 278900 -380.42783 -380.42783 2.4392536e-08 5.4032826e-08 1.1418925e-07 -9.5044466e-08 -380.42783 0 278965 -380.42783 -380.42783 2.9931152e-09 2.9719569e-11 3.8176599e-09 5.1319663e-09 -380.42783 0 Loop time of 1.45123 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 = -380.427079859 -380.427827544 -380.427827544 Force two-norm initial, final = 0.51908 7.23224e-12 Force max component initial, final = 0.435461 4.48073e-12 Final line search alpha, max atom move = 1 4.48073e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2827 | 1.2827 | 1.2827 | 0.0 | 88.39 Neigh | 0.037543 | 0.037543 | 0.037543 | 0.0 | 2.59 Comm | 0.033712 | 0.033712 | 0.033712 | 0.0 | 2.32 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 0.06 Other | | 0.09621 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35978 ave 35978 max 35978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35978 Ave neighs/atom = 310.155 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278965 -380.35183 -380.35183 208.27887 -198.60575 206.18099 617.26137 -380.35183 0 279000 -380.35305 -380.35305 21.528052 50.169819 -19.134776 33.549114 -380.35305 0 279100 -380.35313 -380.35313 0.020073265 5.6123424 -3.353646 -2.1984766 -380.35313 0 279200 -380.35313 -380.35313 -0.4764205 -1.6507514 0.77648006 -0.55499012 -380.35313 0 279300 -380.35313 -380.35313 -0.33580841 -0.22550846 -0.97154208 0.1896253 -380.35313 0 279400 -380.35313 -380.35313 0.023200071 -0.01652131 0.32624418 -0.24012266 -380.35313 0 279500 -380.35313 -380.35313 0.070730704 0.038505273 0.052435649 0.12125119 -380.35313 0 279600 -380.35313 -380.35313 0.001526009 0.0012115685 0.0018287032 0.0015377553 -380.35313 0 279700 -380.35313 -380.35313 -9.1207797e-05 0.0001548273 -0.0001867353 -0.0002417154 -380.35313 0 279800 -380.35313 -380.35313 3.0803122e-08 1.8303472e-07 -2.3754778e-07 1.4692242e-07 -380.35313 0 279889 -380.35313 -380.35313 1.1336613e-09 3.0854919e-09 5.040829e-09 -4.725337e-09 -380.35313 0 Loop time of 1.53002 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 = -380.351834956 -380.353134492 -380.353134492 Force two-norm initial, final = 0.605834 9.52383e-12 Force max component initial, final = 0.539047 4.40249e-12 Final line search alpha, max atom move = 1 4.40249e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3312 | 1.3312 | 1.3312 | 0.0 | 87.01 Neigh | 0.066344 | 0.066344 | 0.066344 | 0.0 | 4.34 Comm | 0.03586 | 0.03586 | 0.03586 | 0.0 | 2.34 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.01 Modify | 0.00087571 | 0.00087571 | 0.00087571 | 0.0 | 0.06 Other | | 0.09555 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35986 ave 35986 max 35986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35986 Ave neighs/atom = 310.224 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 : 279889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279889 -380.2806 -380.2806 189.9248 -216.49641 181.38229 604.88852 -380.2806 0 279900 -380.28169 -380.28169 -28.809881 5.4657567 -110.43379 18.53839 -380.28169 0 280000 -380.28195 -380.28195 0.86843097 3.2603287 -0.13454068 -0.52049513 -380.28195 0 280100 -380.28195 -380.28195 -0.15022603 -0.028060114 -0.75677159 0.33415363 -380.28195 0 280200 -380.28195 -380.28195 0.43275482 0.48905227 0.54348253 0.26572966 -380.28195 0 280300 -380.28195 -380.28195 0.0089213875 -0.041167233 0.017008144 0.050923251 -380.28195 0 280400 -380.28195 -380.28195 0.0023758637 0.00088395501 0.0020631128 0.0041805234 -380.28195 0 280500 -380.28195 -380.28195 -3.1490978e-07 3.4651703e-06 -2.8085291e-06 -1.6013706e-06 -380.28195 0 280600 -380.28195 -380.28195 -2.1469526e-08 -1.6445026e-08 -8.6194377e-09 -3.9344115e-08 -380.28195 0 280700 -380.28195 -380.28195 2.4052808e-09 -9.3667938e-09 4.956439e-09 1.1626197e-08 -380.28195 0 280706 -380.28195 -380.28195 -3.7194442e-11 -1.2007576e-09 -6.4380037e-09 7.5271779e-09 -380.28195 0 Loop time of 1.36603 on 1 procs for 817 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.280596919 -380.28194857 -380.28194857 Force two-norm initial, final = 0.595458 1.0475e-11 Force max component initial, final = 0.528317 6.57344e-12 Final line search alpha, max atom move = 1 6.57344e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1997 | 1.1997 | 1.1997 | 0.0 | 87.83 Neigh | 0.046107 | 0.046107 | 0.046107 | 0.0 | 3.38 Comm | 0.031656 | 0.031656 | 0.031656 | 0.0 | 2.32 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.02 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.06 Other | | 0.08754 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35970 ave 35970 max 35970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35970 Ave neighs/atom = 310.086 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 : 280706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280706 -380.21963 -380.21963 78.519609 -356.88989 135.83457 456.61415 -380.21963 0 280800 -380.22045 -380.22045 0.35344961 4.5015608 0.657791 -4.099003 -380.22045 0 280900 -380.22045 -380.22045 -1.0871773 -1.82339 -0.22006277 -1.2180791 -380.22045 0 281000 -380.22045 -380.22045 -0.082868517 -0.15346322 0.079694746 -0.17483708 -380.22045 0 281100 -380.22045 -380.22045 0.010858836 0.018656531 0.0077957449 0.0061242309 -380.22045 0 281200 -380.22045 -380.22045 1.8627657e-06 7.1346087e-06 -1.0157693e-06 -5.3054241e-07 -380.22045 0 281300 -380.22045 -380.22045 7.0479445e-08 -1.0255193e-07 -4.8926375e-07 8.0325402e-07 -380.22045 0 281400 -380.22045 -380.22045 -5.8926768e-09 2.8366791e-09 -1.2804397e-08 -7.7103128e-09 -380.22045 0 281414 -380.22045 -380.22045 -2.2562814e-10 7.9164028e-10 -7.8101528e-10 -6.8750943e-10 -380.22045 0 Loop time of 1.16786 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 = -380.219628022 -380.220448191 -380.220448191 Force two-norm initial, final = 0.527933 1.91459e-12 Force max component initial, final = 0.398867 6.91723e-13 Final line search alpha, max atom move = 1 6.91723e-13 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0302 | 1.0302 | 1.0302 | 0.0 | 88.21 Neigh | 0.036111 | 0.036111 | 0.036111 | 0.0 | 3.09 Comm | 0.026747 | 0.026747 | 0.026747 | 0.0 | 2.29 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.06 Other | | 0.07397 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 281414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281414 -380.17281 -380.17281 -5.5738361 -363.39864 77.167036 269.51009 -380.17281 0 281500 -380.17313 -380.17313 -3.5313632 -0.32617624 -5.2239173 -5.043996 -380.17313 0 281600 -380.17313 -380.17313 -4.2826382 -5.3246547 -2.7447991 -4.7784608 -380.17313 0 281700 -380.17313 -380.17313 -1.1877594 -0.65701772 -1.1569818 -1.7492788 -380.17313 0 281800 -380.17313 -380.17313 -0.29430497 0.28713085 0.24128758 -1.4113334 -380.17313 0 281900 -380.17313 -380.17313 0.36045195 -0.22737667 -0.095400746 1.4041333 -380.17313 0 282000 -380.17313 -380.17313 0.021288703 -0.099407135 0.39137884 -0.2281056 -380.17313 0 282100 -380.17313 -380.17313 0.032686403 -0.04753922 0.18401554 -0.038417111 -380.17313 0 282200 -380.17313 -380.17313 -0.049450607 -0.024851223 -0.065589735 -0.057910865 -380.17313 0 282300 -380.17313 -380.17313 -0.0018295501 -0.0026472259 -0.0016119468 -0.0012294777 -380.17313 0 282400 -380.17313 -380.17313 -0.00019407723 -0.0003750894 -9.504326e-05 -0.00011209903 -380.17313 0 282500 -380.17313 -380.17313 -3.9070064e-06 -3.3720219e-06 -2.728236e-06 -5.6207612e-06 -380.17313 0 282600 -380.17313 -380.17313 6.7029562e-09 9.7851589e-10 5.0392341e-09 1.4091119e-08 -380.17313 0 282618 -380.17313 -380.17313 -6.7863674e-10 1.248807e-09 1.9064233e-09 -5.1911405e-09 -380.17313 0 Loop time of 2.00278 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 = -380.172806453 -380.173131612 -380.173131612 Force two-norm initial, final = 0.404724 1.00741e-11 Force max component initial, final = 0.31746 4.53422e-12 Final line search alpha, max atom move = 1 4.53422e-12 Iterations, force evaluations = 1204 2408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8017 | 1.8017 | 1.8017 | 0.0 | 89.96 Neigh | 0.023494 | 0.023494 | 0.023494 | 0.0 | 1.17 Comm | 0.044585 | 0.044585 | 0.044585 | 0.0 | 2.23 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.01 Modify | 0.0012164 | 0.0012164 | 0.0012164 | 0.0 | 0.06 Other | | 0.1316 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 282618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282618 -380.14548 -380.14548 -35.520555 -210.85206 16.708894 87.5815 -380.14548 0 282700 -380.14553 -380.14553 -0.54954931 -0.7986911 -1.8308359 0.98087903 -380.14553 0 282800 -380.14553 -380.14553 0.20130095 0.29565806 0.11626825 0.19197655 -380.14553 0 282806 -380.14553 -380.14553 0.093789024 0.18073762 0.040919759 0.059709694 -380.14553 0 Loop time of 0.31746 on 1 procs for 188 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.145476331 -380.145534296 -380.145534296 Force two-norm initial, final = 0.20121 0.000218665 Force max component initial, final = 0.184198 0.000157905 Final line search alpha, max atom move = 1 0.000157905 Iterations, force evaluations = 188 376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27815 | 0.27815 | 0.27815 | 0.0 | 87.62 Neigh | 0.011756 | 0.011756 | 0.011756 | 0.0 | 3.70 Comm | 0.0073693 | 0.0073693 | 0.0073693 | 0.0 | 2.32 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.01 Modify | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.06 Other | | 0.01997 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 282806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282806 -380.14137 -380.14137 -42.125475 -5.6148019 -41.651309 -79.110315 -380.14137 0 282900 -380.1414 -380.1414 1.4655183 1.3848114 -0.59833391 3.6100773 -380.1414 0 283000 -380.1414 -380.1414 2.7107512 3.5911253 1.8214455 2.7196827 -380.1414 0 283100 -380.1414 -380.1414 -0.1854188 1.0091841 0.098901634 -1.6643421 -380.1414 0 283200 -380.1414 -380.1414 -1.0178347 -0.55939684 -1.0743012 -1.4198061 -380.1414 0 283300 -380.1414 -380.1414 -0.0024750579 0.0030102377 -0.011212352 0.00077694025 -380.1414 0 283400 -380.1414 -380.1414 -0.0020590836 0.010732293 -0.025757841 0.0088482966 -380.1414 0 283500 -380.1414 -380.1414 -0.0074618516 -0.0095543405 -0.0050931261 -0.0077380883 -380.1414 0 283600 -380.1414 -380.1414 0.00044720944 0.00042050421 0.0003449981 0.00057612601 -380.1414 0 283700 -380.1414 -380.1414 -3.1873218e-11 -6.23231e-10 6.6560585e-09 -6.1284472e-09 -380.1414 0 283800 -380.1414 -380.1414 6.275224e-09 8.0578041e-09 6.2163593e-09 4.5515087e-09 -380.1414 0 283819 -380.1414 -380.1414 6.9730813e-10 -1.0100956e-09 1.9720443e-09 1.1299757e-09 -380.1414 0 Loop time of 1.6897 on 1 procs for 1013 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.141367836 -380.141404539 -380.141404539 Force two-norm initial, final = 0.0804121 6.41762e-12 Force max component initial, final = 0.0691083 1.72266e-12 Final line search alpha, max atom move = 1 1.72266e-12 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5289 | 1.5289 | 1.5289 | 0.0 | 90.48 Neigh | 0.010885 | 0.010885 | 0.010885 | 0.0 | 0.64 Comm | 0.037153 | 0.037153 | 0.037153 | 0.0 | 2.20 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.0010085 | 0.0010085 | 0.0010085 | 0.0 | 0.06 Other | | 0.1116 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 283819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283819 -380.1606 -380.1606 -49.548188 180.39551 -97.40919 -231.63089 -380.1606 0 283900 -380.16084 -380.16084 -3.2407729 -0.9361145 -0.77960031 -8.006604 -380.16084 0 284000 -380.16085 -380.16085 -0.28225327 -0.69023642 -0.80727609 0.65075268 -380.16085 0 284100 -380.16085 -380.16085 -0.96705491 -1.6859292 -1.5538398 0.33860433 -380.16085 0 284200 -380.16085 -380.16085 0.0024888502 -0.0032955276 0.017295232 -0.0065331535 -380.16085 0 284300 -380.16085 -380.16085 0.00041314216 0.00055345741 0.00013157622 0.00055439285 -380.16085 0 284400 -380.16085 -380.16085 1.2267278e-06 1.9650713e-05 -3.1518016e-05 1.5547486e-05 -380.16085 0 284500 -380.16085 -380.16085 -2.8502592e-08 -3.7508235e-08 -4.8078652e-08 7.9108858e-11 -380.16085 0 284600 -380.16085 -380.16085 -6.6740364e-09 1.3374452e-08 -9.7233411e-09 -2.3673221e-08 -380.16085 0 284675 -380.16085 -380.16085 -5.1644512e-09 -2.1162388e-09 -7.4750224e-09 -5.9020923e-09 -380.16085 0 Loop time of 1.50168 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 = -380.160599213 -380.160847438 -380.160847438 Force two-norm initial, final = 0.274503 9.70796e-12 Force max component initial, final = 0.202338 6.52962e-12 Final line search alpha, max atom move = 1 6.52962e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3439 | 1.3439 | 1.3439 | 0.0 | 89.49 Neigh | 0.023266 | 0.023266 | 0.023266 | 0.0 | 1.55 Comm | 0.033744 | 0.033744 | 0.033744 | 0.0 | 2.25 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00091791 | 0.00091791 | 0.00091791 | 0.0 | 0.06 Other | | 0.09965 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 284675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284675 -380.20036 -380.20036 -95.139909 249.16946 -151.25239 -383.3368 -380.20036 0 284700 -380.20099 -380.20099 -3.8665233 -6.5473935 11.556742 -16.608919 -380.20099 0 284800 -380.20105 -380.20105 -1.103851 -2.0873917 -0.13472544 -1.0894358 -380.20105 0 284900 -380.20105 -380.20105 0.66633688 -1.1038904 -1.3750609 4.477962 -380.20105 0 285000 -380.20105 -380.20105 0.024017596 0.058772798 -0.022343061 0.03562305 -380.20105 0 285100 -380.20105 -380.20105 -0.041449484 -0.022104533 -0.049520706 -0.052723212 -380.20105 0 285200 -380.20105 -380.20105 -0.00010588718 -1.6538703e-05 -0.00028516898 -1.595385e-05 -380.20105 0 285300 -380.20105 -380.20105 -8.9649629e-06 -5.1503519e-06 -1.4777402e-05 -6.9671353e-06 -380.20105 0 285400 -380.20105 -380.20105 -1.0491533e-08 -5.7144631e-08 -2.607066e-08 5.174069e-08 -380.20105 0 285432 -380.20105 -380.20105 -4.9925013e-09 -1.9054971e-09 -6.7661182e-09 -6.3058885e-09 -380.20105 0 Loop time of 1.31605 on 1 procs for 757 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.200362716 -380.201047423 -380.201047423 Force two-norm initial, final = 0.428354 9.33483e-12 Force max component initial, final = 0.334841 5.90985e-12 Final line search alpha, max atom move = 1 5.90985e-12 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1645 | 1.1645 | 1.1645 | 0.0 | 88.49 Neigh | 0.035133 | 0.035133 | 0.035133 | 0.0 | 2.67 Comm | 0.029781 | 0.029781 | 0.029781 | 0.0 | 2.26 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.06 Other | | 0.08565 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 285432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285432 -380.25757 -380.25757 -185.17776 164.55546 -198.35199 -521.73674 -380.25757 0 285500 -380.25879 -380.25879 17.200418 11.997886 15.198595 24.404773 -380.25879 0 285600 -380.25881 -380.25881 -2.9828111 0.29692324 -4.326741 -4.9186156 -380.25881 0 285700 -380.25882 -380.25882 1.4918096 1.6945581 2.2712773 0.50959324 -380.25882 0 285800 -380.25882 -380.25882 -0.022203516 -0.032523418 -0.0077728758 -0.026314253 -380.25882 0 285875 -380.25882 -380.25882 -0.002071466 -0.0017785239 -0.0024274609 -0.0020084132 -380.25882 0 Loop time of 0.792103 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 = -380.257568692 -380.258816777 -380.258816777 Force two-norm initial, final = 0.520361 3.18949e-06 Force max component initial, final = 0.455687 2.11986e-06 Final line search alpha, max atom move = 1 2.11986e-06 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67262 | 0.67262 | 0.67262 | 0.0 | 84.92 Neigh | 0.050969 | 0.050969 | 0.050969 | 0.0 | 6.43 Comm | 0.019083 | 0.019083 | 0.019083 | 0.0 | 2.41 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.06 Other | | 0.0489 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 285875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285875 -380.32717 -380.32717 -192.82006 190.37531 -230.58571 -538.24979 -380.32717 0 285900 -380.32824 -380.32824 28.269665 34.932328 -10.895536 60.772203 -380.32824 0 286000 -380.32843 -380.32843 3.1902225 4.3275208 1.3556372 3.8875096 -380.32843 0 286100 -380.32843 -380.32843 -0.61140487 -0.44328948 -2.0012706 0.61034551 -380.32843 0 286200 -380.32844 -380.32844 0.61579476 -0.52518865 2.6170287 -0.24445579 -380.32844 0 286300 -380.32844 -380.32844 -0.24461597 -0.23248217 -0.29264017 -0.20872558 -380.32844 0 286400 -380.32844 -380.32844 -0.0022394984 0.013748699 -0.019579963 -0.00088723131 -380.32844 0 286500 -380.32844 -380.32844 -0.003049613 -0.0041222523 -0.00033771135 -0.0046888752 -380.32844 0 286600 -380.32844 -380.32844 3.8489549e-06 6.215593e-06 6.5264138e-06 -1.1951422e-06 -380.32844 0 286689 -380.32844 -380.32844 4.219071e-07 3.3012446e-07 3.3474521e-07 6.0085162e-07 -380.32844 0 Loop time of 1.41439 on 1 procs for 814 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.327172856 -380.328435508 -380.328435508 Force two-norm initial, final = 0.549603 6.66997e-10 Force max component initial, final = 0.470027 5.24746e-10 Final line search alpha, max atom move = 1 5.24746e-10 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.228 | 1.228 | 1.228 | 0.0 | 86.82 Neigh | 0.06477 | 0.06477 | 0.06477 | 0.0 | 4.58 Comm | 0.03322 | 0.03322 | 0.03322 | 0.0 | 2.35 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.06 Other | | 0.08747 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 286689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286689 -380.3988 -380.3988 -136.87379 264.67484 -262.95645 -412.33976 -380.3988 0 286700 -380.39928 -380.39928 -63.16653 -123.94965 -158.80641 93.256467 -380.39928 0 286800 -380.39949 -380.39949 4.3859523 10.747783 -0.056067856 2.4661415 -380.39949 0 286900 -380.3995 -380.3995 -8.1514561 -3.6610378 -10.087295 -10.706035 -380.3995 0 287000 -380.3995 -380.3995 0.10116373 0.23097336 -2.1458458 2.2183637 -380.3995 0 287100 -380.3995 -380.3995 0.012600863 0.069619364 0.041261912 -0.073078686 -380.3995 0 287200 -380.3995 -380.3995 -0.033996371 -0.044059154 -0.056596231 -0.0013337269 -380.3995 0 287300 -380.3995 -380.3995 -0.001464252 0.0057347923 -0.00055499227 -0.0095725562 -380.3995 0 287301 -380.3995 -380.3995 -0.0020760927 -0.0040887492 -0.0035745364 0.0014350075 -380.3995 0 Loop time of 1.06587 on 1 procs for 612 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 = -380.398802862 -380.39950447 -380.39950447 Force two-norm initial, final = 0.492694 7.13895e-06 Force max component initial, final = 0.360014 3.56864e-06 Final line search alpha, max atom move = 1 3.56864e-06 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93095 | 0.93095 | 0.93095 | 0.0 | 87.34 Neigh | 0.042958 | 0.042958 | 0.042958 | 0.0 | 4.03 Comm | 0.024617 | 0.024617 | 0.024617 | 0.0 | 2.31 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.06 Other | | 0.06657 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 Neighbor list builds = 60 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 287301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287301 -380.46082 -380.46082 -36.367562 372.48415 -279.873 -201.71383 -380.46082 0 287400 -380.46103 -380.46103 -16.205676 -17.308245 -10.515406 -20.793377 -380.46103 0 287500 -380.46103 -380.46103 0.5427308 1.0787496 2.354464 -1.8050212 -380.46103 0 287600 -380.46103 -380.46103 -0.041872343 -0.00018606246 -0.096723318 -0.028707649 -380.46103 0 287700 -380.46103 -380.46103 -0.0045260574 -0.023706285 0.017622914 -0.0074948017 -380.46103 0 287800 -380.46103 -380.46103 -1.7707655e-05 -1.7901311e-05 -9.1904806e-06 -2.6031173e-05 -380.46103 0 287830 -380.46103 -380.46103 -2.6306444e-06 -7.3596771e-06 -5.2528403e-06 4.7205843e-06 -380.46103 0 Loop time of 0.893215 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 = -380.460822534 -380.461032295 -380.461032295 Force two-norm initial, final = 0.44465 2.85515e-08 Force max component initial, final = 0.32518 6.42293e-09 Final line search alpha, max atom move = 1 6.42293e-09 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7848 | 0.7848 | 0.7848 | 0.0 | 87.86 Neigh | 0.031937 | 0.031937 | 0.031937 | 0.0 | 3.58 Comm | 0.020502 | 0.020502 | 0.020502 | 0.0 | 2.30 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.01 Modify | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.06 Other | | 0.05533 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5913 ave 5913 max 5913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 Neighbor list builds = 48 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 : 287830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287830 -380.50436 -380.50436 76.901031 512.52339 -268.38505 -13.435251 -380.50436 0 287900 -380.50449 -380.50449 0.57520129 1.8820222 0.34961737 -0.50603571 -380.50449 0 288000 -380.50449 -380.50449 -0.077997814 0.11925962 -0.37405618 0.020803114 -380.50449 0 288100 -380.50449 -380.50449 -0.079751282 -0.068933615 -0.070674905 -0.099645327 -380.50449 0 288200 -380.50449 -380.50449 0.00023138636 0.00037066484 0.00044389845 -0.00012040422 -380.50449 0 288300 -380.50449 -380.50449 1.5102341e-06 -7.4282444e-07 3.2695125e-06 2.0040143e-06 -380.50449 0 288364 -380.50449 -380.50449 2.0563801e-08 2.3912365e-08 1.5363721e-08 2.2415316e-08 -380.50449 0 Loop time of 0.898741 on 1 procs for 534 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.504360903 -380.50448935 -380.50448935 Force two-norm initial, final = 0.505436 4.98841e-11 Force max component initial, final = 0.447421 2.08687e-11 Final line search alpha, max atom move = 1 2.08687e-11 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80707 | 0.80707 | 0.80707 | 0.0 | 89.80 Neigh | 0.013271 | 0.013271 | 0.013271 | 0.0 | 1.48 Comm | 0.019978 | 0.019978 | 0.019978 | 0.0 | 2.22 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.06 Other | | 0.0578 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 288364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288364 -380.5254 -380.5254 155.89004 590.00118 -257.1487 134.81765 -380.5254 0 288400 -380.52562 -380.52562 -25.053426 -28.99755 -21.751534 -24.411194 -380.52562 0 288500 -380.52563 -380.52563 4.7706226 4.6103029 7.8042314 1.8973335 -380.52563 0 288600 -380.52563 -380.52563 -0.26813481 -0.011858828 -0.47353626 -0.31900934 -380.52563 0 288700 -380.52563 -380.52563 -0.0025752714 -0.0043207483 -0.0015936114 -0.0018114544 -380.52563 0 288800 -380.52563 -380.52563 -1.0068331e-05 4.2985164e-05 -7.4025521e-05 8.3536389e-07 -380.52563 0 288900 -380.52563 -380.52563 4.9691697e-07 4.8917518e-07 6.3432986e-07 3.6724586e-07 -380.52563 0 288909 -380.52563 -380.52563 1.4498904e-06 1.5160281e-06 1.1373163e-06 1.6963269e-06 -380.52563 0 Loop time of 1.00115 on 1 procs for 545 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.525400214 -380.525626066 -380.525626066 Force two-norm initial, final = 0.575163 2.22838e-09 Force max component initial, final = 0.515082 1.48105e-09 Final line search alpha, max atom move = 1 1.48105e-09 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8895 | 0.8895 | 0.8895 | 0.0 | 88.85 Neigh | 0.022255 | 0.022255 | 0.022255 | 0.0 | 2.22 Comm | 0.022884 | 0.022884 | 0.022884 | 0.0 | 2.29 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.06 Other | | 0.06572 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 288909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288909 -380.52273 -380.52273 167.16364 547.38749 -280.13241 234.23585 -380.52273 0 289000 -380.52307 -380.52307 -0.054523152 -6.6833249 9.7501903 -3.2304348 -380.52307 0 289100 -380.52307 -380.52307 1.6636941 1.656 1.6708852 1.6641972 -380.52307 0 289200 -380.52307 -380.52307 0.050941588 -0.066704954 0.034920372 0.18460935 -380.52307 0 289300 -380.52307 -380.52307 0.0010341591 0.0028653015 0.0072338797 -0.0069967039 -380.52307 0 289400 -380.52307 -380.52307 7.2575968e-05 3.3898612e-05 4.3648542e-05 0.00014018075 -380.52307 0 289500 -380.52307 -380.52307 2.3949576e-05 2.9783715e-05 2.7805289e-05 1.4259725e-05 -380.52307 0 289600 -380.52307 -380.52307 4.1415131e-07 9.0648799e-07 3.9388753e-07 -5.7921575e-08 -380.52307 0 289700 -380.52307 -380.52307 6.2898208e-09 8.7940366e-09 -1.7376969e-08 2.7452395e-08 -380.52307 0 289721 -380.52307 -380.52307 -1.2744131e-08 -8.36444e-09 -1.1925858e-08 -1.7942095e-08 -380.52307 0 Loop time of 1.38784 on 1 procs for 812 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.522733194 -380.523069382 -380.523069382 Force two-norm initial, final = 0.576398 2.03899e-11 Force max component initial, final = 0.477933 1.56662e-11 Final line search alpha, max atom move = 1 1.56662e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2367 | 1.2367 | 1.2367 | 0.0 | 89.11 Neigh | 0.03069 | 0.03069 | 0.03069 | 0.0 | 2.21 Comm | 0.030791 | 0.030791 | 0.030791 | 0.0 | 2.22 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.01 Modify | 0.00086093 | 0.00086093 | 0.00086093 | 0.0 | 0.06 Other | | 0.08865 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 289721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289721 -380.49582 -380.49582 118.03257 393.20577 -327.7812 288.67315 -380.49582 0 289800 -380.49621 -380.49621 4.1031108 7.210807 -1.920099 7.0186246 -380.49621 0 289900 -380.49622 -380.49622 -0.24370378 -0.22060101 0.31039453 -0.82090486 -380.49622 0 290000 -380.49622 -380.49622 -0.0070043353 -0.016943123 -0.0044674396 0.00039755678 -380.49622 0 290100 -380.49622 -380.49622 6.93221e-05 0.00087637818 -0.00076484107 9.6429192e-05 -380.49622 0 290200 -380.49622 -380.49622 7.0530499e-06 -1.2429088e-05 -2.8995068e-05 6.2583306e-05 -380.49622 0 290300 -380.49622 -380.49622 9.8187285e-08 1.0000501e-07 1.4121378e-07 5.3343054e-08 -380.49622 0 290370 -380.49622 -380.49622 5.964596e-09 -2.0745665e-09 1.3059066e-08 6.9092888e-09 -380.49622 0 Loop time of 1.08609 on 1 procs for 649 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.495820944 -380.496215688 -380.496215688 Force two-norm initial, final = 0.515696 1.34216e-11 Force max component initial, final = 0.343359 1.1408e-11 Final line search alpha, max atom move = 1 1.1408e-11 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96893 | 0.96893 | 0.96893 | 0.0 | 89.21 Neigh | 0.023963 | 0.023963 | 0.023963 | 0.0 | 2.21 Comm | 0.023848 | 0.023848 | 0.023848 | 0.0 | 2.20 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.06 Other | | 0.06859 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 290370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290370 -380.44484 -380.44484 77.723356 223.32331 -325.69165 335.53841 -380.44484 0 290400 -380.44526 -380.44526 11.343608 1.7229437 13.774356 18.533522 -380.44526 0 290500 -380.44531 -380.44531 0.57449779 0.69069599 0.1013081 0.93148928 -380.44531 0 290600 -380.44531 -380.44531 0.68106611 1.9336963 0.99533628 -0.88583421 -380.44531 0 290700 -380.44531 -380.44531 0.077840331 0.14206762 0.22549084 -0.13403747 -380.44531 0 290795 -380.44531 -380.44531 -0.00063037427 -0.00037293848 -0.0010315485 -0.00048663585 -380.44531 0 Loop time of 0.756547 on 1 procs for 425 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.444839909 -380.445306438 -380.445306438 Force two-norm initial, final = 0.456224 1.33167e-06 Force max component initial, final = 0.293033 9.01175e-07 Final line search alpha, max atom move = 1 9.01175e-07 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65048 | 0.65048 | 0.65048 | 0.0 | 85.98 Neigh | 0.041172 | 0.041172 | 0.041172 | 0.0 | 5.44 Comm | 0.017886 | 0.017886 | 0.017886 | 0.0 | 2.36 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.01 Modify | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.06 Other | | 0.04649 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 290795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290795 -380.37155 -380.37155 58.379911 76.392442 -277.25971 376.007 -380.37155 0 290800 -380.37189 -380.37189 -46.833899 -21.441152 27.725259 -146.7858 -380.37189 0 290900 -380.37209 -380.37209 -3.5720889 -3.2425778 -3.3520103 -4.1216787 -380.37209 0 291000 -380.37209 -380.37209 0.38482425 0.16352576 0.72840435 0.26254264 -380.37209 0 291100 -380.37209 -380.37209 -0.037843065 -0.029494181 -0.046967708 -0.037067306 -380.37209 0 291200 -380.37209 -380.37209 -0.00011188659 -0.00022937471 -0.00018778741 8.1502353e-05 -380.37209 0 291300 -380.37209 -380.37209 -5.151373e-08 -2.1372863e-07 3.9712269e-07 -3.3793525e-07 -380.37209 0 291400 -380.37209 -380.37209 -9.803766e-09 -1.3059726e-08 -5.5763627e-09 -1.0775209e-08 -380.37209 0 291500 -380.37209 -380.37209 3.5568998e-08 3.6958147e-08 1.5845245e-08 5.3903604e-08 -380.37209 0 291532 -380.37209 -380.37209 2.8556892e-09 2.9477694e-09 5.4395574e-09 1.7974066e-10 -380.37209 0 Loop time of 1.25585 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 = -380.371545975 -380.372091215 -380.372091215 Force two-norm initial, final = 0.418787 5.94058e-12 Force max component initial, final = 0.328401 4.7521e-12 Final line search alpha, max atom move = 1 4.7521e-12 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1091 | 1.1091 | 1.1091 | 0.0 | 88.31 Neigh | 0.038525 | 0.038525 | 0.038525 | 0.0 | 3.07 Comm | 0.028307 | 0.028307 | 0.028307 | 0.0 | 2.25 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.06 Other | | 0.07902 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 291532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291532 -380.27857 -380.27857 37.405893 -69.679436 -213.74481 395.64192 -380.27857 0 291600 -380.27916 -380.27916 -2.024248 -1.111006 -3.9140154 -1.0477226 -380.27916 0 291700 -380.27917 -380.27917 -2.1195161 -3.19285 -2.2932852 -0.87241306 -380.27917 0 291800 -380.27918 -380.27918 -2.9349637 -2.3241441 -2.8486123 -3.6321348 -380.27918 0 291900 -380.27918 -380.27918 0.12411299 0.25664641 -1.6204845 1.736177 -380.27918 0 292000 -380.27918 -380.27918 1.6199739 2.2663115 1.459908 1.1337021 -380.27918 0 292100 -380.27918 -380.27918 -0.60378438 -0.27477335 -0.37381039 -1.1627694 -380.27918 0 292200 -380.27918 -380.27918 0.019900298 0.040917039 0.032473156 -0.013689303 -380.27918 0 292279 -380.27918 -380.27918 0.0029189528 0.0017482324 0.0047665063 0.0022421198 -380.27918 0 Loop time of 1.40804 on 1 procs for 747 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.278570341 -380.279180487 -380.279180487 Force two-norm initial, final = 0.404532 7.80346e-06 Force max component initial, final = 0.345574 4.16402e-06 Final line search alpha, max atom move = 1 4.16402e-06 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2271 | 1.2271 | 1.2271 | 0.0 | 87.15 Neigh | 0.056175 | 0.056175 | 0.056175 | 0.0 | 3.99 Comm | 0.032608 | 0.032608 | 0.032608 | 0.0 | 2.32 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00086617 | 0.00086617 | 0.00086617 | 0.0 | 0.06 Other | | 0.09108 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 292279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292279 -380.16865 -380.16865 19.570125 -202.80122 -155.57878 417.09037 -380.16865 0 292300 -380.16933 -380.16933 -9.4380924 -10.822448 -23.461325 5.9694961 -380.16933 0 292400 -380.16942 -380.16942 -1.0936429 -5.5640942 -2.7210707 5.0042362 -380.16942 0 292500 -380.16942 -380.16942 -0.01910655 0.40271282 -0.14736196 -0.31267051 -380.16942 0 292600 -380.16942 -380.16942 0.00042240514 -8.775753e-05 -0.0002562347 0.0016112076 -380.16942 0 292700 -380.16942 -380.16942 4.5607368e-05 4.3480301e-05 4.788974e-05 4.5452062e-05 -380.16942 0 292800 -380.16942 -380.16942 1.9089097e-08 9.8292157e-09 1.1043499e-08 3.6394577e-08 -380.16942 0 292900 -380.16942 -380.16942 -2.389794e-09 -1.6754636e-09 -5.4934583e-09 -4.6010076e-13 -380.16942 0 292918 -380.16942 -380.16942 4.9270483e-09 6.0532688e-09 3.7652422e-09 4.962634e-09 -380.16942 0 Loop time of 1.18744 on 1 procs for 639 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.168646123 -380.169423535 -380.169423535 Force two-norm initial, final = 0.436674 9.46544e-12 Force max component initial, final = 0.364328 5.28853e-12 Final line search alpha, max atom move = 1 5.28853e-12 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0455 | 1.0455 | 1.0455 | 0.0 | 88.05 Neigh | 0.036626 | 0.036626 | 0.036626 | 0.0 | 3.08 Comm | 0.026984 | 0.026984 | 0.026984 | 0.0 | 2.27 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 0.06 Other | | 0.07748 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 292918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292918 -380.04474 -380.04474 -1.3398785 -341.95489 -119.52634 457.4616 -380.04474 0 293000 -380.04592 -380.04592 13.746569 -4.7782408 25.522393 20.495555 -380.04592 0 293100 -380.04593 -380.04593 -0.5109567 -0.1234052 -0.70435208 -0.70511282 -380.04593 0 293200 -380.04593 -380.04593 0.029308 0.023228693 0.11314387 -0.048448565 -380.04593 0 293229 -380.04593 -380.04593 -0.044319848 0.02243951 -0.059590153 -0.095808901 -380.04593 0 Loop time of 0.574578 on 1 procs for 311 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.044742302 -380.045925241 -380.045925241 Force two-norm initial, final = 0.522419 0.000137439 Force max component initial, final = 0.399608 8.3673e-05 Final line search alpha, max atom move = 1 8.3673e-05 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48008 | 0.48008 | 0.48008 | 0.0 | 83.55 Neigh | 0.044981 | 0.044981 | 0.044981 | 0.0 | 7.83 Comm | 0.014143 | 0.014143 | 0.014143 | 0.0 | 2.46 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.06 Other | | 0.03499 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 293229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293229 -379.91062 -379.91062 -14.929028 -453.44689 -91.390973 500.05078 -379.91062 0 293300 -379.91238 -379.91238 -8.7891926 -6.1125206 -10.011175 -10.243882 -379.91238 0 293400 -379.91238 -379.91238 1.1425197 4.1610957 1.1416588 -1.8751954 -379.91238 0 293500 -379.91239 -379.91239 0.43640581 0.39806715 2.501862 -1.5907117 -379.91239 0 293600 -379.91239 -379.91239 -0.090563586 -0.047520922 -0.82020921 0.59603937 -379.91239 0 293700 -379.91239 -379.91239 -0.0099608899 -0.16055994 0.14706179 -0.016384523 -379.91239 0 293800 -379.91239 -379.91239 -0.00064995634 -0.022568826 0.022244079 -0.0016251216 -379.91239 0 293900 -379.91239 -379.91239 -0.0091379395 -0.00032359267 -0.0074662676 -0.019623958 -379.91239 0 294000 -379.91239 -379.91239 -3.5835897e-05 -5.6483564e-06 8.5061409e-05 -0.00018692075 -379.91239 0 294100 -379.91239 -379.91239 1.03905e-08 2.4206307e-08 2.7131071e-08 -2.0165878e-08 -379.91239 0 294200 -379.91239 -379.91239 -3.3786422e-09 -7.8154296e-09 -2.8661575e-09 5.4566048e-10 -379.91239 0 294229 -379.91239 -379.91239 -3.5058354e-10 -2.6147785e-09 -3.851194e-09 5.4142219e-09 -379.91239 0 Loop time of 1.9492 on 1 procs for 1000 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 = -379.910618277 -379.912386636 -379.912386636 Force two-norm initial, final = 0.611594 7.61689e-12 Force max component initial, final = 0.436829 4.72851e-12 Final line search alpha, max atom move = 1 4.72851e-12 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7426 | 1.7426 | 1.7426 | 0.0 | 89.40 Neigh | 0.028754 | 0.028754 | 0.028754 | 0.0 | 1.48 Comm | 0.039283 | 0.039283 | 0.039283 | 0.0 | 2.02 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.01 Modify | 0.0010805 | 0.0010805 | 0.0010805 | 0.0 | 0.06 Other | | 0.1373 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 294229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294229 -379.77244 -379.77244 29.003259 -421.65818 -28.672174 537.34013 -379.77244 0 294300 -379.7748 -379.7748 28.041203 21.753535 39.601306 22.768766 -379.7748 0 294400 -379.77482 -379.77482 -3.3244924 -5.6681744 -3.2936814 -1.0116214 -379.77482 0 294500 -379.77482 -379.77482 3.099758 5.6780429 1.1167918 2.5044394 -379.77482 0 294600 -379.77482 -379.77482 -0.22856706 -0.40102505 0.018022744 -0.30269888 -379.77482 0 294700 -379.77482 -379.77482 0.026197711 0.061835829 0.011330299 0.0054270042 -379.77482 0 294800 -379.77482 -379.77482 0.046445095 0.021026298 0.071571271 0.046737716 -379.77482 0 294900 -379.77482 -379.77482 0.080252453 0.0433318 0.13196265 0.065462909 -379.77482 0 295000 -379.77482 -379.77482 0.0011965591 0.0014033003 0.0049420029 -0.002755626 -379.77482 0 295100 -379.77482 -379.77482 -3.2434223e-05 -4.1903928e-06 -5.4835796e-05 -3.8276482e-05 -379.77482 0 295200 -379.77482 -379.77482 5.6458238e-06 4.782984e-06 4.4858312e-06 7.6686563e-06 -379.77482 0 295300 -379.77482 -379.77482 -2.0643484e-09 9.9564217e-10 1.5434111e-09 -8.7320984e-09 -379.77482 0 295400 -379.77482 -379.77482 1.0010357e-08 8.0805985e-09 5.1403278e-09 1.6810145e-08 -379.77482 0 295417 -379.77482 -379.77482 -4.7009371e-09 -2.0374612e-09 -1.3001282e-09 -1.0765222e-08 -379.77482 0 Loop time of 1.97139 on 1 procs for 1188 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.772439812 -379.774821184 -379.774821184 Force two-norm initial, final = 0.619194 9.68436e-12 Force max component initial, final = 0.469429 9.40277e-12 Final line search alpha, max atom move = 1 9.40277e-12 Iterations, force evaluations = 1188 2376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7623 | 1.7623 | 1.7623 | 0.0 | 89.39 Neigh | 0.040425 | 0.040425 | 0.040425 | 0.0 | 2.05 Comm | 0.043488 | 0.043488 | 0.043488 | 0.0 | 2.21 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.01 Modify | 0.0011592 | 0.0011592 | 0.0011592 | 0.0 | 0.06 Other | | 0.1237 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 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 : 295417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295417 -379.63898 -379.63898 103.6819 -306.12122 47.637306 569.52962 -379.63898 0 295500 -379.64186 -379.64186 10.855306 14.496718 5.2124154 12.856785 -379.64186 0 295600 -379.64188 -379.64188 0.27826531 0.41988153 -0.47546995 0.89038436 -379.64188 0 295700 -379.64189 -379.64189 -0.0039311614 0.28598537 -0.20970323 -0.088075624 -379.64189 0 295800 -379.64189 -379.64189 -0.38513454 -0.59953741 -0.24534784 -0.31051835 -379.64189 0 295900 -379.64189 -379.64189 0.010545115 0.035069513 0.0087939064 -0.012228073 -379.64189 0 296000 -379.64189 -379.64189 0.00038458286 0.0010104797 0.00028935668 -0.00014608778 -379.64189 0 296100 -379.64189 -379.64189 4.1533322e-06 9.0575051e-06 1.7305562e-05 -1.3903071e-05 -379.64189 0 296200 -379.64189 -379.64189 2.7740969e-09 4.4024748e-09 5.0314624e-10 3.4166697e-09 -379.64189 0 296217 -379.64189 -379.64189 -1.1778465e-08 4.5359123e-08 4.0692063e-08 -1.2138658e-07 -379.64189 0 Loop time of 1.36396 on 1 procs for 800 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.638984408 -379.641885389 -379.641885389 Force two-norm initial, final = 0.59325 1.20572e-10 Force max component initial, final = 0.497609 1.06046e-10 Final line search alpha, max atom move = 1 1.06046e-10 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1938 | 1.1938 | 1.1938 | 0.0 | 87.52 Neigh | 0.053447 | 0.053447 | 0.053447 | 0.0 | 3.92 Comm | 0.031198 | 0.031198 | 0.031198 | 0.0 | 2.29 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.06 Other | | 0.08457 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35875 ave 35875 max 35875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35875 Ave neighs/atom = 309.267 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 : 296217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296217 -379.5197 -379.5197 180.67095 -171.81985 117.67681 596.1559 -379.5197 0 296300 -379.52287 -379.52287 -7.3686934 23.367356 -32.403738 -13.069698 -379.52287 0 296400 -379.5229 -379.5229 0.74325847 0.59568181 1.071058 0.5630356 -379.5229 0 296500 -379.5229 -379.5229 0.40148068 0.22960184 0.39503716 0.57980304 -379.5229 0 296600 -379.5229 -379.5229 0.0083097543 0.0067600327 -0.0064930446 0.024662275 -379.5229 0 296700 -379.5229 -379.5229 -0.0019545902 -0.0043443526 -0.0061682301 0.004648812 -379.5229 0 296800 -379.5229 -379.5229 -0.00025786599 -0.00028822977 -0.00023404112 -0.00025132708 -379.5229 0 296900 -379.5229 -379.5229 -1.9245909e-06 -3.6660765e-06 5.5545091e-06 -7.6622054e-06 -379.5229 0 297000 -379.5229 -379.5229 -3.7923339e-09 -2.7192299e-09 -5.7249636e-10 -8.0852755e-09 -379.5229 0 297096 -379.5229 -379.5229 6.4453403e-10 4.9135108e-09 -2.9365938e-10 -2.6862494e-09 -379.5229 0 Loop time of 1.51324 on 1 procs for 879 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.519696102 -379.522904866 -379.522904866 Force two-norm initial, final = 0.579377 5.26502e-12 Force max component initial, final = 0.520987 4.296e-12 Final line search alpha, max atom move = 1 4.296e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3301 | 1.3301 | 1.3301 | 0.0 | 87.90 Neigh | 0.052603 | 0.052603 | 0.052603 | 0.0 | 3.48 Comm | 0.034552 | 0.034552 | 0.034552 | 0.0 | 2.28 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00092602 | 0.00092602 | 0.00092602 | 0.0 | 0.06 Other | | 0.09484 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35875 ave 35875 max 35875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35875 Ave neighs/atom = 309.267 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 : 297096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297096 -379.42229 -379.42229 224.22578 -97.896624 170.36896 600.20501 -379.42229 0 297100 -379.42268 -379.42268 -335.45353 -487.74043 -797.63288 279.01271 -379.42268 0 297200 -379.42535 -379.42535 12.243217 18.876503 -8.5439191 26.397068 -379.42535 0 297300 -379.42537 -379.42537 0.50369811 1.9085779 1.1362486 -1.5337322 -379.42537 0 297400 -379.42537 -379.42537 -1.9043241 -3.6980473 -1.8162687 -0.19865642 -379.42537 0 297500 -379.42537 -379.42537 0.12108462 0.19544398 0.028693111 0.13911676 -379.42537 0 297600 -379.42537 -379.42537 0.01374942 -0.016327207 0.010547265 0.047028203 -379.42537 0 297700 -379.42537 -379.42537 0.00044083909 -0.0016523894 0.0014937661 0.0014811406 -379.42537 0 297800 -379.42537 -379.42537 1.2426256e-06 -0.00014184184 -9.8980632e-05 0.00024455034 -379.42537 0 297900 -379.42537 -379.42537 5.0074281e-08 7.1269923e-08 3.362158e-08 4.5331339e-08 -379.42537 0 298000 -379.42537 -379.42537 3.121823e-10 -2.1862613e-08 -6.4789742e-09 2.9278134e-08 -379.42537 0 298027 -379.42537 -379.42537 3.0505033e-09 3.7007853e-09 6.7209593e-09 -1.2702347e-09 -379.42537 0 Loop time of 1.61207 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 = -379.422291771 -379.425372972 -379.425372972 Force two-norm initial, final = 0.574896 7.02926e-12 Force max component initial, final = 0.524695 5.87702e-12 Final line search alpha, max atom move = 1 5.87702e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4028 | 1.4028 | 1.4028 | 0.0 | 87.02 Neigh | 0.069988 | 0.069988 | 0.069988 | 0.0 | 4.34 Comm | 0.037513 | 0.037513 | 0.037513 | 0.0 | 2.33 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00097632 | 0.00097632 | 0.00097632 | 0.0 | 0.06 Other | | 0.1006 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35856 ave 35856 max 35856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35856 Ave neighs/atom = 309.103 Neighbor list builds = 101 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 : 298027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298027 -379.34969 -379.34969 175.68669 -205.03525 195.82144 536.27387 -379.34969 0 298100 -379.35186 -379.35186 3.8838618 7.9799752 -5.8873024 9.5589126 -379.35186 0 298200 -379.35188 -379.35188 -1.0344753 -6.7963828 -2.6536482 6.3466053 -379.35188 0 298300 -379.35189 -379.35189 -0.090451756 0.27324244 0.32710899 -0.8717067 -379.35189 0 298400 -379.35189 -379.35189 0.0049132277 0.090840971 -0.027430953 -0.048670335 -379.35189 0 298499 -379.35189 -379.35189 0.034557622 0.042529756 0.032385732 0.028757379 -379.35189 0 Loop time of 0.844865 on 1 procs for 472 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.349686367 -379.351885454 -379.351885454 Force two-norm initial, final = 0.544411 5.31838e-05 Force max component initial, final = 0.46899 3.72135e-05 Final line search alpha, max atom move = 1 3.72135e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7168 | 0.7168 | 0.7168 | 0.0 | 84.84 Neigh | 0.054344 | 0.054344 | 0.054344 | 0.0 | 6.43 Comm | 0.020578 | 0.020578 | 0.020578 | 0.0 | 2.44 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.06 Other | | 0.05259 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 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 : 298499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298499 -379.29929 -379.29929 97.509799 -321.01126 183.78984 429.75082 -379.29929 0 298500 -379.29938 -379.29938 -155.60738 -208.14568 -94.91216 -163.76429 -379.29938 0 298600 -379.30051 -379.30051 -2.9688403 -4.5653918 2.1229946 -6.4641236 -379.30051 0 298700 -379.30052 -379.30052 1.1035947 0.37921956 3.7790148 -0.8474502 -379.30052 0 298800 -379.30052 -379.30052 -0.071866729 -0.38176894 0.16914989 -0.0029811429 -379.30052 0 298900 -379.30052 -379.30052 0.0029106922 0.0436445 -0.0032946129 -0.03161781 -379.30052 0 299000 -379.30052 -379.30052 -0.024705336 -0.016130028 -0.074436933 0.016450954 -379.30052 0 299100 -379.30052 -379.30052 -0.00058845254 0.0020515195 -0.00086543076 -0.0029514463 -379.30052 0 299200 -379.30052 -379.30052 -0.0017859283 -0.0024059139 -0.00049151187 -0.0024603592 -379.30052 0 299300 -379.30052 -379.30052 -1.1163378e-06 1.5840864e-06 -3.0595311e-06 -1.8735687e-06 -379.30052 0 299391 -379.30052 -379.30052 1.7658929e-09 -1.0416124e-08 2.3452022e-09 1.33686e-08 -379.30052 0 Loop time of 1.6446 on 1 procs for 892 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.299290935 -379.300516278 -379.300516278 Force two-norm initial, final = 0.502211 1.67443e-11 Force max component initial, final = 0.375961 1.16942e-11 Final line search alpha, max atom move = 1 1.16942e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.452 | 1.452 | 1.452 | 0.0 | 88.29 Neigh | 0.044412 | 0.044412 | 0.044412 | 0.0 | 2.70 Comm | 0.037413 | 0.037413 | 0.037413 | 0.0 | 2.27 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.0010662 | 0.0010662 | 0.0010662 | 0.0 | 0.06 Other | | 0.1096 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 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 : 299391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299391 -379.27102 -379.27102 83.18484 -201.90839 122.98271 328.48021 -379.27102 0 299400 -379.27133 -379.27133 -13.27394 -6.5257089 28.859397 -62.155508 -379.27133 0 299500 -379.27162 -379.27162 -5.473387 -8.1036952 -0.85982756 -7.4566383 -379.27162 0 299600 -379.27163 -379.27163 -0.58180379 -0.54919161 -0.68194469 -0.51427507 -379.27163 0 299700 -379.27163 -379.27163 -0.10468505 -0.11528535 -0.13689834 -0.061871452 -379.27163 0 299800 -379.27163 -379.27163 -0.010670376 -0.018942946 -0.021666572 0.0085983905 -379.27163 0 299900 -379.27163 -379.27163 -0.021700199 -0.0615045 0.010563287 -0.014159385 -379.27163 0 300000 -379.27163 -379.27163 -0.019435619 -0.037571378 0.0041747385 -0.024910216 -379.27163 0 300100 -379.27163 -379.27163 -0.0082028216 -0.0030847368 -0.012369515 -0.0091542128 -379.27163 0 300200 -379.27163 -379.27163 2.4888788e-05 -0.00015162404 -9.9780888e-05 0.0003260713 -379.27163 0 300300 -379.27163 -379.27163 -7.430338e-07 1.0411941e-06 3.7887669e-07 -3.6491722e-06 -379.27163 0 300360 -379.27163 -379.27163 1.3472417e-08 2.4314905e-08 1.4087719e-08 2.0146265e-09 -379.27163 0 Loop time of 1.5948 on 1 procs for 969 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.271018973 -379.271625687 -379.271625687 Force two-norm initial, final = 0.3574 2.86833e-11 Force max component initial, final = 0.287438 2.12843e-11 Final line search alpha, max atom move = 1 2.12843e-11 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4301 | 1.4301 | 1.4301 | 0.0 | 89.68 Neigh | 0.026312 | 0.026312 | 0.026312 | 0.0 | 1.65 Comm | 0.035395 | 0.035395 | 0.035395 | 0.0 | 2.22 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.00094748 | 0.00094748 | 0.00094748 | 0.0 | 0.06 Other | | 0.1018 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5948 ave 5948 max 5948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35818 ave 35818 max 35818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35818 Ave neighs/atom = 308.776 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 : 300360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300360 -379.2668 -379.2668 70.078078 4.5339226 21.190419 184.50989 -379.2668 0 300400 -379.26694 -379.26694 -2.5573148 6.4331813 -3.3848901 -10.720236 -379.26694 0 300500 -379.26696 -379.26696 -1.7591661 -6.6656918 2.8464178 -1.4582242 -379.26696 0 300600 -379.26696 -379.26696 0.017965341 -0.012509113 0.072658704 -0.0062535675 -379.26696 0 300700 -379.26696 -379.26696 -0.0025073684 -0.002698607 -0.0077066354 0.0028831371 -379.26696 0 300800 -379.26696 -379.26696 -2.9744516e-05 -3.5846526e-05 -7.1512156e-05 1.8125132e-05 -379.26696 0 300900 -379.26696 -379.26696 -1.255596e-07 -1.6255631e-06 -1.7414252e-07 1.4230268e-06 -379.26696 0 300914 -379.26696 -379.26696 -7.5294421e-07 -1.0388299e-06 -4.7677434e-07 -7.4322836e-07 -379.26696 0 Loop time of 0.946735 on 1 procs for 554 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.266801757 -379.26695782 -379.26695782 Force two-norm initial, final = 0.164029 1.19585e-09 Force max component initial, final = 0.161488 9.09325e-10 Final line search alpha, max atom move = 1 9.09325e-10 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81934 | 0.81934 | 0.81934 | 0.0 | 86.54 Neigh | 0.045508 | 0.045508 | 0.045508 | 0.0 | 4.81 Comm | 0.022316 | 0.022316 | 0.022316 | 0.0 | 2.36 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00053573 | 0.00053573 | 0.00053573 | 0.0 | 0.06 Other | | 0.05891 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 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 : 300914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300914 -379.28633 -379.28633 28.714305 189.39192 -87.39494 -15.854063 -379.28633 0 301000 -379.28642 -379.28642 1.1946971 1.5257207 0.24227898 1.8160916 -379.28642 0 301100 -379.28643 -379.28643 -1.2574399 0.42436918 1.6547688 -5.8514577 -379.28643 0 301200 -379.28643 -379.28643 -0.28382038 -0.50017073 -0.32369246 -0.027597944 -379.28643 0 301269 -379.28643 -379.28643 -0.05572237 -0.040297985 -0.086530279 -0.040338846 -379.28643 0 Loop time of 0.590411 on 1 procs for 355 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 = -379.286328065 -379.286429349 -379.286429349 Force two-norm initial, final = 0.184837 9.15564e-05 Force max component initial, final = 0.16578 7.57482e-05 Final line search alpha, max atom move = 1 7.57482e-05 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51153 | 0.51153 | 0.51153 | 0.0 | 86.64 Neigh | 0.028434 | 0.028434 | 0.028434 | 0.0 | 4.82 Comm | 0.013869 | 0.013869 | 0.013869 | 0.0 | 2.35 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.06 Other | | 0.03617 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35814 ave 35814 max 35814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35814 Ave neighs/atom = 308.741 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 301269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301269 -379.32781 -379.32781 -36.702791 292.16406 -153.75105 -248.52138 -379.32781 0 301300 -379.32838 -379.32838 18.090935 -7.7778725 11.934801 50.115875 -379.32838 0 301400 -379.32845 -379.32845 -0.76413269 3.1948045 -1.6125855 -3.874617 -379.32845 0 301500 -379.32846 -379.32846 -0.25390169 0.088515486 -0.11013961 -0.74008096 -379.32846 0 301600 -379.32846 -379.32846 -0.055948529 0.22093611 0.13026516 -0.51904686 -379.32846 0 301700 -379.32846 -379.32846 0.023225317 0.076614905 0.036839569 -0.043778524 -379.32846 0 301800 -379.32846 -379.32846 -0.00038622792 -0.00014833113 -0.00050776977 -0.00050258287 -379.32846 0 301900 -379.32846 -379.32846 8.080424e-05 8.6512649e-05 0.00016389057 -7.9905005e-06 -379.32846 0 302000 -379.32846 -379.32846 2.1551691e-06 2.7052486e-06 3.1285975e-06 6.3166108e-07 -379.32846 0 302100 -379.32846 -379.32846 4.3910751e-08 2.3599485e-08 3.6485608e-08 7.1647161e-08 -379.32846 0 302147 -379.32846 -379.32846 -2.0327959e-09 -5.2840506e-09 -4.8229336e-10 -3.3204385e-10 -379.32846 0 Loop time of 1.49819 on 1 procs for 878 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 = -379.32781395 -379.328456195 -379.328456195 Force two-norm initial, final = 0.366613 5.42438e-12 Force max component initial, final = 0.255735 4.62357e-12 Final line search alpha, max atom move = 1 4.62357e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3345 | 1.3345 | 1.3345 | 0.0 | 89.08 Neigh | 0.030087 | 0.030087 | 0.030087 | 0.0 | 2.01 Comm | 0.034179 | 0.034179 | 0.034179 | 0.0 | 2.28 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00090957 | 0.00090957 | 0.00090957 | 0.0 | 0.06 Other | | 0.09828 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 302147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302147 -379.39131 -379.39131 -157.51967 204.4792 -169.59663 -507.44159 -379.39131 0 302200 -379.39323 -379.39323 -9.6347737 -10.77619 -10.442651 -7.6854797 -379.39323 0 302300 -379.39338 -379.39338 -17.343438 -16.25351 -20.00515 -15.771655 -379.39338 0 302400 -379.39338 -379.39338 0.7101866 0.96684465 0.99257706 0.17113809 -379.39338 0 302500 -379.39338 -379.39338 -0.0024148391 0.014722181 0.024850572 -0.04681727 -379.39338 0 302600 -379.39338 -379.39338 -0.0038332904 -0.0049171124 -0.0028734589 -0.0037093 -379.39338 0 302700 -379.39338 -379.39338 -2.5159236e-05 -2.126592e-05 -2.4300449e-05 -2.9911338e-05 -379.39338 0 302800 -379.39338 -379.39338 -1.0612991e-05 -8.9351415e-07 -1.9418008e-05 -1.152745e-05 -379.39338 0 302887 -379.39338 -379.39338 1.132076e-08 -1.7780074e-07 -3.6962323e-07 5.8138625e-07 -379.39338 0 Loop time of 1.24571 on 1 procs for 740 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.391310569 -379.393376953 -379.393376953 Force two-norm initial, final = 0.512729 6.67555e-10 Force max component initial, final = 0.444104 5.08846e-10 Final line search alpha, max atom move = 1 5.08846e-10 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0811 | 1.0811 | 1.0811 | 0.0 | 86.78 Neigh | 0.056448 | 0.056448 | 0.056448 | 0.0 | 4.53 Comm | 0.02972 | 0.02972 | 0.02972 | 0.0 | 2.39 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.06 Other | | 0.07764 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 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 : 302887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302887 -379.48183 -379.48183 -295.84417 8.0973463 -154.5122 -741.11765 -379.48183 0 302900 -379.48469 -379.48469 -43.779981 0.74045864 -53.253855 -78.826547 -379.48469 0 303000 -379.48588 -379.48588 24.44808 5.934757 17.420271 49.989211 -379.48588 0 303100 -379.48591 -379.48591 2.807468 -7.7357511 -6.7006342 22.858789 -379.48591 0 303200 -379.48592 -379.48592 -1.9683501 -2.477057 -2.4567435 -0.97124985 -379.48592 0 303300 -379.48593 -379.48593 0.29224213 0.47361235 -0.60105502 1.0041691 -379.48593 0 303400 -379.48593 -379.48593 0.386905 0.73523095 0.085419681 0.34006436 -379.48593 0 303500 -379.48593 -379.48593 0.084416897 0.46394011 -0.56513399 0.35444457 -379.48593 0 303600 -379.48593 -379.48593 0.029730603 0.02691346 0.018598841 0.04367951 -379.48593 0 303700 -379.48593 -379.48593 1.1305582e-05 0.00020493237 -3.343949e-05 -0.00013757613 -379.48593 0 303800 -379.48593 -379.48593 3.4246792e-08 -2.4172857e-07 -2.859872e-07 6.3045614e-07 -379.48593 0 303900 -379.48593 -379.48593 -5.4127531e-10 -1.0956984e-08 1.8049761e-08 -8.7166027e-09 -379.48593 0 303920 -379.48593 -379.48593 -3.8655269e-09 -3.2559312e-09 -4.9137333e-09 -3.4269163e-09 -379.48593 0 Loop time of 2.04427 on 1 procs for 1033 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.48182631 -379.485925551 -379.485925551 Force two-norm initial, final = 0.681403 7.54253e-12 Force max component initial, final = 0.648391 4.29694e-12 Final line search alpha, max atom move = 1 4.29694e-12 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6908 | 1.6908 | 1.6908 | 0.0 | 82.71 Neigh | 0.18894 | 0.18894 | 0.18894 | 0.0 | 9.24 Comm | 0.049276 | 0.049276 | 0.049276 | 0.0 | 2.41 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.01 Modify | 0.0010474 | 0.0010474 | 0.0010474 | 0.0 | 0.05 Other | | 0.114 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 Neighbor list builds = 292 Dangerous builds = 234 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303920 -379.60235 -379.60235 -299.11401 35.843713 -114.65571 -818.53003 -379.60235 0 304000 -379.60701 -379.60701 -27.029123 11.564995 -1.3551007 -91.297263 -379.60701 0 304100 -379.60709 -379.60709 -0.0039586404 -0.24409439 3.0964534 -2.8642349 -379.60709 0 304200 -379.60709 -379.60709 0.038365049 0.27498573 -0.1026541 -0.057236485 -379.60709 0 304300 -379.60709 -379.60709 0.0084088325 0.009636064 0.0044445626 0.011145871 -379.60709 0 304400 -379.60709 -379.60709 -2.0952074e-05 -6.3765716e-06 -2.4167508e-05 -3.2312144e-05 -379.60709 0 304500 -379.60709 -379.60709 2.309799e-07 -1.80417e-07 -1.6220048e-07 1.0355572e-06 -379.60709 0 304600 -379.60709 -379.60709 1.2010064e-08 -7.075325e-08 6.7311923e-08 3.9471519e-08 -379.60709 0 304640 -379.60709 -379.60709 5.779435e-09 2.1147716e-08 -1.7509693e-08 1.3700282e-08 -379.60709 0 Loop time of 1.19926 on 1 procs for 720 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.602354541 -379.607086859 -379.607086859 Force two-norm initial, final = 0.74728 2.7056e-11 Force max component initial, final = 0.71575 1.84819e-11 Final line search alpha, max atom move = 1 1.84819e-11 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0437 | 1.0437 | 1.0437 | 0.0 | 87.02 Neigh | 0.049727 | 0.049727 | 0.049727 | 0.0 | 4.15 Comm | 0.028535 | 0.028535 | 0.028535 | 0.0 | 2.38 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.01 Modify | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.06 Other | | 0.07649 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35875 ave 35875 max 35875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35875 Ave neighs/atom = 309.267 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 : 304640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304640 -379.74549 -379.74549 -201.84057 212.83553 -53.131776 -765.22545 -379.74549 0 304700 -379.74942 -379.74942 -1.8410478 -71.411812 61.943506 3.9451631 -379.74942 0 304800 -379.74949 -379.74949 -0.31791401 -0.054998951 -0.71130895 -0.18743413 -379.74949 0 304900 -379.74949 -379.74949 0.82883187 0.66250718 1.1689867 0.65500176 -379.74949 0 305000 -379.74949 -379.74949 0.00053538702 0.00062714285 0.00043615726 0.00054286096 -379.74949 0 305100 -379.74949 -379.74949 -8.134203e-05 -8.2711113e-05 -6.3871542e-05 -9.7443434e-05 -379.74949 0 305173 -379.74949 -379.74949 -1.0398091e-07 2.3053894e-06 -1.6380539e-06 -9.7927816e-07 -379.74949 0 Loop time of 0.873906 on 1 procs for 533 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 = -379.745486863 -379.749492064 -379.749492064 Force two-norm initial, final = 0.721229 2.6322e-09 Force max component initial, final = 0.668825 2.01392e-09 Final line search alpha, max atom move = 1 2.01392e-09 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76112 | 0.76112 | 0.76112 | 0.0 | 87.09 Neigh | 0.035677 | 0.035677 | 0.035677 | 0.0 | 4.08 Comm | 0.021238 | 0.021238 | 0.021238 | 0.0 | 2.43 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 0.06 Other | | 0.05525 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 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 : 305173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305173 -379.89834 -379.89834 -76.333917 402.73932 21.044919 -652.78599 -379.89834 0 305200 -379.90102 -379.90102 3.7795218 -67.113125 29.884731 48.566959 -379.90102 0 305300 -379.90125 -379.90125 0.48457181 1.9956339 -9.6170113 9.0750929 -379.90125 0 305400 -379.90125 -379.90125 1.0002102 1.6168156 -0.49424813 1.8780631 -379.90125 0 305500 -379.90125 -379.90125 -0.050451188 -0.076401656 -0.052215246 -0.022736661 -379.90125 0 305600 -379.90125 -379.90125 -5.7393706e-06 0.00036473958 -0.00057760474 0.00019564705 -379.90125 0 305700 -379.90125 -379.90125 -2.7111623e-06 -9.396113e-07 -4.8278529e-06 -2.3660228e-06 -379.90125 0 305798 -379.90125 -379.90125 1.2572065e-08 1.7934825e-08 9.5196751e-09 1.0261694e-08 -379.90125 0 Loop time of 1.06134 on 1 procs for 625 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.898338123 -379.901247279 -379.901247279 Force two-norm initial, final = 0.692882 2.24698e-11 Force max component initial, final = 0.570376 1.56635e-11 Final line search alpha, max atom move = 1 1.56635e-11 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92741 | 0.92741 | 0.92741 | 0.0 | 87.38 Neigh | 0.038914 | 0.038914 | 0.038914 | 0.0 | 3.67 Comm | 0.025198 | 0.025198 | 0.025198 | 0.0 | 2.37 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 0.06 Other | | 0.06905 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 305798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305798 -380.04843 -380.04843 15.966657 503.94252 88.815983 -544.85853 -380.04843 0 305800 -380.04864 -380.04864 215.18298 90.533961 353.6096 201.40539 -380.04864 0 305900 -380.05039 -380.05039 -25.186386 -38.862831 -11.673535 -25.022793 -380.05039 0 306000 -380.0504 -380.0504 1.4149549 0.80812493 0.14167782 3.295062 -380.0504 0 306100 -380.0504 -380.0504 2.1288468 1.7934182 1.8088368 2.7842855 -380.0504 0 306200 -380.0504 -380.0504 -0.29466571 -0.35550186 -0.13881327 -0.38968201 -380.0504 0 306300 -380.0504 -380.0504 -0.017911635 -0.017968299 -0.045204799 0.0094381932 -380.0504 0 306400 -380.0504 -380.0504 0.017681 0.019468592 0.034030548 -0.00045614073 -380.0504 0 306500 -380.0504 -380.0504 7.2204385e-05 -0.00059214181 -0.00044714998 0.0012559049 -380.0504 0 306566 -380.0504 -380.0504 1.8965278e-10 1.6231408e-06 -1.8043708e-06 1.8179901e-07 -380.0504 0 Loop time of 1.24727 on 1 procs for 768 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.048432208 -380.050399786 -380.050399786 Force two-norm initial, final = 0.669981 6.08408e-09 Force max component initial, final = 0.476006 1.57642e-09 Final line search alpha, max atom move = 1 1.57642e-09 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0908 | 1.0908 | 1.0908 | 0.0 | 87.46 Neigh | 0.04708 | 0.04708 | 0.04708 | 0.0 | 3.77 Comm | 0.029556 | 0.029556 | 0.029556 | 0.0 | 2.37 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.06 Other | | 0.07886 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 Neighbor list builds = 71 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 306566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306566 -380.18708 -380.18708 14.864878 423.20051 122.22584 -500.83172 -380.18708 0 306600 -380.18832 -380.18832 -7.7458185 -1.3381353 24.968254 -46.867574 -380.18832 0 306700 -380.18844 -380.18844 -10.877244 -12.989713 -18.261861 -1.3801581 -380.18844 0 306800 -380.18845 -380.18845 1.0849711 3.3395465 2.7544783 -2.8391115 -380.18845 0 306900 -380.18845 -380.18845 -1.0601992 -2.0227153 -2.5516192 1.393737 -380.18845 0 307000 -380.18845 -380.18845 0.41073156 -0.38637973 0.89168006 0.72689436 -380.18845 0 307100 -380.18845 -380.18845 -0.0075755611 -0.0035177969 -0.010465384 -0.0087435025 -380.18845 0 307200 -380.18845 -380.18845 -1.5946934e-05 -1.2555613e-05 1.0906519e-05 -4.6191708e-05 -380.18845 0 307300 -380.18845 -380.18845 -6.6184573e-06 -6.497297e-06 -6.4111045e-06 -6.9469704e-06 -380.18845 0 307378 -380.18845 -380.18845 -9.6868989e-10 -1.1516506e-09 3.6093298e-09 -5.3637488e-09 -380.18845 0 Loop time of 1.47272 on 1 procs for 812 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.187082695 -380.188451778 -380.188451778 Force two-norm initial, final = 0.595678 8.28388e-12 Force max component initial, final = 0.437529 4.68709e-12 Final line search alpha, max atom move = 1 4.68709e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2135 | 1.2135 | 1.2135 | 0.0 | 82.40 Neigh | 0.12936 | 0.12936 | 0.12936 | 0.0 | 8.78 Comm | 0.038014 | 0.038014 | 0.038014 | 0.0 | 2.58 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 0.06 Other | | 0.09086 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 Neighbor list builds = 188 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 307378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307378 -380.3099 -380.3099 -32.520918 262.54993 154.12699 -514.23967 -380.3099 0 307400 -380.31088 -380.31088 -14.292132 -19.604302 -13.357844 -9.914251 -380.31088 0 307500 -380.31098 -380.31098 0.08199401 0.19435707 0.7028021 -0.65117714 -380.31098 0 307600 -380.31098 -380.31098 -0.17901204 0.022393888 -0.42476384 -0.13466616 -380.31098 0 307700 -380.31098 -380.31098 -0.015943412 -0.019860071 -0.015867917 -0.012102247 -380.31098 0 307800 -380.31098 -380.31098 -0.01087198 -0.011404558 -0.0076725804 -0.013538802 -380.31098 0 307900 -380.31098 -380.31098 -2.1300485e-05 9.2500408e-06 -4.5314767e-05 -2.7836729e-05 -380.31098 0 308000 -380.31098 -380.31098 -2.0948093e-06 1.5626e-05 -1.6548879e-05 -5.3615482e-06 -380.31098 0 308100 -380.31098 -380.31098 1.359183e-06 1.5658095e-07 2.9443344e-06 9.7663377e-07 -380.31098 0 308200 -380.31098 -380.31098 1.8497543e-08 -1.427682e-08 3.331279e-08 3.6456658e-08 -380.31098 0 308235 -380.31098 -380.31098 3.2302347e-09 3.3850546e-09 4.1984454e-09 2.1072042e-09 -380.31098 0 Loop time of 1.38408 on 1 procs for 857 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.309903221 -380.310977484 -380.310977484 Force two-norm initial, final = 0.531735 9.16371e-12 Force max component initial, final = 0.449235 3.66737e-12 Final line search alpha, max atom move = 1 3.66737e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2292 | 1.2292 | 1.2292 | 0.0 | 88.81 Neigh | 0.031094 | 0.031094 | 0.031094 | 0.0 | 2.25 Comm | 0.032391 | 0.032391 | 0.032391 | 0.0 | 2.34 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.02 Modify | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.06 Other | | 0.09033 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 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 : 308235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308235 -380.414 -380.414 -64.705232 118.31619 209.56939 -522.00127 -380.414 0 308300 -380.41491 -380.41491 -0.15967758 17.221187 9.9254129 -27.625632 -380.41491 0 308400 -380.41495 -380.41495 -0.78645218 -0.63110268 -1.4770005 -0.2512534 -380.41495 0 308500 -380.41495 -380.41495 -0.88325783 -1.158657 -1.3496438 -0.14147272 -380.41495 0 308600 -380.41495 -380.41495 -0.0084478876 -0.050391045 0.017215137 0.0078322454 -380.41495 0 308700 -380.41495 -380.41495 -6.4290307e-05 0.00020994535 -0.00054099032 0.00013817405 -380.41495 0 308800 -380.41495 -380.41495 -0.0001145844 -8.5901067e-05 -0.00012806953 -0.00012978261 -380.41495 0 308900 -380.41495 -380.41495 -3.1112133e-07 -2.5277476e-06 6.9961949e-07 8.9476409e-07 -380.41495 0 309000 -380.41495 -380.41495 -2.9211353e-07 -6.9222625e-07 9.5742093e-08 -2.7985644e-07 -380.41495 0 309027 -380.41495 -380.41495 -7.9146559e-09 -8.0665095e-09 5.9740771e-10 -1.6274866e-08 -380.41495 0 Loop time of 1.45333 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 = -380.414001985 -380.41494573 -380.41494573 Force two-norm initial, final = 0.509503 2.14524e-11 Force max component initial, final = 0.455995 1.42204e-11 Final line search alpha, max atom move = 1 1.42204e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2483 | 1.2483 | 1.2483 | 0.0 | 85.89 Neigh | 0.071392 | 0.071392 | 0.071392 | 0.0 | 4.91 Comm | 0.035624 | 0.035624 | 0.035624 | 0.0 | 2.45 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.02 Modify | 0.00094581 | 0.00094581 | 0.00094581 | 0.0 | 0.07 Other | | 0.09683 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 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 : 309027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309027 -380.49672 -380.49672 -76.014493 -23.412039 270.55815 -475.18959 -380.49672 0 309100 -380.49749 -380.49749 0.28132508 10.904256 4.3639526 -14.424234 -380.49749 0 309200 -380.49751 -380.49751 -4.1384823 -3.1655001 -3.7503407 -5.4996063 -380.49751 0 309300 -380.49751 -380.49751 -0.097997882 -0.3803258 -0.55089034 0.63722249 -380.49751 0 309400 -380.49751 -380.49751 0.0036955916 0.11148121 -0.058501147 -0.041893286 -380.49751 0 309500 -380.49751 -380.49751 0.024610103 0.044700323 0.027762296 0.0013676887 -380.49751 0 309600 -380.49751 -380.49751 0.00013235446 -7.6767101e-05 7.3522295e-05 0.00040030819 -380.49751 0 309700 -380.49751 -380.49751 -2.7874159e-06 -3.0355706e-05 1.6924112e-05 5.0693466e-06 -380.49751 0 309800 -380.49751 -380.49751 1.1185152e-09 -2.2174508e-08 1.0701881e-08 1.4828173e-08 -380.49751 0 309900 -380.49751 -380.49751 1.5676791e-09 -3.5826496e-09 8.5264525e-09 -2.4076559e-10 -380.49751 0 310000 -380.49751 -380.49751 5.8921796e-09 2.6464613e-08 -1.1771679e-08 2.9836051e-09 -380.49751 0 310046 -380.49751 -380.49751 4.1234015e-09 1.7226673e-08 -7.3594582e-09 2.5029898e-09 -380.49751 0 Loop time of 1.64348 on 1 procs for 1019 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.496721305 -380.497507279 -380.497507279 Force two-norm initial, final = 0.483971 1.69192e-11 Force max component initial, final = 0.415076 1.50461e-11 Final line search alpha, max atom move = 1 1.50461e-11 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4565 | 1.4565 | 1.4565 | 0.0 | 88.62 Neigh | 0.040127 | 0.040127 | 0.040127 | 0.0 | 2.44 Comm | 0.038131 | 0.038131 | 0.038131 | 0.0 | 2.32 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.0010121 | 0.0010121 | 0.0010121 | 0.0 | 0.06 Other | | 0.1075 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36010 ave 36010 max 36010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36010 Ave neighs/atom = 310.431 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 : 310046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310046 -380.55571 -380.55571 -75.667393 -160.19137 316.5665 -383.37731 -380.55571 0 310100 -380.55625 -380.55625 -10.691071 -23.978902 0.035367199 -8.1296772 -380.55625 0 310200 -380.55627 -380.55627 -3.340892 -4.5456199 -3.7827135 -1.6943427 -380.55627 0 310300 -380.55627 -380.55627 2.1399725 2.8041078 1.4615511 2.1542585 -380.55627 0 310400 -380.55627 -380.55627 0.91224901 0.88666096 1.0772563 0.77282975 -380.55627 0 310500 -380.55627 -380.55627 -0.010233628 -0.028883435 0.0046922469 -0.0065096961 -380.55627 0 310600 -380.55627 -380.55627 -0.00011519655 -0.00017808827 4.310478e-05 -0.00021060616 -380.55627 0 310700 -380.55627 -380.55627 1.1953909e-05 -2.3665811e-07 2.7011552e-05 9.0868334e-06 -380.55627 0 310800 -380.55627 -380.55627 6.5913258e-08 -6.3364243e-08 -2.2863513e-07 4.8973915e-07 -380.55627 0 310900 -380.55627 -380.55627 2.700042e-08 2.7463585e-08 4.7743457e-08 5.7942192e-09 -380.55627 0 310986 -380.55627 -380.55627 -1.50124e-08 -1.9386526e-08 -1.3333972e-08 -1.2316701e-08 -380.55627 0 Loop time of 1.52355 on 1 procs for 940 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.55570917 -380.556268797 -380.556268797 Force two-norm initial, final = 0.460507 2.69336e-11 Force max component initial, final = 0.334854 1.69332e-11 Final line search alpha, max atom move = 1 1.69332e-11 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3627 | 1.3627 | 1.3627 | 0.0 | 89.44 Neigh | 0.024289 | 0.024289 | 0.024289 | 0.0 | 1.59 Comm | 0.034793 | 0.034793 | 0.034793 | 0.0 | 2.28 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.01 Modify | 0.00097251 | 0.00097251 | 0.00097251 | 0.0 | 0.06 Other | | 0.1006 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36018 ave 36018 max 36018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36018 Ave neighs/atom = 310.5 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 : 310986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310986 -380.58981 -380.58981 -87.93309 -312.37814 317.38255 -268.80368 -380.58981 0 311000 -380.59009 -380.59009 -10.766455 -12.572768 -15.724113 -4.0024845 -380.59009 0 311100 -380.59016 -380.59016 1.0323319 -0.76587177 1.9474595 1.915408 -380.59016 0 311200 -380.59016 -380.59016 3.9933082 3.957673 7.0657256 0.95652595 -380.59016 0 311300 -380.59016 -380.59016 -0.24444604 -0.29459672 -0.26579864 -0.17294276 -380.59016 0 311400 -380.59016 -380.59016 -0.028763969 -0.030891122 -0.013775892 -0.041624893 -380.59016 0 311500 -380.59016 -380.59016 -0.00541505 -0.011266363 -0.0031669348 -0.0018118522 -380.59016 0 311600 -380.59016 -380.59016 -7.0499325e-05 -0.00010916601 1.20182e-06 -0.00010353378 -380.59016 0 311700 -380.59016 -380.59016 -3.0167347e-08 -1.5737794e-07 -1.7680616e-07 2.4368206e-07 -380.59016 0 311762 -380.59016 -380.59016 -4.0171539e-09 -6.2248537e-09 -2.0678573e-09 -3.7587509e-09 -380.59016 0 Loop time of 1.25739 on 1 procs for 776 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 = -380.589807536 -380.590158325 -380.590158325 Force two-norm initial, final = 0.456995 8.53913e-12 Force max component initial, final = 0.277192 5.43731e-12 Final line search alpha, max atom move = 1 5.43731e-12 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1219 | 1.1219 | 1.1219 | 0.0 | 89.22 Neigh | 0.023741 | 0.023741 | 0.023741 | 0.0 | 1.89 Comm | 0.02867 | 0.02867 | 0.02867 | 0.0 | 2.28 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 0.06 Other | | 0.08216 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36050 ave 36050 max 36050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36050 Ave neighs/atom = 310.776 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 : 311762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311762 -380.59961 -380.59961 -117.04186 -453.4011 260.2988 -158.02329 -380.59961 0 311800 -380.59983 -380.59983 0.58994716 -1.7943438 -0.07671732 3.6409026 -380.59983 0 311900 -380.59984 -380.59984 3.8604319 4.8445816 4.5202026 2.2165115 -380.59984 0 312000 -380.59984 -380.59984 -1.3742647 -0.37455785 -0.29890608 -3.4493301 -380.59984 0 312100 -380.59984 -380.59984 -0.09632145 -0.38538704 -0.2224142 0.31883688 -380.59984 0 312200 -380.59984 -380.59984 0.015524448 0.018358052 0.0098510825 0.01836421 -380.59984 0 312231 -380.59984 -380.59984 -0.0049687354 -0.013998272 -0.013498457 0.012590523 -380.59984 0 Loop time of 0.801482 on 1 procs for 469 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.599609042 -380.599836922 -380.599836922 Force two-norm initial, final = 0.478724 2.06379e-05 Force max component initial, final = 0.395957 1.22272e-05 Final line search alpha, max atom move = 1 1.22272e-05 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70499 | 0.70499 | 0.70499 | 0.0 | 87.96 Neigh | 0.024298 | 0.024298 | 0.024298 | 0.0 | 3.03 Comm | 0.018535 | 0.018535 | 0.018535 | 0.0 | 2.31 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.06 Other | | 0.05308 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5920 ave 5920 max 5920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36066 ave 36066 max 36066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36066 Ave neighs/atom = 310.914 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 : 312231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312231 -380.58638 -380.58638 -102.65179 -492.40045 219.04752 -34.602428 -380.58638 0 312300 -380.58652 -380.58652 -0.69263443 -0.83423338 -2.5035414 1.2598715 -380.58652 0 312400 -380.58652 -380.58652 -3.5393636 -3.8389336 -4.1951476 -2.5840096 -380.58652 0 312500 -380.58652 -380.58652 0.03482085 0.54528886 0.64057051 -1.0813968 -380.58652 0 312600 -380.58652 -380.58652 -2.6124487 -3.48608 -1.1657751 -3.185491 -380.58652 0 312635 -380.58652 -380.58652 -0.040657493 -0.049994227 -0.023497639 -0.048480613 -380.58652 0 Loop time of 0.665719 on 1 procs for 404 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.586380212 -380.586522108 -380.586522108 Force two-norm initial, final = 0.472509 8.62631e-05 Force max component initial, final = 0.429977 4.36672e-05 Final line search alpha, max atom move = 1 4.36672e-05 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59882 | 0.59882 | 0.59882 | 0.0 | 89.95 Neigh | 0.0072677 | 0.0072677 | 0.0072677 | 0.0 | 1.09 Comm | 0.014861 | 0.014861 | 0.014861 | 0.0 | 2.23 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.01 Modify | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.06 Other | | 0.04428 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36062 ave 36062 max 36062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36062 Ave neighs/atom = 310.879 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 : 312635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312635 -380.53119 -380.53119 201.67856 159.5014 -0.11420935 445.6485 -380.53119 0 312700 -380.53178 -380.53178 29.684094 28.121768 28.357054 32.573461 -380.53178 0 312800 -380.5318 -380.5318 -2.6187678 -3.3440015 -1.4438982 -3.0684037 -380.5318 0 312900 -380.5318 -380.5318 -0.046722462 -0.025375892 0.017443716 -0.13223521 -380.5318 0 313000 -380.5318 -380.5318 -0.00090278203 -0.0015933563 -0.0017780471 0.00066305726 -380.5318 0 313100 -380.5318 -380.5318 1.0020228e-05 2.8411132e-05 1.6649928e-05 -1.5000376e-05 -380.5318 0 313200 -380.5318 -380.5318 1.8289395e-09 9.1192102e-09 1.3275253e-08 -1.6907645e-08 -380.5318 0 313280 -380.5318 -380.5318 -5.5984541e-09 -6.0478428e-09 -5.252525e-09 -5.4949945e-09 -380.5318 0 Loop time of 1.1028 on 1 procs for 645 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 = -380.53118852 -380.53179948 -380.53179948 Force two-norm initial, final = 0.420524 8.97057e-12 Force max component initial, final = 0.389124 5.2813e-12 Final line search alpha, max atom move = 1 5.2813e-12 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95578 | 0.95578 | 0.95578 | 0.0 | 86.67 Neigh | 0.048608 | 0.048608 | 0.048608 | 0.0 | 4.41 Comm | 0.026151 | 0.026151 | 0.026151 | 0.0 | 2.37 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.06 Other | | 0.07148 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36026 ave 36026 max 36026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36026 Ave neighs/atom = 310.569 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 : 313280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313280 -380.48825 -380.48825 -34.52727 -427.59112 195.82854 128.18077 -380.48825 0 313300 -380.48835 -380.48835 12.412281 1.5938538 6.148773 29.494217 -380.48835 0 313400 -380.48836 -380.48836 -0.3138374 0.010095758 -0.11532049 -0.83628746 -380.48836 0 313500 -380.48836 -380.48836 -0.02417395 0.0036504879 -0.026134509 -0.050037828 -380.48836 0 313600 -380.48836 -380.48836 0.0028639666 0.0019045927 0.0020694086 0.0046178984 -380.48836 0 313700 -380.48836 -380.48836 1.5560565e-06 4.9187611e-05 3.7127727e-05 -8.1647168e-05 -380.48836 0 313800 -380.48836 -380.48836 -5.9991092e-08 -2.6676402e-07 5.3293733e-08 3.3497011e-08 -380.48836 0 313886 -380.48836 -380.48836 8.5371932e-09 1.3902975e-08 2.278148e-08 -1.1072876e-08 -380.48836 0 Loop time of 1.01512 on 1 procs for 606 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 = -380.488247432 -380.488358569 -380.488358569 Force two-norm initial, final = 0.426045 2.67907e-11 Force max component initial, final = 0.373408 1.98904e-11 Final line search alpha, max atom move = 1 1.98904e-11 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90882 | 0.90882 | 0.90882 | 0.0 | 89.53 Neigh | 0.015018 | 0.015018 | 0.015018 | 0.0 | 1.48 Comm | 0.023163 | 0.023163 | 0.023163 | 0.0 | 2.28 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.06 Other | | 0.06735 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35998 ave 35998 max 35998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35998 Ave neighs/atom = 310.328 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 : 313886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313886 -380.42623 -380.42623 48.229565 -341.57836 182.46107 303.80599 -380.42623 0 313900 -380.42645 -380.42645 15.747652 -67.071361 64.749956 49.564362 -380.42645 0 314000 -380.4265 -380.4265 -0.036467079 0.50296347 -0.14576524 -0.46659947 -380.4265 0 314100 -380.4265 -380.4265 0.18080949 0.10195121 -0.025447239 0.4659245 -380.4265 0 314200 -380.4265 -380.4265 -0.14855485 -0.3511582 -0.10488199 0.010375651 -380.4265 0 314300 -380.4265 -380.4265 0.011706014 -0.0068001799 0.035653055 0.0062651664 -380.4265 0 314400 -380.4265 -380.4265 0.00076504843 0.00091602663 0.00082916218 0.00054995649 -380.4265 0 314432 -380.4265 -380.4265 0.00087025763 0.00096000195 0.00081540456 0.00083536637 -380.4265 0 Loop time of 0.963851 on 1 procs for 546 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.426232169 -380.426500616 -380.426500616 Force two-norm initial, final = 0.431783 1.32249e-06 Force max component initial, final = 0.298287 8.38574e-07 Final line search alpha, max atom move = 1 8.38574e-07 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83454 | 0.83454 | 0.83454 | 0.0 | 86.58 Neigh | 0.042601 | 0.042601 | 0.042601 | 0.0 | 4.42 Comm | 0.022945 | 0.022945 | 0.022945 | 0.0 | 2.38 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.06 Other | | 0.06303 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35982 ave 35982 max 35982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35982 Ave neighs/atom = 310.19 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 314432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314432 -380.35151 -380.35151 118.81799 -293.74528 163.44789 486.75134 -380.35151 0 314500 -380.35226 -380.35226 8.785137 25.745306 -20.56108 21.171185 -380.35226 0 314600 -380.35227 -380.35227 1.4675179 2.1057327 0.51183916 1.7849817 -380.35227 0 314700 -380.35227 -380.35227 -1.4295545 -0.81113801 -2.550111 -0.92741441 -380.35227 0 314800 -380.35227 -380.35227 1.4216276 1.2345428 1.2311133 1.7992268 -380.35227 0 314900 -380.35227 -380.35227 -0.1251231 0.078260112 -0.63841269 0.18478328 -380.35227 0 315000 -380.35227 -380.35227 0.12660731 0.022772987 0.075455475 0.28159347 -380.35227 0 315100 -380.35227 -380.35227 0.10121332 0.10077342 0.16641326 0.03645327 -380.35227 0 315200 -380.35227 -380.35227 -0.0038802348 0.0064225119 -0.018286185 0.00022296834 -380.35227 0 315300 -380.35227 -380.35227 -0.00065798936 -0.00050003552 -0.00062388814 -0.00085004442 -380.35227 0 315400 -380.35227 -380.35227 -0.00027846528 -0.00018546023 -0.00023612212 -0.00041381348 -380.35227 0 315500 -380.35227 -380.35227 -1.0343311e-06 5.1280271e-06 -6.8354074e-06 -1.3956131e-06 -380.35227 0 315600 -380.35227 -380.35227 -1.5184691e-08 -1.2559544e-08 -2.0369082e-08 -1.2625446e-08 -380.35227 0 315680 -380.35227 -380.35227 7.572344e-09 5.4994766e-09 8.0408333e-09 9.1767222e-09 -380.35227 0 Loop time of 2.01903 on 1 procs for 1248 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.351514332 -380.352268469 -380.352268469 Force two-norm initial, final = 0.523444 1.19626e-11 Force max component initial, final = 0.425072 8.01267e-12 Final line search alpha, max atom move = 1 8.01267e-12 Iterations, force evaluations = 1248 2496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8141 | 1.8141 | 1.8141 | 0.0 | 89.85 Neigh | 0.026803 | 0.026803 | 0.026803 | 0.0 | 1.33 Comm | 0.044968 | 0.044968 | 0.044968 | 0.0 | 2.23 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.02 Modify | 0.0012012 | 0.0012012 | 0.0012012 | 0.0 | 0.06 Other | | 0.1316 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35978 ave 35978 max 35978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35978 Ave neighs/atom = 310.155 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 : 315680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315680 -380.27292 -380.27292 168.27487 -237.90453 149.74682 592.9823 -380.27292 0 315700 -380.27403 -380.27403 -35.898587 -29.927465 -171.30775 93.539455 -380.27403 0 315800 -380.27418 -380.27418 -1.7256038 -12.476362 6.2035217 1.0960291 -380.27418 0 315900 -380.27419 -380.27419 -0.86192442 -0.82277485 -1.6433378 -0.11966056 -380.27419 0 316000 -380.27419 -380.27419 -0.02206791 -0.02207365 -0.0160455 -0.028084579 -380.27419 0 316065 -380.27419 -380.27419 0.0001759259 -0.00025963114 -0.00032688514 0.001114294 -380.27419 0 Loop time of 0.675871 on 1 procs for 385 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.272923696 -380.274185062 -380.274185062 Force two-norm initial, final = 0.584571 1.04187e-06 Force max component initial, final = 0.517881 9.73022e-07 Final line search alpha, max atom move = 1 9.73022e-07 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56014 | 0.56014 | 0.56014 | 0.0 | 82.88 Neigh | 0.057736 | 0.057736 | 0.057736 | 0.0 | 8.54 Comm | 0.017081 | 0.017081 | 0.017081 | 0.0 | 2.53 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.06 Other | | 0.04044 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 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 : 316065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316065 -380.20025 -380.20025 169.92705 -202.38637 140.45141 571.71609 -380.20025 0 316100 -380.20147 -380.20147 10.68621 8.8682537 20.209661 2.9807145 -380.20147 0 316200 -380.20152 -380.20152 -5.8454115 -8.1951228 -2.892188 -6.4489236 -380.20152 0 316300 -380.20153 -380.20153 -0.30174072 0.27560219 0.62673101 -1.8075553 -380.20153 0 316400 -380.20153 -380.20153 1.0823515 0.87681554 1.2385521 1.1316869 -380.20153 0 316500 -380.20153 -380.20153 -0.020605403 -0.023317096 -0.021273058 -0.017226054 -380.20153 0 316600 -380.20153 -380.20153 -0.0062768499 -0.032390056 -0.0041819534 0.01774146 -380.20153 0 316700 -380.20153 -380.20153 0.0023700649 0.0045426193 0.0033451053 -0.00077753004 -380.20153 0 316800 -380.20153 -380.20153 8.728967e-05 0.00017791081 0.00015273194 -6.8773742e-05 -380.20153 0 316900 -380.20153 -380.20153 6.5521263e-07 7.7755382e-07 5.2479255e-07 6.6329151e-07 -380.20153 0 317000 -380.20153 -380.20153 8.4442381e-09 4.0299045e-09 1.8863934e-08 2.4388759e-09 -380.20153 0 317017 -380.20153 -380.20153 3.5443814e-10 4.1612845e-09 -4.0613582e-09 9.6338814e-10 -380.20153 0 Loop time of 1.554 on 1 procs for 952 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 = -380.200254588 -380.201527409 -380.201527409 Force two-norm initial, final = 0.55625 5.57103e-12 Force max component initial, final = 0.499368 3.63568e-12 Final line search alpha, max atom move = 1 3.63568e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3829 | 1.3829 | 1.3829 | 0.0 | 88.99 Neigh | 0.035274 | 0.035274 | 0.035274 | 0.0 | 2.27 Comm | 0.035249 | 0.035249 | 0.035249 | 0.0 | 2.27 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.00091052 | 0.00091052 | 0.00091052 | 0.0 | 0.06 Other | | 0.09942 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35970 ave 35970 max 35970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35970 Ave neighs/atom = 310.086 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 : 317017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317017 -380.13932 -380.13932 63.194259 -325.59089 107.57485 407.59882 -380.13932 0 317100 -380.14002 -380.14002 -3.5373777 -4.9942333 -2.2722277 -3.3456723 -380.14002 0 317200 -380.14003 -380.14003 -0.34647014 -0.53289412 -0.2252664 -0.2812499 -380.14003 0 317300 -380.14003 -380.14003 -0.6679765 -0.63851514 -0.27629559 -1.0891188 -380.14003 0 317400 -380.14003 -380.14003 -0.034543698 -0.030220817 -0.034628475 -0.038781803 -380.14003 0 317500 -380.14003 -380.14003 -0.033295611 -0.034025152 -0.050943451 -0.014918229 -380.14003 0 317600 -380.14003 -380.14003 -0.0005004317 -0.00080034823 6.4459888e-05 -0.00076540677 -380.14003 0 317700 -380.14003 -380.14003 -0.00060641293 -0.00053000366 -0.00060962884 -0.00067960628 -380.14003 0 317800 -380.14003 -380.14003 7.7981603e-08 -3.9271579e-09 1.8627412e-07 5.1597842e-08 -380.14003 0 317872 -380.14003 -380.14003 3.1340401e-09 -6.0975572e-09 -5.9114226e-09 2.14111e-08 -380.14003 0 Loop time of 1.45957 on 1 procs for 855 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.139315606 -380.1400258 -380.1400258 Force two-norm initial, final = 0.473256 2.55542e-11 Force max component initial, final = 0.356064 1.87011e-11 Final line search alpha, max atom move = 1 1.87011e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2919 | 1.2919 | 1.2919 | 0.0 | 88.51 Neigh | 0.038118 | 0.038118 | 0.038118 | 0.0 | 2.61 Comm | 0.03336 | 0.03336 | 0.03336 | 0.0 | 2.29 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 0.06 Other | | 0.0952 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 317872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317872 -380.09297 -380.09297 -21.2124 -342.31738 59.228853 219.45133 -380.09297 0 317900 -380.09319 -380.09319 -6.7599843 -1.3104867 -1.4898911 -17.479575 -380.09319 0 318000 -380.09322 -380.09322 -1.0850909 -0.3037105 -0.059087423 -2.8924747 -380.09322 0 318100 -380.09322 -380.09322 1.8185399 1.8193881 1.9016119 1.7346197 -380.09322 0 318200 -380.09322 -380.09322 0.25546723 0.43060353 0.094968305 0.24082986 -380.09322 0 318238 -380.09322 -380.09322 -0.01664414 -0.057760479 0.053284618 -0.045456559 -380.09322 0 Loop time of 0.654763 on 1 procs for 366 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 = -380.092972989 -380.093222595 -380.093222595 Force two-norm initial, final = 0.362379 8.27092e-05 Force max component initial, final = 0.299051 5.04694e-05 Final line search alpha, max atom move = 1 5.04694e-05 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55474 | 0.55474 | 0.55474 | 0.0 | 84.72 Neigh | 0.041907 | 0.041907 | 0.041907 | 0.0 | 6.40 Comm | 0.016317 | 0.016317 | 0.016317 | 0.0 | 2.49 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.06 Other | | 0.04133 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 318238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318238 -380.06589 -380.06589 -41.809617 -199.381 8.7991819 65.152969 -380.06589 0 318300 -380.06593 -380.06593 0.83197075 1.0398968 1.4976081 -0.041592649 -380.06593 0 318400 -380.06593 -380.06593 -0.71359072 0.62311621 -1.6855202 -1.0783682 -380.06593 0 318500 -380.06593 -380.06593 -0.0060950223 -0.008316108 -0.0020019333 -0.0079670256 -380.06593 0 318600 -380.06593 -380.06593 -0.00056369675 -0.0022061504 0.00076608816 -0.00025102799 -380.06593 0 318700 -380.06593 -380.06593 9.4403001e-07 1.2089192e-06 1.0020598e-06 6.2111109e-07 -380.06593 0 318800 -380.06593 -380.06593 -1.8179674e-08 -2.9829049e-08 -5.3158192e-09 -1.9394154e-08 -380.06593 0 318822 -380.06593 -380.06593 -1.6767239e-08 -2.1666103e-08 -6.0879266e-09 -2.2547688e-08 -380.06593 0 Loop time of 0.960481 on 1 procs for 584 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.06589175 -380.065932221 -380.065932221 Force two-norm initial, final = 0.184363 2.87147e-11 Force max component initial, final = 0.174179 1.96961e-11 Final line search alpha, max atom move = 1 1.96961e-11 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86856 | 0.86856 | 0.86856 | 0.0 | 90.43 Neigh | 0.0069888 | 0.0069888 | 0.0069888 | 0.0 | 0.73 Comm | 0.02119 | 0.02119 | 0.02119 | 0.0 | 2.21 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 0.06 Other | | 0.06302 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 318822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318822 -380.06163 -380.06163 -34.608454 0.86797898 -38.213249 -66.480092 -380.06163 0 318900 -380.06165 -380.06165 -4.3137524 -3.8400398 -4.309749 -4.7914683 -380.06165 0 319000 -380.06165 -380.06165 -2.4133 -2.5379134 -2.7922403 -1.9097465 -380.06165 0 319100 -380.06165 -380.06165 1.343861 1.6090283 0.4412816 1.981273 -380.06165 0 319200 -380.06165 -380.06165 0.078270246 0.10216059 0.087679196 0.044970951 -380.06165 0 319300 -380.06165 -380.06165 0.00012126117 0.0013951993 -0.00071061053 -0.00032080529 -380.06165 0 319324 -380.06165 -380.06165 9.2347154e-05 -0.0028793883 -0.002725194 0.0058816238 -380.06165 0 Loop time of 0.991607 on 1 procs for 502 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 = -380.06162649 -380.061654847 -380.061654847 Force two-norm initial, final = 0.0690201 6.30397e-06 Force max component initial, final = 0.0580754 5.13804e-06 Final line search alpha, max atom move = 1 5.13804e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90696 | 0.90696 | 0.90696 | 0.0 | 91.46 Neigh | 0.0068543 | 0.0068543 | 0.0068543 | 0.0 | 0.69 Comm | 0.019187 | 0.019187 | 0.019187 | 0.0 | 1.93 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.05 Other | | 0.05795 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 319324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319324 -380.0805 -380.0805 -34.275719 175.79572 -83.751992 -194.87089 -380.0805 0 319400 -380.0807 -380.0807 -8.3727869 -12.166289 -5.3022641 -7.6498079 -380.0807 0 319500 -380.0807 -380.0807 3.1262145 1.5128242 1.1094257 6.7563935 -380.0807 0 319600 -380.0807 -380.0807 -0.082792891 2.3896274 0.54176442 -3.1797705 -380.0807 0 319700 -380.0807 -380.0807 -0.11124351 -0.020096548 -0.14034971 -0.17328427 -380.0807 0 319800 -380.0807 -380.0807 -0.0013587978 -0.0056325075 -0.0026424989 0.004198613 -380.0807 0 319900 -380.0807 -380.0807 -0.00018138392 -0.00047871372 0.00015211484 -0.00021755289 -380.0807 0 320000 -380.0807 -380.0807 -1.2276425e-05 -1.4354867e-05 -6.728951e-06 -1.5745457e-05 -380.0807 0 320100 -380.0807 -380.0807 -1.2790445e-07 -1.4928377e-07 -1.7351072e-07 -6.0918861e-08 -380.0807 0 320169 -380.0807 -380.0807 4.6083084e-09 6.7969805e-09 2.2743994e-09 4.7535452e-09 -380.0807 0 Loop time of 1.412 on 1 procs for 845 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.080496848 -380.080704017 -380.080704017 Force two-norm initial, final = 0.244744 7.76075e-12 Force max component initial, final = 0.170229 5.93663e-12 Final line search alpha, max atom move = 1 5.93663e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2648 | 1.2648 | 1.2648 | 0.0 | 89.58 Neigh | 0.022973 | 0.022973 | 0.022973 | 0.0 | 1.63 Comm | 0.03141 | 0.03141 | 0.03141 | 0.0 | 2.22 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00084686 | 0.00084686 | 0.00084686 | 0.0 | 0.06 Other | | 0.09178 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 320169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320169 -380.12035 -380.12035 -77.815366 225.43498 -124.23546 -334.64561 -380.12035 0 320200 -380.12092 -380.12092 -55.936112 -38.114532 -62.763569 -66.930236 -380.12092 0 320300 -380.12096 -380.12096 0.037795628 -4.183093 2.1997237 2.0967562 -380.12096 0 320400 -380.12097 -380.12097 1.8594366 1.9700102 0.75237859 2.8559211 -380.12097 0 320500 -380.12097 -380.12097 0.39718446 0.59548758 0.31793487 0.27813093 -380.12097 0 320600 -380.12097 -380.12097 0.010699532 0.014292334 -0.016706455 0.034512717 -380.12097 0 320700 -380.12097 -380.12097 1.3134365e-05 -7.73027e-05 2.6240001e-05 9.0465794e-05 -380.12097 0 320800 -380.12097 -380.12097 4.1718185e-06 -2.6257931e-06 7.3394818e-06 7.8017669e-06 -380.12097 0 320900 -380.12097 -380.12097 -4.1929236e-10 9.079557e-09 -4.8215796e-09 -5.5158545e-09 -380.12097 0 320960 -380.12097 -380.12097 1.1479875e-08 7.3269203e-11 7.0902332e-09 2.7276122e-08 -380.12097 0 Loop time of 1.33205 on 1 procs for 791 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.120352695 -380.12096645 -380.12096645 Force two-norm initial, final = 0.376644 2.48838e-11 Force max component initial, final = 0.292317 2.38283e-11 Final line search alpha, max atom move = 1 2.38283e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1854 | 1.1854 | 1.1854 | 0.0 | 88.99 Neigh | 0.030209 | 0.030209 | 0.030209 | 0.0 | 2.27 Comm | 0.03021 | 0.03021 | 0.03021 | 0.0 | 2.27 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.06 Other | | 0.08533 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 320960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320960 -380.17902 -380.17902 -158.67347 146.72468 -154.2839 -468.46117 -380.17902 0 321000 -380.18012 -380.18012 0.072659233 2.5874011 18.559367 -20.928791 -380.18012 0 321100 -380.18019 -380.18019 1.4157754 -11.473312 5.0416114 10.679027 -380.18019 0 321200 -380.18019 -380.18019 0.38939602 0.93927199 0.24643165 -0.017515584 -380.18019 0 321300 -380.18019 -380.18019 0.016060562 0.001585885 0.026783485 0.019812317 -380.18019 0 321400 -380.18019 -380.18019 -0.00028542618 0.00082040451 -0.00056577014 -0.0011109129 -380.18019 0 321479 -380.18019 -380.18019 5.5231753e-05 6.7968379e-05 5.465477e-05 4.307211e-05 -380.18019 0 Loop time of 0.927374 on 1 procs for 519 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 = -380.179021159 -380.180194567 -380.180194567 Force two-norm initial, final = 0.461972 1.12408e-07 Force max component initial, final = 0.409166 5.93488e-08 Final line search alpha, max atom move = 1 5.93488e-08 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79252 | 0.79252 | 0.79252 | 0.0 | 85.46 Neigh | 0.055057 | 0.055057 | 0.055057 | 0.0 | 5.94 Comm | 0.022156 | 0.022156 | 0.022156 | 0.0 | 2.39 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.06 Other | | 0.05701 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 321479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321479 -380.25181 -380.25181 -142.58948 220.98269 -168.57731 -480.17382 -380.25181 0 321500 -380.2528 -380.2528 95.265937 109.53168 37.477458 138.78867 -380.2528 0 321600 -380.25297 -380.25297 0.55178982 -11.95764 -4.7545631 18.367573 -380.25297 0 321700 -380.25298 -380.25298 -0.76432831 -1.7258198 -1.3833875 0.81622232 -380.25298 0 321800 -380.25298 -380.25298 -1.2071087 -1.2932855 -1.4037504 -0.92429026 -380.25298 0 321900 -380.25298 -380.25298 -0.27944434 -0.39774742 -0.30245624 -0.13812935 -380.25298 0 322000 -380.25298 -380.25298 0.0014000424 -0.00067213587 0.0025174145 0.0023548485 -380.25298 0 322100 -380.25298 -380.25298 0.00014058755 0.00035993234 -1.3295684e-05 7.5125998e-05 -380.25298 0 322148 -380.25298 -380.25298 -1.7091851e-06 -1.3881068e-06 -1.8955805e-06 -1.8438679e-06 -380.25298 0 Loop time of 1.21752 on 1 procs for 669 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 = -380.251807441 -380.252982277 -380.252982277 Force two-norm initial, final = 0.496287 2.76241e-09 Force max component initial, final = 0.419324 1.65521e-09 Final line search alpha, max atom move = 1 1.65521e-09 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0047 | 1.0047 | 1.0047 | 0.0 | 82.52 Neigh | 0.10918 | 0.10918 | 0.10918 | 0.0 | 8.97 Comm | 0.030583 | 0.030583 | 0.030583 | 0.0 | 2.51 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.05 Other | | 0.07231 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 Neighbor list builds = 169 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 322148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322148 -380.32814 -380.32814 -65.722989 347.58305 -187.19275 -357.55927 -380.32814 0 322200 -380.32874 -380.32874 -21.130364 -6.8479051 -36.706856 -19.836331 -380.32874 0 322300 -380.32877 -380.32877 -2.5338207 -0.32949695 -1.5958334 -5.6761319 -380.32877 0 322400 -380.32877 -380.32877 5.7709992 4.323363 14.725953 -1.7363184 -380.32877 0 322500 -380.32877 -380.32877 0.03556743 0.058849869 0.06635287 -0.018500449 -380.32877 0 322600 -380.32877 -380.32877 -0.01778136 -0.013322587 -0.020179944 -0.01984155 -380.32877 0 322700 -380.32877 -380.32877 -7.2827341e-05 -5.8020831e-05 -0.0003376652 0.00017720401 -380.32877 0 322800 -380.32877 -380.32877 2.034248e-06 1.5638459e-06 2.0966404e-06 2.4422577e-06 -380.32877 0 322900 -380.32877 -380.32877 -2.7779665e-07 -2.0376528e-07 -5.9612744e-07 -3.3497246e-08 -380.32877 0 322915 -380.32877 -380.32877 3.4896909e-07 2.5793914e-07 4.4498721e-07 3.4398091e-07 -380.32877 0 Loop time of 1.29287 on 1 procs for 767 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.328137791 -380.3287711 -380.3287711 Force two-norm initial, final = 0.471484 5.42333e-10 Force max component initial, final = 0.3122 3.88561e-10 Final line search alpha, max atom move = 1 3.88561e-10 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.147 | 1.147 | 1.147 | 0.0 | 88.72 Neigh | 0.033641 | 0.033641 | 0.033641 | 0.0 | 2.60 Comm | 0.029153 | 0.029153 | 0.029153 | 0.0 | 2.25 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.06 Other | | 0.08214 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 322915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322915 -380.3966 -380.3966 19.118666 433.29369 -212.93532 -163.00237 -380.3966 0 323000 -380.39678 -380.39678 -2.1940231 1.2110298 -0.75800048 -7.0350986 -380.39678 0 323100 -380.39679 -380.39679 -0.52971724 -0.5301981 -0.69509114 -0.36386246 -380.39679 0 323200 -380.39679 -380.39679 0.025891436 -0.03622035 0.084296681 0.029597978 -380.39679 0 323300 -380.39679 -380.39679 -0.030838084 -0.041586908 -0.0366258 -0.014301545 -380.39679 0 323400 -380.39679 -380.39679 -7.7352412e-06 2.2353616e-05 6.2331937e-06 -5.1792533e-05 -380.39679 0 323482 -380.39679 -380.39679 4.2892698e-07 2.8684938e-07 5.7215923e-07 4.2777234e-07 -380.39679 0 Loop time of 0.965795 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 = -380.396603098 -380.396786851 -380.396786851 Force two-norm initial, final = 0.446011 7.68586e-10 Force max component initial, final = 0.378299 4.99642e-10 Final line search alpha, max atom move = 1 4.99642e-10 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85221 | 0.85221 | 0.85221 | 0.0 | 88.24 Neigh | 0.029839 | 0.029839 | 0.029839 | 0.0 | 3.09 Comm | 0.022083 | 0.022083 | 0.022083 | 0.0 | 2.29 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00053763 | 0.00053763 | 0.00053763 | 0.0 | 0.06 Other | | 0.06102 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 Neighbor list builds = 46 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 323482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323482 -380.44858 -380.44858 104.34752 531.13834 -225.0497 6.9539271 -380.44858 0 323500 -380.4487 -380.4487 -6.2370668 -2.1049061 -0.13764766 -16.468647 -380.4487 0 323600 -380.4487 -380.4487 0.46581505 -0.74072362 1.0431148 1.095054 -380.4487 0 323700 -380.4487 -380.4487 0.21904667 0.62206673 -0.41550014 0.45057343 -380.4487 0 323800 -380.4487 -380.4487 0.010846816 -0.054563365 0.077527425 0.0095763867 -380.4487 0 323806 -380.4487 -380.4487 0.016067781 0.03221009 0.024381785 -0.0083885314 -380.4487 0 Loop time of 0.589937 on 1 procs for 324 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.448578381 -380.448700724 -380.448700724 Force two-norm initial, final = 0.503936 3.93318e-05 Force max component initial, final = 0.463727 2.81143e-05 Final line search alpha, max atom move = 1 2.81143e-05 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53039 | 0.53039 | 0.53039 | 0.0 | 89.91 Neigh | 0.0061781 | 0.0061781 | 0.0061781 | 0.0 | 1.05 Comm | 0.013178 | 0.013178 | 0.013178 | 0.0 | 2.23 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.06 Other | | 0.03972 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35954 ave 35954 max 35954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35954 Ave neighs/atom = 309.948 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 : 323806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323806 -380.4795 -380.4795 145.76707 559.2112 -246.12985 124.21987 -380.4795 0 323900 -380.4797 -380.4797 2.9889289 2.9432011 3.6801128 2.3434727 -380.4797 0 324000 -380.4797 -380.4797 0.0080025918 -0.038667729 -0.09430827 0.15698377 -380.4797 0 324100 -380.4797 -380.4797 7.0877658e-05 -0.0016076895 0.0020395468 -0.00021922436 -380.4797 0 324200 -380.4797 -380.4797 5.2542251e-07 2.0728158e-05 2.4112652e-05 -4.3264543e-05 -380.4797 0 324300 -380.4797 -380.4797 -1.8272071e-08 4.1890294e-08 -5.0567234e-08 -4.6139273e-08 -380.4797 0 324336 -380.4797 -380.4797 -7.9917922e-09 -9.5284935e-09 -5.8058168e-09 -8.6410662e-09 -380.4797 0 Loop time of 0.919869 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 = -380.479499568 -380.479699246 -380.479699246 Force two-norm initial, final = 0.545377 1.39995e-11 Force max component initial, final = 0.488271 8.31775e-12 Final line search alpha, max atom move = 1 8.31775e-12 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81401 | 0.81401 | 0.81401 | 0.0 | 88.49 Neigh | 0.02532 | 0.02532 | 0.02532 | 0.0 | 2.75 Comm | 0.020908 | 0.020908 | 0.020908 | 0.0 | 2.27 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.06 Other | | 0.05897 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 324336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324336 -380.48723 -380.48723 119.54055 471.98912 -296.58541 183.21793 -380.48723 0 324400 -380.48746 -380.48746 -13.901237 -20.342257 -24.363054 3.001598 -380.48746 0 324500 -380.48747 -380.48747 0.37663741 -0.15227773 0.66578533 0.61640464 -380.48747 0 324600 -380.48747 -380.48747 0.12490942 0.011680089 0.050024782 0.31302338 -380.48747 0 324700 -380.48747 -380.48747 0.16449097 0.22108951 0.12770372 0.14467969 -380.48747 0 324740 -380.48747 -380.48747 -0.048988402 -0.077373362 -0.13927463 0.069682784 -380.48747 0 Loop time of 0.705744 on 1 procs for 404 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.487228145 -380.487469165 -380.487469165 Force two-norm initial, final = 0.513734 0.000152328 Force max component initial, final = 0.412158 0.000121665 Final line search alpha, max atom move = 1 0.000121665 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60266 | 0.60266 | 0.60266 | 0.0 | 85.39 Neigh | 0.043318 | 0.043318 | 0.043318 | 0.0 | 6.14 Comm | 0.016629 | 0.016629 | 0.016629 | 0.0 | 2.36 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00040245 | 0.00040245 | 0.00040245 | 0.0 | 0.06 Other | | 0.04263 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 324740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324740 -380.47094 -380.47094 74.742398 331.55127 -325.73224 218.40817 -380.47094 0 324800 -380.4712 -380.4712 12.097324 10.71583 16.482831 9.0933111 -380.4712 0 324900 -380.4712 -380.4712 0.21712389 0.32289211 0.32995922 -0.0014796535 -380.4712 0 325000 -380.4712 -380.4712 -0.13131197 -0.10620134 -0.087657649 -0.20007693 -380.4712 0 325100 -380.4712 -380.4712 -1.2359017e-05 0.0002333771 -0.00020521455 -6.5239604e-05 -380.4712 0 325200 -380.4712 -380.4712 -7.288174e-05 -2.930069e-05 -6.5099275e-05 -0.00012424526 -380.4712 0 325300 -380.4712 -380.4712 -1.8946685e-08 -2.3839673e-08 -6.073639e-09 -2.6926742e-08 -380.4712 0 325359 -380.4712 -380.4712 1.4473951e-08 1.1858465e-08 9.6642903e-09 2.1899098e-08 -380.4712 0 Loop time of 1.05547 on 1 procs for 619 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 = -380.470936434 -380.471200225 -380.471200225 Force two-norm initial, final = 0.450225 2.56697e-11 Force max component initial, final = 0.289551 1.9124e-11 Final line search alpha, max atom move = 1 1.9124e-11 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94917 | 0.94917 | 0.94917 | 0.0 | 89.93 Neigh | 0.01314 | 0.01314 | 0.01314 | 0.0 | 1.24 Comm | 0.023272 | 0.023272 | 0.023272 | 0.0 | 2.20 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.06 Other | | 0.06909 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 325359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325359 -380.43159 -380.43159 50.839683 189.57289 -297.26168 260.20785 -380.43159 0 325400 -380.43188 -380.43188 28.569587 46.773173 50.553295 -11.617707 -380.43188 0 325500 -380.43191 -380.43191 -1.6166561 -2.2583921 -0.44737541 -2.1442006 -380.43191 0 325600 -380.43191 -380.43191 0.049706206 -0.029546031 0.0068914837 0.17177317 -380.43191 0 325700 -380.43191 -380.43191 -0.0038585385 0.00054213979 -0.038122988 0.026005233 -380.43191 0 325741 -380.43191 -380.43191 -6.3917564e-05 -0.001993455 0.00057715897 0.0012245433 -380.43191 0 Loop time of 0.648093 on 1 procs for 382 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.431594638 -380.431909508 -380.431909508 Force two-norm initial, final = 0.385497 2.95861e-06 Force max component initial, final = 0.259624 1.74095e-06 Final line search alpha, max atom move = 1 1.74095e-06 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56338 | 0.56338 | 0.56338 | 0.0 | 86.93 Neigh | 0.029624 | 0.029624 | 0.029624 | 0.0 | 4.57 Comm | 0.014961 | 0.014961 | 0.014961 | 0.0 | 2.31 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.06 Other | | 0.03967 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 325741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325741 -380.37123 -380.37123 39.766963 58.373339 -237.68911 298.61666 -380.37123 0 325800 -380.37159 -380.37159 -6.1204232 -5.04803 -11.304376 -2.0088633 -380.37159 0 325900 -380.3716 -380.3716 -1.3445456 -0.75736268 -2.654959 -0.62131504 -380.3716 0 326000 -380.3716 -380.3716 -0.019823662 -0.047122986 0.014595937 -0.026943937 -380.3716 0 326100 -380.3716 -380.3716 -0.00037059432 -0.00039512009 -0.00029513122 -0.00042153166 -380.3716 0 326200 -380.3716 -380.3716 3.3588811e-08 3.9814057e-07 2.544049e-09 -2.9991819e-07 -380.3716 0 326300 -380.3716 -380.3716 2.0305927e-09 1.7884579e-09 -4.4279268e-10 4.7461129e-09 -380.3716 0 326369 -380.3716 -380.3716 6.789587e-09 5.1396777e-09 5.1663994e-09 1.0062684e-08 -380.3716 0 Loop time of 1.03047 on 1 procs for 628 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 = -380.371231253 -380.371598827 -380.371598827 Force two-norm initial, final = 0.341489 1.09088e-11 Force max component initial, final = 0.260825 8.78807e-12 Final line search alpha, max atom move = 1 8.78807e-12 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91557 | 0.91557 | 0.91557 | 0.0 | 88.85 Neigh | 0.026834 | 0.026834 | 0.026834 | 0.0 | 2.60 Comm | 0.022956 | 0.022956 | 0.022956 | 0.0 | 2.23 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.06 Other | | 0.06434 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 326369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326369 -380.2921 -380.2921 22.987903 -77.047816 -170.75506 316.76659 -380.2921 0 326400 -380.29246 -380.29246 -59.947131 -70.628213 -63.651892 -45.561287 -380.29246 0 326500 -380.2925 -380.2925 -0.0018963164 0.091574346 -0.12790917 0.03064588 -380.2925 0 326600 -380.2925 -380.2925 0.0037706967 -0.020892129 -0.0051794456 0.037383665 -380.2925 0 326700 -380.2925 -380.2925 4.2660602e-05 -6.4151152e-06 -0.00015781175 0.00029220868 -380.2925 0 326800 -380.2925 -380.2925 -2.8427741e-09 -1.1475831e-08 -8.6077727e-09 1.1555282e-08 -380.2925 0 326900 -380.2925 -380.2925 1.3197449e-09 3.8022961e-09 -6.2221327e-09 6.3790714e-09 -380.2925 0 326960 -380.2925 -380.2925 -2.9245165e-09 -3.5905982e-09 -3.4747743e-09 -1.708177e-09 -380.2925 0 Loop time of 0.997666 on 1 procs for 591 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 = -380.292096832 -380.292495195 -380.292495195 Force two-norm initial, final = 0.326997 4.8819e-12 Force max component initial, final = 0.276693 3.13668e-12 Final line search alpha, max atom move = 1 3.13668e-12 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87891 | 0.87891 | 0.87891 | 0.0 | 88.10 Neigh | 0.032985 | 0.032985 | 0.032985 | 0.0 | 3.31 Comm | 0.022719 | 0.022719 | 0.022719 | 0.0 | 2.28 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.06 Other | | 0.06237 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 326960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326960 -380.1961 -380.1961 9.9383949 -197.4008 -110.54061 337.75659 -380.1961 0 327000 -380.19658 -380.19658 -10.328577 -12.108801 1.2434136 -20.120342 -380.19658 0 327100 -380.1966 -380.1966 0.81110166 1.2098207 -4.5236821 5.7471664 -380.1966 0 327200 -380.1966 -380.1966 0.3571413 0.79897117 -0.44104666 0.71349939 -380.1966 0 327300 -380.1966 -380.1966 0.0064385218 0.0027399722 0.012189175 0.0043864184 -380.1966 0 327400 -380.1966 -380.1966 5.9447465e-05 5.435089e-05 6.2344899e-05 6.1646607e-05 -380.1966 0 327500 -380.1966 -380.1966 3.6037454e-08 2.6987361e-08 5.8987571e-08 2.213743e-08 -380.1966 0 327551 -380.1966 -380.1966 -2.4204918e-08 -6.1749299e-08 1.5466365e-08 -2.633182e-08 -380.1966 0 Loop time of 1.0296 on 1 procs for 591 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 = -380.196102617 -380.19659998 -380.19659998 Force two-norm initial, final = 0.362223 6.07193e-11 Force max component initial, final = 0.29504 5.3949e-11 Final line search alpha, max atom move = 1 5.3949e-11 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90688 | 0.90688 | 0.90688 | 0.0 | 88.08 Neigh | 0.03266 | 0.03266 | 0.03266 | 0.0 | 3.17 Comm | 0.02361 | 0.02361 | 0.02361 | 0.0 | 2.29 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.06 Other | | 0.06571 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 327551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327551 -380.08518 -380.08518 1.9106166 -312.21841 -68.794948 386.74521 -380.08518 0 327600 -380.08596 -380.08596 -25.576504 -20.256618 -11.870664 -44.602229 -380.08596 0 327700 -380.08598 -380.08598 1.9020732 2.0531791 2.1037597 1.5492808 -380.08598 0 327800 -380.08598 -380.08598 -0.010322325 0.0086267991 -0.028697046 -0.010896729 -380.08598 0 327900 -380.08598 -380.08598 -0.0020622534 -0.014661055 0.01845083 -0.0099765352 -380.08598 0 328000 -380.08598 -380.08598 -1.6615503e-07 -1.6380452e-06 6.6999586e-07 4.6958429e-07 -380.08598 0 328100 -380.08598 -380.08598 6.5448167e-09 1.4674804e-08 4.6579326e-10 4.493853e-09 -380.08598 0 328163 -380.08598 -380.08598 -9.0640844e-09 -8.4439986e-09 -1.6627811e-08 -2.1204434e-09 -380.08598 0 Loop time of 1.04485 on 1 procs for 612 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.085182805 -380.085982783 -380.085982783 Force two-norm initial, final = 0.448419 1.65893e-11 Force max component initial, final = 0.337842 1.45252e-11 Final line search alpha, max atom move = 1 1.45252e-11 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91243 | 0.91243 | 0.91243 | 0.0 | 87.33 Neigh | 0.042376 | 0.042376 | 0.042376 | 0.0 | 4.06 Comm | 0.024151 | 0.024151 | 0.024151 | 0.0 | 2.31 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.06 Other | | 0.06516 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 328163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328163 -379.96206 -379.96206 -10.989428 -434.15108 -47.268139 448.45093 -379.96206 0 328200 -379.96334 -379.96334 10.956025 24.278536 22.632833 -14.043292 -379.96334 0 328300 -379.96339 -379.96339 -2.2298291 -3.3942321 -0.11357263 -3.1816827 -379.96339 0 328400 -379.96339 -379.96339 -0.065391038 -0.42128342 -0.19768357 0.42279387 -379.96339 0 328500 -379.96339 -379.96339 -0.086139723 -0.12435824 -0.089169173 -0.044891755 -379.96339 0 328600 -379.96339 -379.96339 1.3893942e-06 -5.8221486e-05 -4.2739159e-06 6.6663584e-05 -379.96339 0 328700 -379.96339 -379.96339 -1.5601332e-08 -3.9648736e-08 3.4019886e-08 -4.1175145e-08 -379.96339 0 328775 -379.96339 -379.96339 6.8694316e-10 -6.9501322e-09 4.0287322e-10 8.6080885e-09 -379.96339 0 Loop time of 1.09181 on 1 procs for 612 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.962063891 -379.963390348 -379.963390348 Force two-norm initial, final = 0.560601 1.16502e-11 Force max component initial, final = 0.391756 7.51813e-12 Final line search alpha, max atom move = 1 7.51813e-12 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95629 | 0.95629 | 0.95629 | 0.0 | 87.59 Neigh | 0.039993 | 0.039993 | 0.039993 | 0.0 | 3.66 Comm | 0.025063 | 0.025063 | 0.025063 | 0.0 | 2.30 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.06 Other | | 0.06965 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 328775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328775 -379.83182 -379.83182 21.188215 -438.04204 -1.1885417 502.79523 -379.83182 0 328800 -379.83363 -379.83363 11.529993 -1.9404935 15.657594 20.87288 -379.83363 0 328900 -379.83374 -379.83374 -12.355123 -20.606683 -6.3940493 -10.064636 -379.83374 0 329000 -379.83374 -379.83374 1.2698855 1.5077002 0.77368563 1.5282706 -379.83374 0 329100 -379.83374 -379.83374 0.10493412 -0.17029119 0.21259275 0.2725008 -379.83374 0 329200 -379.83374 -379.83374 -0.009770796 0.0027687317 -0.010317174 -0.021763946 -379.83374 0 329300 -379.83374 -379.83374 0.0063424594 0.031436237 0.0080108574 -0.020419716 -379.83374 0 329400 -379.83374 -379.83374 0.00028336619 -0.00035357025 0.00049489859 0.00070877023 -379.83374 0 329500 -379.83374 -379.83374 4.81738e-05 2.6159542e-05 6.8494648e-05 4.9867211e-05 -379.83374 0 329600 -379.83374 -379.83374 -2.4811409e-09 -1.0055718e-08 -3.9339025e-09 6.5461982e-09 -379.83374 0 329699 -379.83374 -379.83374 2.2934018e-08 -9.2328298e-09 2.0057905e-08 5.7976978e-08 -379.83374 0 Loop time of 1.6336 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 = -379.831815329 -379.833741162 -379.833741162 Force two-norm initial, final = 0.601375 5.58124e-11 Force max component initial, final = 0.439245 5.06389e-11 Final line search alpha, max atom move = 1 5.06389e-11 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4229 | 1.4229 | 1.4229 | 0.0 | 87.10 Neigh | 0.067899 | 0.067899 | 0.067899 | 0.0 | 4.16 Comm | 0.037803 | 0.037803 | 0.037803 | 0.0 | 2.31 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00091171 | 0.00091171 | 0.00091171 | 0.0 | 0.06 Other | | 0.1038 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 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 : 329699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329699 -379.70284 -379.70284 93.984175 -329.6363 65.198209 546.39061 -379.70284 0 329700 -379.70296 -379.70296 -163.64033 -184.24502 -104.27347 -202.40249 -379.70296 0 329800 -379.70528 -379.70528 -3.8561479 9.4566725 10.215866 -31.240982 -379.70528 0 329900 -379.70531 -379.70531 0.79326721 2.2948108 0.1067667 -0.021775851 -379.70531 0 330000 -379.70531 -379.70531 1.6221089 1.1354738 2.5565007 1.1743522 -379.70531 0 330100 -379.70531 -379.70531 0.073255857 -0.006604296 -0.58297868 0.80935055 -379.70531 0 330200 -379.70531 -379.70531 0.027356867 0.033130511 0.021753218 0.027186872 -379.70531 0 330300 -379.70531 -379.70531 7.9425215e-06 -4.3870016e-05 0.00032136381 -0.00025366623 -379.70531 0 330400 -379.70531 -379.70531 -2.7450985e-05 -1.7321654e-05 -3.3504045e-05 -3.1527258e-05 -379.70531 0 330429 -379.70531 -379.70531 -2.8497875e-06 1.6480015e-05 -2.311455e-05 -1.9148275e-06 -379.70531 0 Loop time of 1.26701 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 = -379.702839302 -379.705308708 -379.705308708 Force two-norm initial, final = 0.584635 2.49867e-08 Force max component initial, final = 0.47737 2.01958e-08 Final line search alpha, max atom move = 1 2.01958e-08 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0934 | 1.0934 | 1.0934 | 0.0 | 86.30 Neigh | 0.065123 | 0.065123 | 0.065123 | 0.0 | 5.14 Comm | 0.029869 | 0.029869 | 0.029869 | 0.0 | 2.36 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.06 Other | | 0.07769 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35891 ave 35891 max 35891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35891 Ave neighs/atom = 309.405 Neighbor list builds = 95 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 330429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330429 -379.58493 -379.58493 173.42691 -183.35337 127.69359 575.9405 -379.58493 0 330500 -379.58769 -379.58769 -31.996078 -49.922026 -46.00338 -0.062828903 -379.58769 0 330600 -379.58773 -379.58773 -0.73600323 0.32181771 0.53823885 -3.0680662 -379.58773 0 330700 -379.58774 -379.58774 -0.92020923 -1.9476461 -2.6487284 1.8357469 -379.58774 0 330800 -379.58774 -379.58774 -0.28275783 -0.19788863 -0.37040814 -0.27997672 -379.58774 0 330900 -379.58774 -379.58774 -0.00084464905 0.0058366837 -0.0078724628 -0.00049816804 -379.58774 0 331000 -379.58774 -379.58774 -2.428965e-05 0.00014227022 1.3458245e-05 -0.00022859742 -379.58774 0 331063 -379.58774 -379.58774 1.3362929e-06 6.0083734e-06 -1.0624032e-05 8.6245373e-06 -379.58774 0 Loop time of 1.08 on 1 procs for 634 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.584925745 -379.587735398 -379.587735398 Force two-norm initial, final = 0.5662 1.50675e-08 Force max component initial, final = 0.503274 9.28505e-09 Final line search alpha, max atom move = 1 9.28505e-09 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9389 | 0.9389 | 0.9389 | 0.0 | 86.93 Neigh | 0.048477 | 0.048477 | 0.048477 | 0.0 | 4.49 Comm | 0.025162 | 0.025162 | 0.025162 | 0.0 | 2.33 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.05 Other | | 0.06674 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35903 ave 35903 max 35903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35903 Ave neighs/atom = 309.509 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 : 331063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331063 -379.48649 -379.48649 217.19852 -94.659967 169.94404 576.31149 -379.48649 0 331100 -379.48907 -379.48907 -19.13656 9.1670528 -44.312744 -22.263989 -379.48907 0 331200 -379.48919 -379.48919 -0.72593926 -2.5766642 5.2308231 -4.8319767 -379.48919 0 331300 -379.48921 -379.48921 -0.055978143 -0.57764428 0.32912819 0.080581661 -379.48921 0 331400 -379.48921 -379.48921 0.47813121 0.12572876 0.62451298 0.6841519 -379.48921 0 331500 -379.48921 -379.48921 -0.0049997546 0.0026861924 0.014563053 -0.03224851 -379.48921 0 331600 -379.48921 -379.48921 0.023709183 0.022551596 0.038154212 0.010421741 -379.48921 0 331700 -379.48921 -379.48921 -0.004218413 -0.003173121 -0.0048567601 -0.0046253578 -379.48921 0 331800 -379.48921 -379.48921 -0.0046193366 -0.0010993086 -0.0028873876 -0.0098713134 -379.48921 0 331900 -379.48921 -379.48921 2.9423902e-07 3.4931942e-07 3.7429386e-07 1.5910379e-07 -379.48921 0 332000 -379.48921 -379.48921 -1.9837815e-08 -1.198713e-08 -1.4990624e-08 -3.2535691e-08 -379.48921 0 332038 -379.48921 -379.48921 -2.2807361e-09 -6.3919047e-10 -9.8412994e-10 -5.218888e-09 -379.48921 0 Loop time of 1.69986 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 = -379.486494881 -379.489206431 -379.489206431 Force two-norm initial, final = 0.55447 5.63675e-12 Force max component initial, final = 0.503734 4.56169e-12 Final line search alpha, max atom move = 1 4.56169e-12 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5087 | 1.5087 | 1.5087 | 0.0 | 88.76 Neigh | 0.041032 | 0.041032 | 0.041032 | 0.0 | 2.41 Comm | 0.038122 | 0.038122 | 0.038122 | 0.0 | 2.24 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Modify | 0.0010312 | 0.0010312 | 0.0010312 | 0.0 | 0.06 Other | | 0.1107 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35884 ave 35884 max 35884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35884 Ave neighs/atom = 309.345 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 : 332038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332038 -379.4114 -379.4114 164.5449 -192.69156 178.69216 507.6341 -379.4114 0 332100 -379.41323 -379.41323 -26.253616 -21.726354 -43.280074 -13.754419 -379.41323 0 332200 -379.4133 -379.4133 2.9957038 6.815138 3.8798428 -1.7078693 -379.4133 0 332300 -379.4133 -379.4133 0.88891088 1.3494016 1.0363215 0.28100957 -379.4133 0 332400 -379.4133 -379.4133 -0.00032954062 0.0064256297 -0.0063721282 -0.0010421233 -379.4133 0 332500 -379.4133 -379.4133 -0.00032554558 -2.1680137e-05 -0.00085528727 -9.9669319e-05 -379.4133 0 332600 -379.4133 -379.4133 -9.6987404e-08 2.5011205e-06 -4.0811181e-06 1.2890353e-06 -379.4133 0 332700 -379.4133 -379.4133 -6.9217912e-08 -4.6251522e-08 8.7552692e-08 -2.4895491e-07 -379.4133 0 332800 -379.4133 -379.4133 -1.379286e-08 -2.3989052e-08 3.8702238e-09 -2.1259752e-08 -379.4133 0 332827 -379.4133 -379.4133 3.6890181e-09 1.3839352e-09 3.3736436e-09 6.3094756e-09 -379.4133 0 Loop time of 1.35852 on 1 procs for 789 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.411399228 -379.413300807 -379.413300807 Force two-norm initial, final = 0.514081 6.8853e-12 Force max component initial, final = 0.443855 5.51655e-12 Final line search alpha, max atom move = 1 5.51655e-12 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.207 | 1.207 | 1.207 | 0.0 | 88.85 Neigh | 0.031879 | 0.031879 | 0.031879 | 0.0 | 2.35 Comm | 0.030734 | 0.030734 | 0.030734 | 0.0 | 2.26 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.06 Other | | 0.08786 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 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 : 332827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332827 -379.35814 -379.35814 73.849333 -320.69439 145.03248 397.20991 -379.35814 0 332900 -379.35911 -379.35911 -3.9455943 -12.979829 11.51092 -10.367874 -379.35911 0 333000 -379.35913 -379.35913 0.99889593 1.3576018 0.64201546 0.99707055 -379.35913 0 333100 -379.35913 -379.35913 -0.021615202 -0.11210707 0.0095797564 0.037681705 -379.35913 0 333200 -379.35913 -379.35913 0.012704035 -0.013437112 -0.0056549616 0.057204177 -379.35913 0 333300 -379.35913 -379.35913 8.533548e-05 -2.1506229e-05 -5.5013515e-05 0.00033252618 -379.35913 0 333400 -379.35913 -379.35913 3.0121931e-07 -7.5859441e-07 -4.9422504e-07 2.1564774e-06 -379.35913 0 333500 -379.35913 -379.35913 6.0129923e-09 -9.9567956e-09 -2.4895833e-08 5.2891605e-08 -379.35913 0 333600 -379.35913 -379.35913 -8.4759383e-09 -1.8798156e-08 1.1669096e-08 -1.8298754e-08 -379.35913 0 333687 -379.35913 -379.35913 1.0075842e-09 8.9841569e-10 4.409178e-10 1.683419e-09 -379.35913 0 Loop time of 1.48004 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 = -379.358138264 -379.359133789 -379.359133789 Force two-norm initial, final = 0.470133 2.0847e-12 Force max component initial, final = 0.347407 1.4722e-12 Final line search alpha, max atom move = 1 1.4722e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2979 | 1.2979 | 1.2979 | 0.0 | 87.69 Neigh | 0.052437 | 0.052437 | 0.052437 | 0.0 | 3.54 Comm | 0.034276 | 0.034276 | 0.034276 | 0.0 | 2.32 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0.00086117 | 0.00086117 | 0.00086117 | 0.0 | 0.06 Other | | 0.09439 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 308.983 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 333687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333687 -379.32739 -379.32739 62.367851 -211.28085 87.154894 311.22951 -379.32739 0 333700 -379.32773 -379.32773 -3.1111826 2.006771 1.5872988 -12.927618 -379.32773 0 333800 -379.32788 -379.32788 -10.304888 -6.9918586 -13.66138 -10.261426 -379.32788 0 333900 -379.32788 -379.32788 0.80509204 -0.16567996 1.4919604 1.0889957 -379.32788 0 334000 -379.32788 -379.32788 0.11939878 0.011681399 0.36040778 -0.013892842 -379.32788 0 334100 -379.32788 -379.32788 5.4436619e-05 0.0046084044 0.00046126697 -0.0049063615 -379.32788 0 334200 -379.32788 -379.32788 -0.00099004709 -0.0027733496 0.0042482653 -0.004445057 -379.32788 0 334300 -379.32788 -379.32788 -5.6675117e-06 0.00069545617 0.00028523122 -0.00099768993 -379.32788 0 334400 -379.32788 -379.32788 3.0257602e-06 0.00020955188 -0.00024080251 4.032791e-05 -379.32788 0 334500 -379.32788 -379.32788 -6.3167596e-09 -1.4024661e-08 8.7596955e-09 -1.3685313e-08 -379.32788 0 334600 -379.32788 -379.32788 -1.2031038e-08 -3.2553479e-08 -1.6328804e-08 1.2789168e-08 -379.32788 0 334638 -379.32788 -379.32788 2.7566275e-09 9.1729095e-09 3.2900578e-09 -4.1930847e-09 -379.32788 0 Loop time of 2.06897 on 1 procs for 951 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 = -379.327391098 -379.327882473 -379.327882473 Force two-norm initial, final = 0.340715 1.02559e-11 Force max component initial, final = 0.272261 8.02684e-12 Final line search alpha, max atom move = 1 8.02684e-12 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8266 | 1.8266 | 1.8266 | 0.0 | 88.29 Neigh | 0.043863 | 0.043863 | 0.043863 | 0.0 | 2.12 Comm | 0.038978 | 0.038978 | 0.038978 | 0.0 | 1.88 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.01 Modify | 0.0010722 | 0.0010722 | 0.0010722 | 0.0 | 0.05 Other | | 0.1582 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5948 ave 5948 max 5948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 Neighbor list builds = 62 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334638 -379.3217 -379.3217 79.664881 3.2793287 25.833924 209.88139 -379.3217 0 334700 -379.32186 -379.32186 4.0847866 3.6924062 5.3918887 3.1700649 -379.32186 0 334800 -379.32186 -379.32186 -0.91605289 -1.966841 2.179881 -2.9611987 -379.32186 0 334900 -379.32186 -379.32186 0.13923963 0.47325608 -0.035279007 -0.02025818 -379.32186 0 335000 -379.32186 -379.32186 -0.0015709801 -0.0034861693 -0.0014063048 0.00017953382 -379.32186 0 335100 -379.32186 -379.32186 -0.0086945911 0.0096283375 -0.024954022 -0.010758089 -379.32186 0 335200 -379.32186 -379.32186 -9.7148583e-05 -0.00012835593 -0.00030165414 0.00013856432 -379.32186 0 335300 -379.32186 -379.32186 -0.00040140661 -0.00064843689 -0.00060662291 5.0839976e-05 -379.32186 0 335400 -379.32186 -379.32186 2.0758348e-08 -1.0135106e-06 -4.6180011e-07 1.5375857e-06 -379.32186 0 335500 -379.32186 -379.32186 -4.4879061e-10 -1.7025373e-08 2.2247136e-08 -6.5681351e-09 -379.32186 0 335520 -379.32186 -379.32186 -3.5989357e-09 -2.2663302e-09 -7.6627317e-09 -8.6774505e-10 -379.32186 0 Loop time of 2.07545 on 1 procs for 882 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 = -379.321696994 -379.321863167 -379.321863167 Force two-norm initial, final = 0.18641 9.91843e-12 Force max component initial, final = 0.183632 6.70523e-12 Final line search alpha, max atom move = 1 6.70523e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8389 | 1.8389 | 1.8389 | 0.0 | 88.60 Neigh | 0.026412 | 0.026412 | 0.026412 | 0.0 | 1.27 Comm | 0.052365 | 0.052365 | 0.052365 | 0.0 | 2.52 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.0010192 | 0.0010192 | 0.0010192 | 0.0 | 0.05 Other | | 0.1565 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 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 : 335520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335520 -379.34119 -379.34119 69.40005 197.04899 -43.164049 54.315205 -379.34119 0 335600 -379.34124 -379.34124 1.2585772 0.9713285 0.98874312 1.8156599 -379.34124 0 335700 -379.34125 -379.34125 -2.1803787 -2.4933535 -5.0774621 1.0296796 -379.34125 0 335800 -379.34125 -379.34125 -2.1990148 -3.6269406 -2.1371941 -0.83290984 -379.34125 0 335900 -379.34125 -379.34125 1.6673777 2.1002403 1.2087321 1.6931608 -379.34125 0 336000 -379.34125 -379.34125 0.21386565 0.27941471 0.14893631 0.21324592 -379.34125 0 336100 -379.34125 -379.34125 0.0041951614 0.0062438292 0.0035253928 0.0028162624 -379.34125 0 336138 -379.34125 -379.34125 1.3129133e-05 -7.5648927e-06 0.00017104892 -0.00012409663 -379.34125 0 Loop time of 1.53437 on 1 procs for 618 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.34118756 -379.341249505 -379.341249505 Force two-norm initial, final = 0.184022 4.09643e-07 Force max component initial, final = 0.172425 1.49691e-07 Final line search alpha, max atom move = 1 1.49691e-07 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3883 | 1.3883 | 1.3883 | 0.0 | 90.48 Neigh | 0.013975 | 0.013975 | 0.013975 | 0.0 | 0.91 Comm | 0.026149 | 0.026149 | 0.026149 | 0.0 | 1.70 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.05 Other | | 0.105 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 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 : 336138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336138 -379.3837 -379.3837 -0.084178171 283.69839 -116.44951 -167.50142 -379.3837 0 336200 -379.38412 -379.38412 -7.9636677 -14.083751 -6.1282284 -3.6790235 -379.38412 0 336300 -379.38415 -379.38415 -5.6372606 -8.9828376 -5.6600994 -2.2688446 -379.38415 0 336400 -379.38415 -379.38415 0.14527216 0.86969735 -0.56258326 0.12870239 -379.38415 0 336500 -379.38415 -379.38415 0.0011778626 0.056323589 -0.017594155 -0.035195846 -379.38415 0 336600 -379.38415 -379.38415 -0.017756898 0.019713593 -0.01008215 -0.062902137 -379.38415 0 336700 -379.38415 -379.38415 0.0013706846 -0.0012358455 0.0001547909 0.0051931084 -379.38415 0 336800 -379.38415 -379.38415 -7.6065826e-05 -8.1130177e-05 -5.5843001e-05 -9.12243e-05 -379.38415 0 336900 -379.38415 -379.38415 -4.5898227e-07 -2.9996458e-07 -6.2671149e-07 -4.5027074e-07 -379.38415 0 337000 -379.38415 -379.38415 1.8394796e-08 -1.8110806e-09 3.1168112e-08 2.5827357e-08 -379.38415 0 337024 -379.38415 -379.38415 4.2269436e-09 5.5525046e-09 1.0834978e-08 -3.706652e-09 -379.38415 0 Loop time of 1.54277 on 1 procs for 886 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.383696379 -379.384148297 -379.384148297 Force two-norm initial, final = 0.310737 1.69393e-11 Force max component initial, final = 0.248256 9.48152e-12 Final line search alpha, max atom move = 1 9.48152e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3621 | 1.3621 | 1.3621 | 0.0 | 88.29 Neigh | 0.043953 | 0.043953 | 0.043953 | 0.0 | 2.85 Comm | 0.03577 | 0.03577 | 0.03577 | 0.0 | 2.32 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00090528 | 0.00090528 | 0.00090528 | 0.0 | 0.06 Other | | 0.09986 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 Neighbor list builds = 58 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337024 -379.44839 -379.44839 -140.35354 171.71345 -155.28807 -437.48601 -379.44839 0 337100 -379.45005 -379.45005 -22.618502 -9.6888591 -42.246119 -15.920529 -379.45005 0 337200 -379.45014 -379.45014 -1.153733 1.4016993 -2.6481503 -2.2147481 -379.45014 0 337300 -379.45014 -379.45014 0.29816085 1.4618845 -0.35738519 -0.21001674 -379.45014 0 337400 -379.45014 -379.45014 -0.037622764 -0.50677318 0.23878798 0.15511691 -379.45014 0 337500 -379.45014 -379.45014 0.00056520578 0.015693964 -0.022692385 0.0086940381 -379.45014 0 337552 -379.45014 -379.45014 -8.2659205e-05 -0.0032679831 0.0026698204 0.00035018505 -379.45014 0 Loop time of 1.02012 on 1 procs for 528 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.448387406 -379.450139985 -379.450139985 Force two-norm initial, final = 0.4459 3.74403e-06 Force max component initial, final = 0.382793 2.8582e-06 Final line search alpha, max atom move = 1 2.8582e-06 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86258 | 0.86258 | 0.86258 | 0.0 | 84.56 Neigh | 0.07472 | 0.07472 | 0.07472 | 0.0 | 7.32 Comm | 0.023918 | 0.023918 | 0.023918 | 0.0 | 2.34 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.05 Other | | 0.05826 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 Neighbor list builds = 108 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337552 -379.5393 -379.5393 -277.44782 -6.5881472 -152.3159 -673.43943 -379.5393 0 337600 -379.54272 -379.54272 -61.667736 72.901456 -74.614751 -183.28991 -379.54272 0 337700 -379.54287 -379.54287 -0.79770849 -4.7714961 -1.9288252 4.3071958 -379.54287 0 337800 -379.5429 -379.5429 -1.4202925 -1.4467994 -0.8855541 -1.9285239 -379.5429 0 337900 -379.5429 -379.5429 0.030628556 -0.001677377 0.029389128 0.064173917 -379.5429 0 338000 -379.5429 -379.5429 -0.039433216 -0.04920001 -0.037950864 -0.031148772 -379.5429 0 338100 -379.5429 -379.5429 0.00067150084 -0.00082381418 0.0094900595 -0.0066517428 -379.5429 0 338200 -379.5429 -379.5429 -0.0012228169 -0.0042731001 -0.0012833789 0.0018880282 -379.5429 0 338300 -379.5429 -379.5429 -0.00010352612 -0.0001049807 -0.00010127177 -0.00010432589 -379.5429 0 338400 -379.5429 -379.5429 -5.4781567e-08 -7.4308522e-08 -6.2374533e-08 -2.7661647e-08 -379.5429 0 338487 -379.5429 -379.5429 -4.3106752e-10 -2.2153138e-09 1.4475749e-09 -5.2546369e-10 -379.5429 0 Loop time of 1.66784 on 1 procs for 935 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.539304624 -379.542903273 -379.542903273 Force two-norm initial, final = 0.624022 3.96288e-12 Force max component initial, final = 0.589069 1.9368e-12 Final line search alpha, max atom move = 1 1.9368e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4315 | 1.4315 | 1.4315 | 0.0 | 85.83 Neigh | 0.086092 | 0.086092 | 0.086092 | 0.0 | 5.16 Comm | 0.040476 | 0.040476 | 0.040476 | 0.0 | 2.43 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.01 Modify | 0.00094628 | 0.00094628 | 0.00094628 | 0.0 | 0.06 Other | | 0.1086 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35879 ave 35879 max 35879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35879 Ave neighs/atom = 309.302 Neighbor list builds = 120 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 338487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338487 -379.65799 -379.65799 -272.47413 54.097542 -119.08518 -752.43476 -379.65799 0 338500 -379.66113 -379.66113 49.810359 62.114963 76.462391 10.853723 -379.66113 0 338600 -379.66213 -379.66213 -8.0910213 -14.120121 -5.5118324 -4.6411106 -379.66213 0 338700 -379.66214 -379.66214 -1.6670572 -0.35592835 -1.1548641 -3.4903793 -379.66214 0 338800 -379.66214 -379.66214 -0.84656665 -1.094381 0.29064991 -1.7359688 -379.66214 0 338900 -379.66214 -379.66214 -0.098243875 -0.130652 -0.039014791 -0.12506484 -379.66214 0 339000 -379.66214 -379.66214 -0.00016644699 0.0012083547 0.00052722867 -0.0022349243 -379.66214 0 339100 -379.66214 -379.66214 -0.0001080389 -0.00019415086 0.00012123709 -0.00025120292 -379.66214 0 339200 -379.66214 -379.66214 7.5652353e-09 7.9625868e-07 6.7269044e-07 -1.4462534e-06 -379.66214 0 339296 -379.66214 -379.66214 -3.7065476e-10 -1.505644e-08 1.6481571e-09 1.2296318e-08 -379.66214 0 Loop time of 1.91623 on 1 procs for 809 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.657990993 -379.662143695 -379.662143695 Force two-norm initial, final = 0.691724 2.51804e-11 Force max component initial, final = 0.657862 1.31571e-11 Final line search alpha, max atom move = 1 1.31571e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7033 | 1.7033 | 1.7033 | 0.0 | 88.89 Neigh | 0.047675 | 0.047675 | 0.047675 | 0.0 | 2.49 Comm | 0.034331 | 0.034331 | 0.034331 | 0.0 | 1.79 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00087237 | 0.00087237 | 0.00087237 | 0.0 | 0.05 Other | | 0.1299 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35875 ave 35875 max 35875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35875 Ave neighs/atom = 309.267 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 : 339296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339296 -379.79626 -379.79626 -169.70597 253.60444 -62.699471 -700.02288 -379.79626 0 339300 -379.79762 -379.79762 -838.4545 -1030.6878 -61.721736 -1422.954 -379.79762 0 339400 -379.7996 -379.7996 14.477209 16.400067 -15.971717 43.003277 -379.7996 0 339500 -379.7997 -379.7997 -6.9211537 -3.6605061 -16.718262 -0.38469301 -379.7997 0 339600 -379.7997 -379.7997 -0.83865288 -0.98188037 -0.89734926 -0.636729 -379.7997 0 339700 -379.7997 -379.7997 0.24632861 0.33215376 0.098966794 0.30786527 -379.7997 0 339800 -379.7997 -379.7997 0.0024518526 -0.004662906 0.0053244684 0.0066939954 -379.7997 0 339900 -379.7997 -379.7997 -0.0021717931 -0.0014697243 -0.0025575212 -0.002488134 -379.7997 0 340000 -379.7997 -379.7997 -7.2176546e-08 -6.1607069e-06 -1.0536211e-05 1.6480388e-05 -379.7997 0 340100 -379.7997 -379.7997 2.3894269e-08 1.9443839e-08 2.4054056e-08 2.818491e-08 -379.7997 0 340165 -379.7997 -379.7997 1.0501366e-09 1.1090845e-09 -1.6839749e-09 3.7253002e-09 -379.7997 0 Loop time of 2.76343 on 1 procs for 869 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 = -379.796256662 -379.799700723 -379.799700723 Force two-norm initial, final = 0.676934 4.15263e-12 Force max component initial, final = 0.611778 3.25616e-12 Final line search alpha, max atom move = 1 3.25616e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.312 | 2.312 | 2.312 | 0.0 | 83.66 Neigh | 0.21271 | 0.21271 | 0.21271 | 0.0 | 7.70 Comm | 0.078857 | 0.078857 | 0.078857 | 0.0 | 2.85 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.01 Modify | 0.0010495 | 0.0010495 | 0.0010495 | 0.0 | 0.04 Other | | 0.1586 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 Neighbor list builds = 182 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 340165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340165 -379.94103 -379.94103 -46.541826 441.17057 4.3789404 -585.17499 -379.94103 0 340200 -379.94327 -379.94327 -7.8886516 56.37615 -91.444225 11.40212 -379.94327 0 340300 -379.94341 -379.94341 -9.0454168 -15.225787 -4.3205184 -7.5899448 -379.94341 0 340400 -379.94341 -379.94341 -1.4671032 -0.36758799 -2.4841781 -1.5495436 -379.94341 0 340500 -379.94341 -379.94341 -0.19455263 1.0441852 -0.59622233 -1.0316208 -379.94341 0 340600 -379.94341 -379.94341 -0.0014925107 0.016757241 0.0014927333 -0.022727506 -379.94341 0 340700 -379.94341 -379.94341 -0.0016498823 -0.0019547289 -0.0025613589 -0.00043355908 -379.94341 0 340800 -379.94341 -379.94341 -3.5243747e-05 -4.1723182e-05 -2.0778742e-05 -4.3229317e-05 -379.94341 0 340900 -379.94341 -379.94341 2.4665318e-07 1.5240474e-07 3.305229e-07 2.5703189e-07 -379.94341 0 341000 -379.94341 -379.94341 -6.6850254e-09 -9.997048e-09 -1.8174302e-08 8.1162741e-09 -379.94341 0 341099 -379.94341 -379.94341 -2.8854018e-09 -3.3289284e-09 6.567943e-09 -1.189522e-08 -379.94341 0 Loop time of 1.74155 on 1 procs for 934 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.941029187 -379.943414578 -379.943414578 Force two-norm initial, final = 0.65965 1.23016e-11 Force max component initial, final = 0.511271 1.03953e-11 Final line search alpha, max atom move = 1 1.03953e-11 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5302 | 1.5302 | 1.5302 | 0.0 | 87.86 Neigh | 0.049052 | 0.049052 | 0.049052 | 0.0 | 2.82 Comm | 0.041553 | 0.041553 | 0.041553 | 0.0 | 2.39 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.0010793 | 0.0010793 | 0.0010793 | 0.0 | 0.06 Other | | 0.1194 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 341099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341099 -380.0803 -380.0803 29.774559 503.11332 57.834317 -471.62396 -380.0803 0 341100 -380.08044 -380.08044 -50.346622 -41.631203 -117.16248 7.7538209 -380.08044 0 341200 -380.08179 -380.08179 6.9164764 6.8540839 9.5817612 4.313584 -380.08179 0 341300 -380.08179 -380.08179 2.2999324 0.5857108 3.0537548 3.2603317 -380.08179 0 341400 -380.08179 -380.08179 0.071201643 0.28598022 -0.24132187 0.16894658 -380.08179 0 341500 -380.08179 -380.08179 0.0067771143 0.0051817824 0.009181194 0.0059683664 -380.08179 0 341600 -380.08179 -380.08179 2.4096391e-06 0.00030317827 -0.00022164008 -7.4309278e-05 -380.08179 0 341700 -380.08179 -380.08179 2.9280841e-07 -1.1289455e-05 1.2038152e-05 1.2972875e-07 -380.08179 0 341800 -380.08179 -380.08179 -4.5355319e-08 -4.0366897e-08 -9.1785143e-08 -3.9139161e-09 -380.08179 0 341846 -380.08179 -380.08179 1.2101365e-07 1.0663522e-07 1.2492274e-07 1.3148299e-07 -380.08179 0 Loop time of 1.43642 on 1 procs for 747 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.080300276 -380.081794988 -380.081794988 Force two-norm initial, final = 0.618379 1.92137e-10 Force max component initial, final = 0.439524 1.14895e-10 Final line search alpha, max atom move = 1 1.14895e-10 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2531 | 1.2531 | 1.2531 | 0.0 | 87.24 Neigh | 0.048205 | 0.048205 | 0.048205 | 0.0 | 3.36 Comm | 0.034347 | 0.034347 | 0.034347 | 0.0 | 2.39 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.00088429 | 0.00088429 | 0.00088429 | 0.0 | 0.06 Other | | 0.09968 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 341846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341846 -380.20659 -380.20659 22.379517 395.37602 83.133814 -411.37128 -380.20659 0 341900 -380.2075 -380.2075 0.23360143 5.3768951 4.5310288 -9.2071197 -380.2075 0 342000 -380.20752 -380.20752 -4.1765291 -3.418826 -6.5580471 -2.5527143 -380.20752 0 342100 -380.20752 -380.20752 -0.73105253 -0.14001545 -1.5251619 -0.52798029 -380.20752 0 342200 -380.20752 -380.20752 -0.0036884578 -0.0031064115 -0.0045224604 -0.0034365015 -380.20752 0 342300 -380.20752 -380.20752 -5.6328278e-05 -0.00015519251 -3.0238411e-05 1.6446088e-05 -380.20752 0 342400 -380.20752 -380.20752 -7.1049503e-06 1.7502931e-05 -2.9414009e-06 -3.5876381e-05 -380.20752 0 342500 -380.20752 -380.20752 -1.5741171e-06 -1.1140516e-06 -1.8601194e-06 -1.7481803e-06 -380.20752 0 342536 -380.20752 -380.20752 -1.0600176e-08 7.0254746e-09 3.3881292e-08 -7.2707293e-08 -380.20752 0 Loop time of 1.35357 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 = -380.206589949 -380.207517212 -380.207517212 Force two-norm initial, final = 0.513653 7.91155e-11 Force max component initial, final = 0.35937 6.35314e-11 Final line search alpha, max atom move = 1 6.35314e-11 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.175 | 1.175 | 1.175 | 0.0 | 86.81 Neigh | 0.050596 | 0.050596 | 0.050596 | 0.0 | 3.74 Comm | 0.032879 | 0.032879 | 0.032879 | 0.0 | 2.43 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.0008173 | 0.0008173 | 0.0008173 | 0.0 | 0.06 Other | | 0.09406 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 342536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342536 -380.31633 -380.31633 -11.403167 259.02939 124.24801 -417.4869 -380.31633 0 342600 -380.31701 -380.31701 -3.452335 -2.0738809 -0.81626517 -7.4668589 -380.31701 0 342700 -380.31704 -380.31704 -6.5762921 -9.0158132 -4.7426679 -5.9703954 -380.31704 0 342800 -380.31704 -380.31704 -0.020390195 -1.1996485 -0.1136167 1.2520946 -380.31704 0 342900 -380.31704 -380.31704 0.014885171 0.076091346 0.041635138 -0.07307097 -380.31704 0 342901 -380.31704 -380.31704 -0.022339517 -0.016337011 -0.024124571 -0.02655697 -380.31704 0 Loop time of 0.753618 on 1 procs for 365 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.316326466 -380.31703626 -380.31703626 Force two-norm initial, final = 0.449725 3.7784e-05 Force max component initial, final = 0.364708 2.32048e-05 Final line search alpha, max atom move = 1 2.32048e-05 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63493 | 0.63493 | 0.63493 | 0.0 | 84.25 Neigh | 0.048001 | 0.048001 | 0.048001 | 0.0 | 6.37 Comm | 0.018973 | 0.018973 | 0.018973 | 0.0 | 2.52 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00044847 | 0.00044847 | 0.00044847 | 0.0 | 0.06 Other | | 0.05116 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 342901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342901 -380.4076 -380.4076 -40.790711 126.96453 184.45543 -433.79209 -380.4076 0 343000 -380.40825 -380.40825 21.977952 19.877277 32.88221 13.17437 -380.40825 0 343100 -380.40827 -380.40827 1.8640453 2.4093513 2.4533332 0.72945152 -380.40827 0 343200 -380.40827 -380.40827 -0.43116288 -0.58326693 -0.5770226 -0.13319911 -380.40827 0 343300 -380.40827 -380.40827 -0.00045830086 0.0015104685 0.00085093201 -0.0037363031 -380.40827 0 343400 -380.40827 -380.40827 -0.0004504724 -0.00054861586 -0.0019275109 0.0011247095 -380.40827 0 343500 -380.40827 -380.40827 -4.8533013e-05 -1.4052534e-05 -4.4270801e-05 -8.7275705e-05 -380.40827 0 343600 -380.40827 -380.40827 -5.1818326e-06 -4.6262913e-06 -7.5854278e-06 -3.3337786e-06 -380.40827 0 343620 -380.40827 -380.40827 -7.3258008e-08 -6.0913407e-08 -6.3253862e-08 -9.5606756e-08 -380.40827 0 Loop time of 1.45694 on 1 procs for 719 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.407602974 -380.408267759 -380.408267759 Force two-norm initial, final = 0.43208 1.23891e-10 Force max component initial, final = 0.37894 8.35354e-11 Final line search alpha, max atom move = 1 8.35354e-11 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2112 | 1.2112 | 1.2112 | 0.0 | 83.13 Neigh | 0.11108 | 0.11108 | 0.11108 | 0.0 | 7.62 Comm | 0.037146 | 0.037146 | 0.037146 | 0.0 | 2.55 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.06 Other | | 0.09644 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35990 ave 35990 max 35990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35990 Ave neighs/atom = 310.259 Neighbor list builds = 146 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 : 343620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343620 -380.47866 -380.47866 -51.005246 -6.1000442 250.21966 -397.13535 -380.47866 0 343700 -380.47922 -380.47922 -23.464648 -24.441201 -29.288616 -16.664126 -380.47922 0 343800 -380.47924 -380.47924 1.4124638 0.69411813 1.3659256 2.1773477 -380.47924 0 343900 -380.47924 -380.47924 0.023493855 0.021172325 0.0138319 0.035477341 -380.47924 0 344000 -380.47924 -380.47924 -0.0043886318 -0.0038212838 -0.0050568103 -0.0042878013 -380.47924 0 344100 -380.47924 -380.47924 -2.3804305e-06 -1.317546e-05 -3.4900274e-05 4.0934442e-05 -380.47924 0 344200 -380.47924 -380.47924 -4.1986613e-07 -8.2181389e-08 4.1120655e-08 -1.2185376e-06 -380.47924 0 344238 -380.47924 -380.47924 -1.0129088e-08 -2.2736759e-08 -6.8792024e-09 -7.7130118e-10 -380.47924 0 Loop time of 1.22723 on 1 procs for 618 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 = -380.478662677 -380.479235856 -380.479235856 Force two-norm initial, final = 0.414752 2.28808e-11 Force max component initial, final = 0.346899 1.98591e-11 Final line search alpha, max atom move = 1 1.98591e-11 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0289 | 1.0289 | 1.0289 | 0.0 | 83.84 Neigh | 0.084717 | 0.084717 | 0.084717 | 0.0 | 6.90 Comm | 0.030953 | 0.030953 | 0.030953 | 0.0 | 2.52 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.06 Other | | 0.08179 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36022 ave 36022 max 36022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36022 Ave neighs/atom = 310.534 Neighbor list builds = 106 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 : 344238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344238 -380.5275 -380.5275 -44.317809 -129.23599 306.5994 -310.31683 -380.5275 0 344300 -380.52789 -380.52789 -8.7028889 -9.7650704 -5.5247575 -10.818839 -380.52789 0 344400 -380.52789 -380.52789 -0.65531455 -0.8797093 -0.73828157 -0.34795278 -380.52789 0 344500 -380.5279 -380.5279 -1.85761 -2.0081816 -0.084810205 -3.4798383 -380.5279 0 344600 -380.5279 -380.5279 0.50910321 -2.7933884 2.0482819 2.2724162 -380.5279 0 344700 -380.5279 -380.5279 0.027618994 0.011500393 0.074037764 -0.0026811758 -380.5279 0 344800 -380.5279 -380.5279 0.00092514634 0.00023591957 0.00064092371 0.0018985957 -380.5279 0 344858 -380.5279 -380.5279 0.00018946643 0.00037041058 -6.9925607e-05 0.00026791432 -380.5279 0 Loop time of 1.20958 on 1 procs for 620 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.527500197 -380.527895804 -380.527895804 Force two-norm initial, final = 0.400687 4.91502e-07 Force max component initial, final = 0.271046 3.23546e-07 Final line search alpha, max atom move = 1 3.23546e-07 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0514 | 1.0514 | 1.0514 | 0.0 | 86.92 Neigh | 0.044458 | 0.044458 | 0.044458 | 0.0 | 3.68 Comm | 0.029029 | 0.029029 | 0.029029 | 0.0 | 2.40 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.06 Other | | 0.08381 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36034 ave 36034 max 36034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36034 Ave neighs/atom = 310.638 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 : 344858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344858 -380.55257 -380.55257 -40.809089 -256.31061 330.25677 -196.37342 -380.55257 0 344900 -380.55279 -380.55279 24.314908 24.015478 32.991524 15.937721 -380.55279 0 345000 -380.55279 -380.55279 -1.3932983 -1.5905283 -3.0478299 0.45846335 -380.55279 0 345100 -380.55279 -380.55279 0.55484808 0.58211055 0.53565809 0.5467756 -380.55279 0 345200 -380.55279 -380.55279 0.058084072 0.026584296 0.0906018 0.05706612 -380.55279 0 345269 -380.55279 -380.55279 6.4832081e-05 0.0013021783 0.0010426307 -0.0021503127 -380.55279 0 Loop time of 0.785541 on 1 procs for 411 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.552566996 -380.552794612 -380.552794612 Force two-norm initial, final = 0.405216 2.38261e-06 Force max component initial, final = 0.288448 1.87824e-06 Final line search alpha, max atom move = 1 1.87824e-06 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68854 | 0.68854 | 0.68854 | 0.0 | 87.65 Neigh | 0.023416 | 0.023416 | 0.023416 | 0.0 | 2.98 Comm | 0.018552 | 0.018552 | 0.018552 | 0.0 | 2.36 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.06 Other | | 0.05446 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36050 ave 36050 max 36050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36050 Ave neighs/atom = 310.776 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 : 345269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345269 -380.5534 -380.5534 -57.545487 -376.75284 294.42122 -90.304835 -380.5534 0 345300 -380.55354 -380.55354 13.899585 13.603834 14.569348 13.525572 -380.55354 0 345400 -380.55355 -380.55355 -1.1491212 -2.8570238 -1.4193549 0.82901516 -380.55355 0 345500 -380.55355 -380.55355 -0.86494965 0.13213658 -1.0924602 -1.6345254 -380.55355 0 345600 -380.55355 -380.55355 -0.61845643 -1.2612353 0.053753634 -0.64788761 -380.55355 0 345700 -380.55355 -380.55355 -0.102633 -0.11616399 -0.10560171 -0.086133299 -380.55355 0 345800 -380.55355 -380.55355 -0.063855276 0.14315531 -0.19970352 -0.13501761 -380.55355 0 345900 -380.55355 -380.55355 -0.15766717 -0.31968047 -0.085875144 -0.067445912 -380.55355 0 346000 -380.55355 -380.55355 0.0016033951 0.0019734905 0.0024695914 0.00036710319 -380.55355 0 346100 -380.55355 -380.55355 -4.6032658e-06 -1.6511672e-05 6.1917147e-06 -3.48984e-06 -380.55355 0 346200 -380.55355 -380.55355 -1.3728099e-09 -2.6759088e-09 -4.7421299e-09 3.2996091e-09 -380.55355 0 346262 -380.55355 -380.55355 5.1000456e-09 1.4979773e-08 -1.8625086e-09 2.1828729e-09 -380.55355 0 Loop time of 1.83944 on 1 procs for 993 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.553402495 -380.553546183 -380.553546183 Force two-norm initial, final = 0.426024 1.33915e-11 Force max component initial, final = 0.329045 1.30857e-11 Final line search alpha, max atom move = 1 1.30857e-11 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.659 | 1.659 | 1.659 | 0.0 | 90.19 Neigh | 0.0073838 | 0.0073838 | 0.0073838 | 0.0 | 0.40 Comm | 0.041319 | 0.041319 | 0.041319 | 0.0 | 2.25 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.01 Modify | 0.0011501 | 0.0011501 | 0.0011501 | 0.0 | 0.06 Other | | 0.1304 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5920 ave 5920 max 5920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36022 ave 36022 max 36022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36022 Ave neighs/atom = 310.534 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 346262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346262 -380.53105 -380.53105 -73.818693 -453.82806 228.81802 3.553956 -380.53105 0 346300 -380.53116 -380.53116 0.3354509 -5.3506233 2.5840459 3.7729301 -380.53116 0 346400 -380.53116 -380.53116 -0.097820883 1.459295 -0.80933118 -0.94342649 -380.53116 0 346500 -380.53116 -380.53116 0.0014223424 0.0011474846 0.0054849241 -0.0023653814 -380.53116 0 346600 -380.53116 -380.53116 4.5924349e-05 -2.4323567e-05 3.3965873e-05 0.00012813074 -380.53116 0 346700 -380.53116 -380.53116 1.3487652e-08 1.4413241e-08 -6.4002279e-09 3.2449943e-08 -380.53116 0 346800 -380.53116 -380.53116 -7.6992951e-09 -1.0741854e-08 -1.0462172e-08 -1.8938597e-09 -380.53116 0 346869 -380.53116 -380.53116 -2.0345581e-11 -2.3976811e-09 -1.7694508e-09 4.1060952e-09 -380.53116 0 Loop time of 1.14416 on 1 procs for 607 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.531048945 -380.531164641 -380.531164641 Force two-norm initial, final = 0.444587 4.73021e-12 Force max component initial, final = 0.396341 3.58568e-12 Final line search alpha, max atom move = 1 3.58568e-12 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0325 | 1.0325 | 1.0325 | 0.0 | 90.24 Neigh | 0.0038331 | 0.0038331 | 0.0038331 | 0.0 | 0.34 Comm | 0.025587 | 0.025587 | 0.025587 | 0.0 | 2.24 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.01 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.06 Other | | 0.08142 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36026 ave 36026 max 36026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36026 Ave neighs/atom = 310.569 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 : 346869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346869 -380.47168 -380.47168 163.37763 144.79421 -111.70115 457.03983 -380.47168 0 346900 -380.47229 -380.47229 -71.791158 -63.667179 -58.518355 -93.18794 -380.47229 0 347000 -380.47235 -380.47235 4.2406292 11.281293 2.8457523 -1.4051581 -380.47235 0 347100 -380.47235 -380.47235 -0.73043377 -0.088178719 -1.6086225 -0.49450013 -380.47235 0 347200 -380.47235 -380.47235 0.047170047 -0.64260223 0.67853427 0.1055781 -380.47235 0 347300 -380.47235 -380.47235 0.023253513 0.016150464 0.022085175 0.031524899 -380.47235 0 347400 -380.47235 -380.47235 0.032940581 0.042584399 -0.0040427205 0.060280063 -380.47235 0 347500 -380.47235 -380.47235 0.00069974292 0.00024576733 0.00099456187 0.00085889957 -380.47235 0 347600 -380.47235 -380.47235 -0.00012512828 -0.0001206906 -0.00012856618 -0.00012612806 -380.47235 0 347700 -380.47235 -380.47235 1.1527316e-06 1.24033e-06 1.2203792e-06 9.9748552e-07 -380.47235 0 347771 -380.47235 -380.47235 -5.7230347e-08 -5.2042763e-08 -6.1419192e-08 -5.8229086e-08 -380.47235 0 Loop time of 1.71978 on 1 procs for 902 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.471683691 -380.472353315 -380.472353315 Force two-norm initial, final = 0.437386 8.71966e-11 Force max component initial, final = 0.399125 5.36499e-11 Final line search alpha, max atom move = 1 5.36499e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5117 | 1.5117 | 1.5117 | 0.0 | 87.90 Neigh | 0.046995 | 0.046995 | 0.046995 | 0.0 | 2.73 Comm | 0.040442 | 0.040442 | 0.040442 | 0.0 | 2.35 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.01 Modify | 0.0010884 | 0.0010884 | 0.0010884 | 0.0 | 0.06 Other | | 0.1193 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35990 ave 35990 max 35990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35990 Ave neighs/atom = 310.259 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 : 347771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347771 -380.41955 -380.41955 -32.774106 -427.5575 169.90816 159.32702 -380.41955 0 347800 -380.41966 -380.41966 7.0042904 8.6714829 7.1988394 5.1425488 -380.41966 0 347900 -380.41967 -380.41967 1.6104814 3.4093371 0.5434404 0.87866659 -380.41967 0 348000 -380.41967 -380.41967 -0.8739034 -0.94644062 -1.7261144 0.050844857 -380.41967 0 348100 -380.41967 -380.41967 -1.3340137 -1.2817548 -1.3479924 -1.3722937 -380.41967 0 348200 -380.41967 -380.41967 0.088251683 0.036955018 0.035526607 0.19227343 -380.41967 0 348300 -380.41967 -380.41967 0.0072469634 0.060056089 0.025126473 -0.063441672 -380.41967 0 348400 -380.41967 -380.41967 -0.00029134768 -0.00035252367 -0.0003314433 -0.00019007607 -380.41967 0 348500 -380.41967 -380.41967 5.9020372e-05 5.7923995e-05 5.8929215e-05 6.0207905e-05 -380.41967 0 348600 -380.41967 -380.41967 1.2839414e-09 3.5576932e-08 -1.0167256e-08 -2.1557852e-08 -380.41967 0 348623 -380.41967 -380.41967 7.3304551e-09 2.0870792e-08 -5.976356e-09 7.0969293e-09 -380.41967 0 Loop time of 1.57498 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 = -380.419547497 -380.419666524 -380.419666524 Force two-norm initial, final = 0.42559 2.04872e-11 Force max component initial, final = 0.37342 1.82331e-11 Final line search alpha, max atom move = 1 1.82331e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4171 | 1.4171 | 1.4171 | 0.0 | 89.97 Neigh | 0.0092137 | 0.0092137 | 0.0092137 | 0.0 | 0.59 Comm | 0.036282 | 0.036282 | 0.036282 | 0.0 | 2.30 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.0009675 | 0.0009675 | 0.0009675 | 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: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35994 ave 35994 max 35994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35994 Ave neighs/atom = 310.293 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 : 348623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348623 -380.34974 -380.34974 17.151312 -397.01536 129.80284 318.66646 -380.34974 0 348700 -380.35005 -380.35005 -25.644458 -28.208731 -15.904856 -32.819787 -380.35005 0 348800 -380.35006 -380.35006 0.52497802 0.56964653 0.73125464 0.27403291 -380.35006 0 348900 -380.35006 -380.35006 0.033377142 -0.11012299 -0.32858615 0.53884057 -380.35006 0 349000 -380.35006 -380.35006 -0.00044402033 -0.00054916475 -0.00066757267 -0.00011532357 -380.35006 0 349100 -380.35006 -380.35006 -9.1250449e-06 -3.2081742e-05 -5.0393083e-05 5.509969e-05 -380.35006 0 349200 -380.35006 -380.35006 -8.548892e-08 -9.5647257e-08 -2.0886968e-07 4.8050173e-08 -380.35006 0 349300 -380.35006 -380.35006 -5.2776571e-10 -1.3349092e-09 1.4561137e-10 -3.9399931e-10 -380.35006 0 349351 -380.35006 -380.35006 -6.536087e-09 -7.4281331e-09 2.1912841e-09 -1.4371412e-08 -380.35006 0 Loop time of 1.42136 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 = -380.349742577 -380.350059578 -380.350059578 Force two-norm initial, final = 0.46111 1.43587e-11 Force max component initial, final = 0.346736 1.25493e-11 Final line search alpha, max atom move = 1 1.25493e-11 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2066 | 1.2066 | 1.2066 | 0.0 | 84.89 Neigh | 0.082914 | 0.082914 | 0.082914 | 0.0 | 5.83 Comm | 0.035758 | 0.035758 | 0.035758 | 0.0 | 2.52 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 0.06 Other | | 0.09504 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35982 ave 35982 max 35982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35982 Ave neighs/atom = 310.19 Neighbor list builds = 102 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349351 -380.26915 -380.26915 69.438443 -368.06023 99.501294 476.87426 -380.26915 0 349400 -380.26991 -380.26991 -55.771157 -83.488071 -45.139274 -38.686126 -380.26991 0 349500 -380.26994 -380.26994 -0.78761961 -1.5970108 3.2871094 -4.0529575 -380.26994 0 349600 -380.26994 -380.26994 -0.094200409 0.35456669 -0.28414461 -0.35302331 -380.26994 0 349700 -380.26994 -380.26994 0.011458535 0.0085817892 0.017318019 0.0084757981 -380.26994 0 349800 -380.26994 -380.26994 4.377569e-07 1.6470102e-05 -1.9671521e-06 -1.3189679e-05 -380.26994 0 349900 -380.26994 -380.26994 1.2819674e-08 1.41159e-08 1.3291101e-08 1.1052021e-08 -380.26994 0 349935 -380.26994 -380.26994 -3.3397797e-09 -5.9612948e-09 -3.2631774e-09 -7.94867e-10 -380.26994 0 Loop time of 1.11288 on 1 procs for 584 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.269153881 -380.269944393 -380.269944393 Force two-norm initial, final = 0.540104 6.6047e-12 Force max component initial, final = 0.416485 5.20799e-12 Final line search alpha, max atom move = 1 5.20799e-12 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94466 | 0.94466 | 0.94466 | 0.0 | 84.88 Neigh | 0.067082 | 0.067082 | 0.067082 | 0.0 | 6.03 Comm | 0.027573 | 0.027573 | 0.027573 | 0.0 | 2.48 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.01 Modify | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.06 Other | | 0.07277 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35982 ave 35982 max 35982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35982 Ave neighs/atom = 310.19 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 : 349935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349935 -380.18686 -380.18686 131.71295 -260.89945 95.917627 560.12068 -380.18686 0 350000 -380.18805 -380.18805 32.369116 19.244395 0.53081709 77.332134 -380.18805 0 350100 -380.18808 -380.18808 0.81179721 1.3602214 1.28837 -0.21319978 -380.18808 0 350200 -380.18808 -380.18808 0.056529675 0.051333493 0.075938192 0.042317341 -380.18808 0 350282 -380.18808 -380.18808 -0.0053889131 -0.0064701982 -0.0039327796 -0.0057637613 -380.18808 0 Loop time of 0.716169 on 1 procs for 347 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.186860386 -380.18807987 -380.18807987 Force two-norm initial, final = 0.557703 1.02325e-05 Force max component initial, final = 0.489213 5.6527e-06 Final line search alpha, max atom move = 1 5.6527e-06 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57628 | 0.57628 | 0.57628 | 0.0 | 80.47 Neigh | 0.075364 | 0.075364 | 0.075364 | 0.0 | 10.52 Comm | 0.0189 | 0.0189 | 0.0189 | 0.0 | 2.64 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.06 Other | | 0.04515 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35954 ave 35954 max 35954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35954 Ave neighs/atom = 309.948 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 : 350282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350282 -380.1125 -380.1125 142.21298 -190.37884 97.863199 519.15458 -380.1125 0 350300 -380.11354 -380.11354 -5.681547 -51.178296 25.03993 9.0937246 -380.11354 0 350400 -380.11365 -380.11365 1.76599 -3.4995211 6.1129664 2.6845246 -380.11365 0 350500 -380.11365 -380.11365 4.2002402 3.7443898 3.471253 5.3850777 -380.11365 0 350600 -380.11365 -380.11365 0.61906957 0.57623361 0.32558111 0.95539399 -380.11365 0 350700 -380.11365 -380.11365 -0.07005091 -0.10635636 0.27977835 -0.38357472 -380.11365 0 350794 -380.11365 -380.11365 0.0069049924 0.019021744 0.00036383257 0.0013294 -380.11365 0 Loop time of 1.04132 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 = -380.112501995 -380.113653565 -380.113653565 Force two-norm initial, final = 0.503268 1.68196e-05 Force max component initial, final = 0.453479 1.66193e-05 Final line search alpha, max atom move = 1 1.66193e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89309 | 0.89309 | 0.89309 | 0.0 | 85.77 Neigh | 0.051732 | 0.051732 | 0.051732 | 0.0 | 4.97 Comm | 0.025019 | 0.025019 | 0.025019 | 0.0 | 2.40 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.01 Modify | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.06 Other | | 0.07072 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35978 ave 35978 max 35978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35978 Ave neighs/atom = 310.155 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 : 350794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350794 -380.05117 -380.05117 41.33083 -302.73084 77.615963 349.10737 -380.05117 0 350800 -380.0516 -380.0516 6.8706646 32.279847 -15.34344 3.6755871 -380.0516 0 350900 -380.05176 -380.05176 1.1538691 3.3741199 3.055777 -2.9682895 -380.05176 0 351000 -380.05176 -380.05176 0.2019582 0.50070998 0.25832106 -0.15315645 -380.05176 0 351100 -380.05176 -380.05176 0.0015866111 0.0009842794 0.0013028671 0.0024726868 -380.05176 0 351200 -380.05176 -380.05176 -0.00092556992 0.0073925625 -0.0081360127 -0.0020332596 -380.05176 0 351300 -380.05176 -380.05176 -6.6078626e-07 -1.4365341e-06 -9.0256684e-07 3.567422e-07 -380.05176 0 351386 -380.05176 -380.05176 -2.6941877e-09 -5.0383264e-09 -3.3338342e-09 2.8959733e-10 -380.05176 0 Loop time of 1.09689 on 1 procs for 592 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 = -380.051170721 -380.051762263 -380.051762263 Force two-norm initial, final = 0.417171 6.87212e-12 Force max component initial, final = 0.304977 4.40238e-12 Final line search alpha, max atom move = 1 4.40238e-12 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97538 | 0.97538 | 0.97538 | 0.0 | 88.92 Neigh | 0.021085 | 0.021085 | 0.021085 | 0.0 | 1.92 Comm | 0.024981 | 0.024981 | 0.024981 | 0.0 | 2.28 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.01 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.06 Other | | 0.07465 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 351386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351386 -380.00501 -380.00501 -31.994483 -323.54094 43.71657 183.84092 -380.00501 0 351400 -380.00518 -380.00518 -5.211789 0.67693038 -12.755105 -3.5571925 -380.00518 0 351500 -380.00521 -380.00521 1.1041588 2.3087277 0.3526507 0.65109814 -380.00521 0 351600 -380.00521 -380.00521 -0.061154474 -0.16738327 0.011422191 -0.027502343 -380.00521 0 351700 -380.00521 -380.00521 -0.0044829515 0.0078341205 -0.010952026 -0.010330949 -380.00521 0 351800 -380.00521 -380.00521 -1.9645367e-05 -0.00042627147 0.00061037254 -0.00024303717 -380.00521 0 351886 -380.00521 -380.00521 -9.4606208e-09 -5.1349408e-10 -1.4710896e-09 -2.6397279e-08 -380.00521 0 Loop time of 0.876486 on 1 procs for 500 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.005010553 -380.005211473 -380.005211473 Force two-norm initial, final = 0.330411 4.51738e-11 Force max component initial, final = 0.282653 2.30583e-11 Final line search alpha, max atom move = 1 2.30583e-11 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77812 | 0.77812 | 0.77812 | 0.0 | 88.78 Neigh | 0.019264 | 0.019264 | 0.019264 | 0.0 | 2.20 Comm | 0.020021 | 0.020021 | 0.020021 | 0.0 | 2.28 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.06 Other | | 0.05843 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 351886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351886 -379.97823 -379.97823 -38.164072 -184.77349 5.3947613 64.886517 -379.97823 0 351900 -379.97826 -379.97826 -0.043642364 0.27613363 1.4994222 -1.906483 -379.97826 0 352000 -379.97827 -379.97827 1.7787806 2.3228205 0.38547538 2.6280459 -379.97827 0 352100 -379.97827 -379.97827 1.178588 1.9099156 0.106459 1.5193895 -379.97827 0 352200 -379.97827 -379.97827 0.78036244 0.48877578 1.1153291 0.73698246 -379.97827 0 352300 -379.97827 -379.97827 -0.18411852 -0.56207137 0.42690436 -0.41718856 -379.97827 0 352400 -379.97827 -379.97827 0.0044507312 0.0015599766 -0.0058166394 0.017608856 -379.97827 0 352500 -379.97827 -379.97827 -0.00020985683 9.5341027e-07 0.00040884535 -0.0010393692 -379.97827 0 352600 -379.97827 -379.97827 2.9589797e-06 6.1336859e-06 -6.0266159e-07 3.3459148e-06 -379.97827 0 352700 -379.97827 -379.97827 5.353336e-09 -6.663839e-09 6.4006914e-09 1.6323156e-08 -379.97827 0 352798 -379.97827 -379.97827 2.1750784e-09 2.0705535e-09 1.3601385e-09 3.0945431e-09 -379.97827 0 Loop time of 1.55285 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 = -379.978232164 -379.978266679 -379.978266679 Force two-norm initial, final = 0.172015 4.0483e-12 Force max component initial, final = 0.16142 2.70323e-12 Final line search alpha, max atom move = 1 2.70323e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4088 | 1.4088 | 1.4088 | 0.0 | 90.72 Neigh | 0.0037947 | 0.0037947 | 0.0037947 | 0.0 | 0.24 Comm | 0.03436 | 0.03436 | 0.03436 | 0.0 | 2.21 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.01 Modify | 0.00093961 | 0.00093961 | 0.00093961 | 0.0 | 0.06 Other | | 0.1048 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 352798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352798 -379.97412 -379.97412 -19.802731 10.322085 -31.607658 -38.12262 -379.97412 0 352800 -379.97412 -379.97412 -4.0362537 -13.359603 -3.2494671 4.5003086 -379.97412 0 352900 -379.97414 -379.97414 4.0948503 4.6732232 6.5726938 1.038634 -379.97414 0 353000 -379.97414 -379.97414 0.31578576 0.25733881 0.33458939 0.35542908 -379.97414 0 353100 -379.97414 -379.97414 0.0015078428 -0.00043254062 0.0015990611 0.003357008 -379.97414 0 353200 -379.97414 -379.97414 -1.5468124e-05 -0.00010591707 2.4735142e-05 3.4777559e-05 -379.97414 0 353300 -379.97414 -379.97414 5.650618e-08 7.0949545e-08 1.7997233e-07 -8.1403339e-08 -379.97414 0 353400 -379.97414 -379.97414 3.7109351e-08 3.3178382e-08 3.6514185e-08 4.1635486e-08 -379.97414 0 353404 -379.97414 -379.97414 6.1705996e-09 -8.0255687e-10 -5.2268183e-09 2.4541174e-08 -379.97414 0 Loop time of 1.03505 on 1 procs for 606 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 = -379.974124134 -379.974141666 -379.974141666 Force two-norm initial, final = 0.0463901 2.26751e-11 Force max component initial, final = 0.0333035 2.14389e-11 Final line search alpha, max atom move = 1 2.14389e-11 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93472 | 0.93472 | 0.93472 | 0.0 | 90.31 Neigh | 0.0076256 | 0.0076256 | 0.0076256 | 0.0 | 0.74 Comm | 0.022924 | 0.022924 | 0.022924 | 0.0 | 2.21 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00065136 | 0.00065136 | 0.00065136 | 0.0 | 0.06 Other | | 0.06897 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 353404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353404 -379.99314 -379.99314 -12.821019 175.24088 -66.47923 -147.22471 -379.99314 0 353500 -379.9933 -379.9933 3.3283887 2.2300478 1.5463388 6.2087794 -379.9933 0 353600 -379.9933 -379.9933 -1.2601824 -1.756386 -1.3601788 -0.66398237 -379.9933 0 353700 -379.99331 -379.99331 0.048256124 0.044119392 0.076226323 0.024422657 -379.99331 0 353800 -379.99331 -379.99331 -0.0010639447 -0.0020503489 -0.0020864001 0.00094491505 -379.99331 0 353824 -379.99331 -379.99331 0.0015522497 1.8726472e-05 -0.0055127398 0.010150763 -379.99331 0 Loop time of 0.776075 on 1 procs for 420 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.99314356 -379.993305093 -379.993305093 Force two-norm initial, final = 0.212065 1.10114e-05 Force max component initial, final = 0.153086 8.86796e-06 Final line search alpha, max atom move = 1 8.86796e-06 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68896 | 0.68896 | 0.68896 | 0.0 | 88.78 Neigh | 0.01764 | 0.01764 | 0.01764 | 0.0 | 2.27 Comm | 0.017797 | 0.017797 | 0.017797 | 0.0 | 2.29 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00048995 | 0.00048995 | 0.00048995 | 0.0 | 0.06 Other | | 0.05109 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 353824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353824 -380.0337 -380.0337 -54.985769 208.74024 -92.952542 -280.745 -380.0337 0 353900 -380.03423 -380.03423 -6.6425321 1.1364978 -7.8011177 -13.262976 -380.03423 0 354000 -380.03424 -380.03424 0.42404121 0.70253713 0.35867054 0.21091596 -380.03424 0 354100 -380.03424 -380.03424 -0.016511787 0.051445453 -0.13183507 0.03085426 -380.03424 0 354200 -380.03424 -380.03424 -0.0046767198 -0.002817277 -0.006587956 -0.0046249266 -380.03424 0 354300 -380.03424 -380.03424 -6.4928021e-06 -2.8001014e-05 1.7234489e-05 -8.7118812e-06 -380.03424 0 354380 -380.03424 -380.03424 -6.962446e-09 2.8987996e-08 -2.8894148e-09 -4.6985919e-08 -380.03424 0 Loop time of 1.06875 on 1 procs for 556 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.033700332 -380.034241704 -380.034241704 Force two-norm initial, final = 0.324357 4.92906e-11 Force max component initial, final = 0.245243 4.10479e-11 Final line search alpha, max atom move = 1 4.10479e-11 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92838 | 0.92838 | 0.92838 | 0.0 | 86.87 Neigh | 0.033035 | 0.033035 | 0.033035 | 0.0 | 3.09 Comm | 0.039784 | 0.039784 | 0.039784 | 0.0 | 3.72 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.06 Other | | 0.0668 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 354380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354380 -380.09445 -380.09445 -130.48534 132.21834 -107.23422 -416.44016 -380.09445 0 354400 -380.0954 -380.0954 -53.658569 -17.013764 -124.67824 -19.283704 -380.0954 0 354500 -380.09557 -380.09557 6.7800497 10.060536 6.7446779 3.5349348 -380.09557 0 354600 -380.09557 -380.09557 -3.8132794 -6.9297699 -3.9796554 -0.53041289 -380.09557 0 354700 -380.09557 -380.09557 -0.67219086 -0.70647415 -0.65125045 -0.65884797 -380.09557 0 354800 -380.09557 -380.09557 0.015558971 0.056910588 -0.013870863 0.0036371873 -380.09557 0 354900 -380.09557 -380.09557 0.0016020136 0.0012527348 0.0019608135 0.0015924923 -380.09557 0 355000 -380.09557 -380.09557 0.0014736892 -0.00048896698 0.0068602207 -0.0019501861 -380.09557 0 355100 -380.09557 -380.09557 -2.00459e-06 -2.5471516e-06 -1.5940361e-06 -1.8725823e-06 -380.09557 0 355200 -380.09557 -380.09557 2.9151521e-08 1.1975136e-08 3.6640916e-08 3.8838511e-08 -380.09557 0 355247 -380.09557 -380.09557 4.1388094e-10 5.0232348e-10 2.4679717e-09 -1.7286523e-09 -380.09557 0 Loop time of 2.09964 on 1 procs for 867 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 = -380.094454912 -380.095568444 -380.095568444 Force two-norm initial, final = 0.406231 3.5107e-12 Force max component initial, final = 0.363746 2.15531e-12 Final line search alpha, max atom move = 1 2.15531e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8419 | 1.8419 | 1.8419 | 0.0 | 87.72 Neigh | 0.042743 | 0.042743 | 0.042743 | 0.0 | 2.04 Comm | 0.049736 | 0.049736 | 0.049736 | 0.0 | 2.37 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.00097108 | 0.00097108 | 0.00097108 | 0.0 | 0.05 Other | | 0.1641 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 355247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355247 -380.17124 -380.17124 -100.19197 238.75961 -106.55115 -432.78438 -380.17124 0 355300 -380.17232 -380.17232 -2.9218847 30.204008 -34.553259 -4.416403 -380.17232 0 355400 -380.17237 -380.17237 -0.72215355 -0.89617476 -0.56557263 -0.70471327 -380.17237 0 355500 -380.17237 -380.17237 -0.56919206 -0.48138146 -0.66698969 -0.55920502 -380.17237 0 355600 -380.17237 -380.17237 -0.00065089247 -0.022959666 0.024474705 -0.0034677159 -380.17237 0 355700 -380.17237 -380.17237 -0.00023312071 -0.0002288613 -0.0002640636 -0.00020643723 -380.17237 0 355728 -380.17237 -380.17237 -0.00011204662 -0.00026563522 -0.00010087012 3.0365497e-05 -380.17237 0 Loop time of 1.66252 on 1 procs for 481 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 = -380.17123535 -380.172367395 -380.172367395 Force two-norm initial, final = 0.453686 2.54897e-07 Force max component initial, final = 0.377958 2.31911e-07 Final line search alpha, max atom move = 1 2.31911e-07 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4638 | 1.4638 | 1.4638 | 0.0 | 88.05 Neigh | 0.099103 | 0.099103 | 0.099103 | 0.0 | 5.96 Comm | 0.038088 | 0.038088 | 0.038088 | 0.0 | 2.29 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.01 Modify | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.04 Other | | 0.06082 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 355728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355728 -380.2535 -380.2535 -7.7052235 412.38935 -112.66791 -322.83711 -380.2535 0 355800 -380.2541 -380.2541 3.7123276 -10.572997 11.697026 10.012953 -380.2541 0 355900 -380.25412 -380.25412 3.3170123 13.448084 8.8351837 -12.332231 -380.25412 0 356000 -380.25413 -380.25413 -3.908302 -2.9162977 -3.8043527 -5.0042556 -380.25413 0 356100 -380.25413 -380.25413 0.011751793 0.079130586 0.038084348 -0.081959554 -380.25413 0 356200 -380.25413 -380.25413 0.00041448524 -0.00029018623 0.0011548242 0.00037881769 -380.25413 0 356300 -380.25413 -380.25413 2.8283068e-05 -7.1406331e-05 7.5080928e-05 8.1174607e-05 -380.25413 0 356400 -380.25413 -380.25413 1.1256904e-06 -1.9442437e-06 3.0918325e-06 2.2294825e-06 -380.25413 0 356500 -380.25413 -380.25413 -6.8984846e-08 1.1620906e-08 -1.1660135e-07 -1.019741e-07 -380.25413 0 356536 -380.25413 -380.25413 -2.0234206e-11 -1.9864117e-09 -9.2791029e-10 2.8536194e-09 -380.25413 0 Loop time of 2.25581 on 1 procs for 808 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 = -380.253504753 -380.254127521 -380.254127521 Force two-norm initial, final = 0.473925 4.88104e-12 Force max component initial, final = 0.360096 2.49219e-12 Final line search alpha, max atom move = 1 2.49219e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9734 | 1.9734 | 1.9734 | 0.0 | 87.48 Neigh | 0.15282 | 0.15282 | 0.15282 | 0.0 | 6.77 Comm | 0.034156 | 0.034156 | 0.034156 | 0.0 | 1.51 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00092101 | 0.00092101 | 0.00092101 | 0.0 | 0.04 Other | | 0.09429 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 Neighbor list builds = 81 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 : 356536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356536 -380.32981 -380.32981 63.501415 487.35016 -145.18864 -151.65727 -380.32981 0 356600 -380.33 -380.33 2.7689422 2.7797865 3.7537755 1.7732645 -380.33 0 356700 -380.33 -380.33 -1.0635734 -1.4434932 1.2405309 -2.987758 -380.33 0 356800 -380.33 -380.33 0.0064243378 -0.029456411 0.0045081421 0.044221282 -380.33 0 356826 -380.33 -380.33 -0.020506571 -0.063027981 -0.083742348 0.085250617 -380.33 0 Loop time of 1.07311 on 1 procs for 290 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 = -380.329806352 -380.329999646 -380.329999646 Force two-norm initial, final = 0.464552 0.000118511 Force max component initial, final = 0.425532 7.44482e-05 Final line search alpha, max atom move = 1 7.44482e-05 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89817 | 0.89817 | 0.89817 | 0.0 | 83.70 Neigh | 0.022255 | 0.022255 | 0.022255 | 0.0 | 2.07 Comm | 0.028049 | 0.028049 | 0.028049 | 0.0 | 2.61 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.00033736 | 0.00033736 | 0.00033736 | 0.0 | 0.03 Other | | 0.1242 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 356826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356826 -380.39146 -380.39146 118.11128 534.26705 -181.11239 1.1791655 -380.39146 0 356900 -380.39156 -380.39156 -0.39602287 -0.52587984 -0.42250426 -0.23968451 -380.39156 0 357000 -380.39157 -380.39157 -0.0092668679 0.05176361 0.14134772 -0.22091194 -380.39157 0 357100 -380.39157 -380.39157 -0.024881917 -0.024446461 -0.015225669 -0.034973622 -380.39157 0 357200 -380.39157 -380.39157 -5.2340952e-05 -0.00026359533 0.00015582162 -4.924914e-05 -380.39157 0 357300 -380.39157 -380.39157 5.1137831e-08 2.1343701e-06 -4.0028597e-06 2.0219031e-06 -380.39157 0 357400 -380.39157 -380.39157 2.9849813e-09 1.2662718e-08 5.0773027e-09 -8.7850765e-09 -380.39157 0 357404 -380.39157 -380.39157 7.5555833e-09 2.0057436e-08 -2.6862431e-09 5.2955566e-09 -380.39157 0 Loop time of 1.64848 on 1 procs for 578 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 = -380.39145808 -380.391565417 -380.391565417 Force two-norm initial, final = 0.49274 2.20585e-11 Force max component initial, final = 0.466512 1.75093e-11 Final line search alpha, max atom move = 1 1.75093e-11 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4807 | 1.4807 | 1.4807 | 0.0 | 89.82 Neigh | 0.015384 | 0.015384 | 0.015384 | 0.0 | 0.93 Comm | 0.054357 | 0.054357 | 0.054357 | 0.0 | 3.30 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.04 Other | | 0.09721 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 357404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357404 -380.43303 -380.43303 121.52959 508.00523 -235.91951 92.503054 -380.43303 0 357500 -380.43317 -380.43317 1.4024089 2.0490247 1.2931137 0.86508845 -380.43317 0 357600 -380.43317 -380.43317 0.81121837 0.77768815 1.0780289 0.57793803 -380.43317 0 357700 -380.43317 -380.43317 -0.60210176 -0.40108225 -0.40101912 -1.0042039 -380.43317 0 357800 -380.43317 -380.43317 0.046045022 0.029696389 -0.25712351 0.36556219 -380.43317 0 357900 -380.43317 -380.43317 -0.0097774037 -0.011513426 -0.00064201213 -0.017176773 -380.43317 0 358000 -380.43317 -380.43317 -0.00143315 -0.0029465875 0.0036291115 -0.004981974 -380.43317 0 358100 -380.43317 -380.43317 -0.00054496106 0.00036195617 -0.0015091331 -0.00048770621 -380.43317 0 358200 -380.43317 -380.43317 1.9569597e-07 1.0048541e-07 3.0295031e-07 1.8365219e-07 -380.43317 0 358294 -380.43317 -380.43317 4.3029438e-09 7.6862477e-11 1.0812668e-10 1.2723842e-08 -380.43317 0 Loop time of 2.1076 on 1 procs for 890 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 = -380.433026248 -380.433170551 -380.433170551 Force two-norm initial, final = 0.496353 1.13155e-11 Force max component initial, final = 0.443616 1.1112e-11 Final line search alpha, max atom move = 1 1.1112e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9375 | 1.9375 | 1.9375 | 0.0 | 91.93 Neigh | 0.017196 | 0.017196 | 0.017196 | 0.0 | 0.82 Comm | 0.034579 | 0.034579 | 0.034579 | 0.0 | 1.64 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.01 Modify | 0.00096965 | 0.00096965 | 0.00096965 | 0.0 | 0.05 Other | | 0.1171 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35962 ave 35962 max 35962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35962 Ave neighs/atom = 310.017 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 : 358294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358294 -380.45156 -380.45156 80.255606 404.18185 -290.93088 127.51585 -380.45156 0 358300 -380.45168 -380.45168 -102.44803 -74.494499 -85.107214 -147.74238 -380.45168 0 358400 -380.45171 -380.45171 0.11891112 -2.6320299 -2.2048025 5.1935658 -380.45171 0 358500 -380.45171 -380.45171 0.20157534 -0.51820448 1.7735572 -0.65062675 -380.45171 0 358600 -380.45171 -380.45171 -1.2845956 -1.7269917 -0.59811303 -1.528682 -380.45171 0 358700 -380.45171 -380.45171 -0.0046890998 0.072204146 0.12884606 -0.2151175 -380.45171 0 358800 -380.45171 -380.45171 0.0046859393 0.0019694364 0.0074938347 0.0045945468 -380.45171 0 358900 -380.45171 -380.45171 5.3365817e-05 -0.00054039651 0.00029154118 0.00040895278 -380.45171 0 359000 -380.45171 -380.45171 3.9006626e-05 4.0390066e-05 3.6777508e-05 3.9852303e-05 -380.45171 0 359100 -380.45171 -380.45171 2.4407039e-09 4.4412561e-09 -8.3428202e-09 1.1223676e-08 -380.45171 0 359200 -380.45171 -380.45171 1.0101456e-09 3.2749709e-09 -5.0226185e-09 4.7780844e-09 -380.45171 0 359213 -380.45171 -380.45171 -5.2711875e-10 -1.5265404e-10 7.93525e-11 -1.5080547e-09 -380.45171 0 Loop time of 2.58541 on 1 procs for 919 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 = -380.45155896 -380.45171151 -380.45171151 Force two-norm initial, final = 0.449733 1.75602e-12 Force max component initial, final = 0.352984 1.31704e-12 Final line search alpha, max atom move = 1 1.31704e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3372 | 2.3372 | 2.3372 | 0.0 | 90.40 Neigh | 0.029254 | 0.029254 | 0.029254 | 0.0 | 1.13 Comm | 0.079261 | 0.079261 | 0.079261 | 0.0 | 3.07 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.01 Modify | 0.0011001 | 0.0011001 | 0.0011001 | 0.0 | 0.04 Other | | 0.1384 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 359213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359213 -380.44672 -380.44672 52.113515 292.1065 -287.01449 151.24853 -380.44672 0 359300 -380.44687 -380.44687 -0.92992135 -0.72929762 -2.6260042 0.56553773 -380.44687 0 359400 -380.44687 -380.44687 -0.74048691 -0.32996264 -0.93958319 -0.95191489 -380.44687 0 359500 -380.44687 -380.44687 -0.00027337516 -0.0021059545 4.1466397e-05 0.0012443627 -380.44687 0 359600 -380.44687 -380.44687 5.7079727e-06 -0.00012381169 -0.00013786224 0.00027879785 -380.44687 0 359700 -380.44687 -380.44687 2.6657381e-06 1.5919997e-06 2.0786524e-06 4.3265621e-06 -380.44687 0 359800 -380.44687 -380.44687 5.0506258e-10 4.4220505e-08 -3.2460795e-09 -3.9459238e-08 -380.44687 0 359837 -380.44687 -380.44687 -2.4404535e-09 -2.6727254e-09 -2.8977246e-11 -4.6196577e-09 -380.44687 0 Loop time of 1.44007 on 1 procs for 624 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 = -380.446715003 -380.446874017 -380.446874017 Force two-norm initial, final = 0.38242 5.43489e-12 Force max component initial, final = 0.255122 4.03462e-12 Final line search alpha, max atom move = 1 4.03462e-12 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2377 | 1.2377 | 1.2377 | 0.0 | 85.95 Neigh | 0.078153 | 0.078153 | 0.078153 | 0.0 | 5.43 Comm | 0.028593 | 0.028593 | 0.028593 | 0.0 | 1.99 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 0.05 Other | | 0.09472 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 359837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359837 -380.42002 -380.42002 35.010831 165.82912 -243.41416 182.61753 -380.42002 0 359900 -380.4202 -380.4202 -2.113159 0.47708169 -0.75807496 -6.0584838 -380.4202 0 360000 -380.4202 -380.4202 0.28039507 0.23776424 0.99151333 -0.38809236 -380.4202 0 360100 -380.4202 -380.4202 0.014518682 -0.048262434 0.049446171 0.042372308 -380.4202 0 360150 -380.4202 -380.4202 0.04795027 0.0099036962 0.11559294 0.018354177 -380.4202 0 Loop time of 1.06192 on 1 procs for 313 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 = -380.420021034 -380.420202628 -380.420202628 Force two-norm initial, final = 0.304684 0.000102894 Force max component initial, final = 0.212607 0.000100987 Final line search alpha, max atom move = 1 0.000100987 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92306 | 0.92306 | 0.92306 | 0.0 | 86.92 Neigh | 0.038706 | 0.038706 | 0.038706 | 0.0 | 3.64 Comm | 0.013938 | 0.013938 | 0.013938 | 0.0 | 1.31 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.04 Other | | 0.08575 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 360150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360150 -380.37344 -380.37344 27.104116 42.235819 -180.7313 219.80783 -380.37344 0 360200 -380.37365 -380.37365 5.4769813 6.5552601 7.0192731 2.8564107 -380.37365 0 360300 -380.37365 -380.37365 -0.33841659 -0.87886749 0.16753943 -0.30392172 -380.37365 0 360400 -380.37365 -380.37365 0.083631177 -0.11901937 0.30888808 0.061024818 -380.37365 0 360500 -380.37365 -380.37365 0.0063953538 0.01562195 0.0067195965 -0.0031554853 -380.37365 0 360583 -380.37365 -380.37365 -9.3087286e-07 8.2604449e-05 -2.574144e-05 -5.9655628e-05 -380.37365 0 Loop time of 1.07381 on 1 procs for 433 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.373436223 -380.373652093 -380.373652093 Force two-norm initial, final = 0.254551 1.00251e-07 Force max component initial, final = 0.191998 7.21554e-08 Final line search alpha, max atom move = 1 7.21554e-08 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97317 | 0.97317 | 0.97317 | 0.0 | 90.63 Neigh | 0.014655 | 0.014655 | 0.014655 | 0.0 | 1.36 Comm | 0.018667 | 0.018667 | 0.018667 | 0.0 | 1.74 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.05 Other | | 0.06671 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 360583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360583 -380.30877 -380.30877 13.058031 -87.070985 -115.43146 241.67654 -380.30877 0 360600 -380.30896 -380.30896 -7.8404515 -27.488866 14.320137 -10.352625 -380.30896 0 360700 -380.309 -380.309 -1.5743931 -1.612205 -0.17302857 -2.9379457 -380.309 0 360800 -380.309 -380.309 -0.56674904 -0.2854458 -0.84626527 -0.56853606 -380.309 0 360900 -380.309 -380.309 -0.40704739 -0.71022952 -0.17139234 -0.33952031 -380.309 0 361000 -380.309 -380.309 0.078577185 0.072899504 0.091090871 0.07174118 -380.309 0 361100 -380.309 -380.309 -0.0010557285 0.0004159079 -0.0037812178 0.00019812444 -380.309 0 361200 -380.309 -380.309 1.0141524e-05 0.00036809815 -2.4267645e-05 -0.00031340593 -380.309 0 361300 -380.309 -380.309 -3.3121925e-08 -3.639797e-07 2.257559e-07 3.8858029e-08 -380.309 0 361400 -380.309 -380.309 1.9365939e-08 3.051333e-08 2.0759198e-08 6.8252872e-09 -380.309 0 361480 -380.309 -380.309 9.6885036e-09 -7.7339256e-09 1.9371148e-09 3.4862322e-08 -380.309 0 Loop time of 2.4843 on 1 procs for 897 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.308765274 -380.309002156 -380.309002156 Force two-norm initial, final = 0.250085 3.48742e-11 Force max component initial, final = 0.21111 3.04494e-11 Final line search alpha, max atom move = 1 3.04494e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2317 | 2.2317 | 2.2317 | 0.0 | 89.83 Neigh | 0.075823 | 0.075823 | 0.075823 | 0.0 | 3.05 Comm | 0.055709 | 0.055709 | 0.055709 | 0.0 | 2.24 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.0010796 | 0.0010796 | 0.0010796 | 0.0 | 0.04 Other | | 0.1198 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 361480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361480 -380.22718 -380.22718 3.9844955 -197.29504 -56.986319 266.23484 -380.22718 0 361500 -380.22744 -380.22744 -4.3473384 1.9513277 -13.587613 -1.40573 -380.22744 0 361600 -380.22748 -380.22748 0.24364968 2.2123454 -1.4326967 -0.048699582 -380.22748 0 361700 -380.22748 -380.22748 -0.047951852 0.088186754 -0.46407391 0.2320316 -380.22748 0 361800 -380.22748 -380.22748 -0.31614774 -0.28659126 -0.25586498 -0.40598698 -380.22748 0 361900 -380.22748 -380.22748 0.028043421 0.020239451 0.042810458 0.021080355 -380.22748 0 362000 -380.22748 -380.22748 0.00043337069 -0.0012619376 0.0036191019 -0.0010570522 -380.22748 0 362100 -380.22748 -380.22748 0.000269997 0.00028760411 0.00023669704 0.00028568985 -380.22748 0 362200 -380.22748 -380.22748 1.6223901e-07 4.6872817e-07 -1.1044123e-07 1.2843008e-07 -380.22748 0 362300 -380.22748 -380.22748 1.4494816e-07 1.2463073e-07 9.7998753e-08 2.12215e-07 -380.22748 0 362331 -380.22748 -380.22748 1.9187476e-08 3.0258405e-08 1.2304827e-08 1.4999195e-08 -380.22748 0 Loop time of 2.23059 on 1 procs for 851 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 = -380.227178948 -380.227479415 -380.227479415 Force two-norm initial, final = 0.298632 3.17212e-11 Force max component initial, final = 0.23257 2.64366e-11 Final line search alpha, max atom move = 1 2.64366e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0339 | 2.0339 | 2.0339 | 0.0 | 91.18 Neigh | 0.027386 | 0.027386 | 0.027386 | 0.0 | 1.23 Comm | 0.036047 | 0.036047 | 0.036047 | 0.0 | 1.62 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00099826 | 0.00099826 | 0.00099826 | 0.0 | 0.04 Other | | 0.132 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 362331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362331 -380.12965 -380.12965 5.8445263 -289.64785 -13.545874 320.7273 -380.12965 0 362400 -380.13017 -380.13017 1.2020787 1.4912144 0.13451778 1.9805038 -380.13017 0 362500 -380.13017 -380.13017 0.18317843 0.26988058 0.21872008 0.060934637 -380.13017 0 362600 -380.13017 -380.13017 0.083923104 -0.034447809 0.15124398 0.13497314 -380.13017 0 362700 -380.13017 -380.13017 -0.0072989028 -0.025272858 -0.013232505 0.016608655 -380.13017 0 362800 -380.13017 -380.13017 -0.0064223399 -0.0043234778 -0.008769066 -0.0061744758 -380.13017 0 362900 -380.13017 -380.13017 -0.00017987569 1.2098019e-05 -0.00042043194 -0.00013129314 -380.13017 0 363000 -380.13017 -380.13017 5.554641e-08 -2.2364951e-07 -8.0890929e-08 4.7117967e-07 -380.13017 0 363100 -380.13017 -380.13017 3.3538386e-09 7.9099911e-10 7.3892505e-09 1.8812663e-09 -380.13017 0 363197 -380.13017 -380.13017 4.809912e-09 -3.5205484e-09 6.3672459e-09 1.1583038e-08 -380.13017 0 Loop time of 2.2911 on 1 procs for 866 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 = -380.129652319 -380.130169219 -380.130169219 Force two-norm initial, final = 0.385105 1.31383e-11 Force max component initial, final = 0.280177 1.0117e-11 Final line search alpha, max atom move = 1 1.0117e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.066 | 2.066 | 2.066 | 0.0 | 90.17 Neigh | 0.037236 | 0.037236 | 0.037236 | 0.0 | 1.63 Comm | 0.038172 | 0.038172 | 0.038172 | 0.0 | 1.67 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.01 Modify | 0.0011146 | 0.0011146 | 0.0011146 | 0.0 | 0.05 Other | | 0.1484 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 363197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363197 -380.01804 -380.01804 -0.55834578 -403.64629 4.256466 397.71479 -380.01804 0 363200 -380.0183 -380.0183 -619.57126 -510.42845 -806.55037 -541.73494 -380.0183 0 363300 -380.019 -380.019 -3.3254854 -4.6862964 -1.6511545 -3.6390053 -380.019 0 363400 -380.019 -380.019 0.63983615 0.64702288 0.069291006 1.2031946 -380.019 0 363500 -380.019 -380.019 -0.82026021 -0.85639824 -1.2902099 -0.31417248 -380.019 0 363600 -380.019 -380.019 -0.0044698335 -0.0028349887 0.00279653 -0.013371042 -380.019 0 363700 -380.019 -380.019 0.0040805335 0.0046330903 0.0030473126 0.0045611977 -380.019 0 363750 -380.019 -380.019 2.6251523e-06 1.3256164e-05 1.4878829e-05 -2.0259536e-05 -380.019 0 Loop time of 2.25088 on 1 procs for 553 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 = -380.018038999 -380.019004263 -380.019004263 Force two-norm initial, final = 0.506134 4.34765e-08 Force max component initial, final = 0.35262 1.7695e-08 Final line search alpha, max atom move = 1 1.7695e-08 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9594 | 1.9594 | 1.9594 | 0.0 | 87.05 Neigh | 0.14268 | 0.14268 | 0.14268 | 0.0 | 6.34 Comm | 0.026642 | 0.026642 | 0.026642 | 0.0 | 1.18 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.01 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.03 Other | | 0.1213 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 363750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363750 -379.89646 -379.89646 15.763706 -447.42573 28.481313 466.23554 -379.89646 0 363800 -379.89796 -379.89796 -3.9600552 -6.3731754 6.4087506 -11.915741 -379.89796 0 363900 -379.89799 -379.89799 -1.5157261 -1.7324803 -1.6125844 -1.2021135 -379.89799 0 364000 -379.89799 -379.89799 -0.073692978 -0.29390543 -0.35091453 0.42374102 -379.89799 0 364100 -379.89799 -379.89799 0.15562459 0.38852821 0.32544 -0.24709444 -379.89799 0 364200 -379.89799 -379.89799 0.00074578433 0.0014347452 1.881743e-05 0.00078379037 -379.89799 0 364300 -379.89799 -379.89799 0.00015013117 0.0017085484 -0.0013004703 4.2315354e-05 -379.89799 0 364400 -379.89799 -379.89799 1.4734611e-05 -4.5116971e-06 4.3081172e-05 5.6343577e-06 -379.89799 0 364500 -379.89799 -379.89799 -4.9737978e-09 -3.4711891e-08 6.6607055e-08 -4.6816557e-08 -379.89799 0 364599 -379.89799 -379.89799 1.4884773e-08 2.30319e-08 -1.0173918e-09 2.2639812e-08 -379.89799 0 Loop time of 3.2222 on 1 procs for 849 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 = -379.896459053 -379.897989608 -379.897989608 Force two-norm initial, final = 0.580752 3.14169e-11 Force max component initial, final = 0.407308 2.01283e-11 Final line search alpha, max atom move = 1 2.01283e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.891 | 2.891 | 2.891 | 0.0 | 89.72 Neigh | 0.039474 | 0.039474 | 0.039474 | 0.0 | 1.23 Comm | 0.079755 | 0.079755 | 0.079755 | 0.0 | 2.48 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.01 Modify | 0.0010355 | 0.0010355 | 0.0010355 | 0.0 | 0.03 Other | | 0.2107 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 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 : 364599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364599 -379.77282 -379.77282 79.847937 -353.85038 75.567 517.82719 -379.77282 0 364600 -379.77293 -379.77293 -144.60264 -160.73456 -80.173231 -192.90011 -379.77293 0 364700 -379.77488 -379.77488 -5.139996 -8.3569852 -1.7069774 -5.3560255 -379.77488 0 364800 -379.77488 -379.77488 -0.89559053 -2.2634554 0.13618166 -0.55949781 -379.77488 0 364900 -379.77488 -379.77488 0.90116018 1.3199326 0.33080189 1.052746 -379.77488 0 365000 -379.77488 -379.77488 -0.080005145 -0.095540865 -0.085152302 -0.059322267 -379.77488 0 365100 -379.77488 -379.77488 7.2370335e-05 -0.00035596974 -0.0027242642 0.0032973449 -379.77488 0 365200 -379.77488 -379.77488 0.00012979563 0.00020151327 4.1177401e-05 0.00014669621 -379.77488 0 365300 -379.77488 -379.77488 -5.7547187e-08 3.2948318e-06 -4.1792762e-06 7.118028e-07 -379.77488 0 365400 -379.77488 -379.77488 -5.4175243e-08 -5.3468899e-08 -5.8709529e-08 -5.0347302e-08 -379.77488 0 365480 -379.77488 -379.77488 6.1054256e-09 8.2462616e-09 9.4782112e-09 5.9180398e-10 -379.77488 0 Loop time of 2.31793 on 1 procs for 881 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 = -379.772818931 -379.774881274 -379.774881274 Force two-norm initial, final = 0.57323 1.33132e-11 Force max component initial, final = 0.452404 8.2808e-12 Final line search alpha, max atom move = 1 8.2808e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1204 | 2.1204 | 2.1204 | 0.0 | 91.48 Neigh | 0.025967 | 0.025967 | 0.025967 | 0.0 | 1.12 Comm | 0.034818 | 0.034818 | 0.034818 | 0.0 | 1.50 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.0010092 | 0.0010092 | 0.0010092 | 0.0 | 0.04 Other | | 0.1355 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35895 ave 35895 max 35895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35895 Ave neighs/atom = 309.44 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 : 365480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365480 -379.65717 -379.65717 154.04928 -203.25267 118.53872 546.86179 -379.65717 0 365500 -379.65939 -379.65939 -13.779511 1.5838477 -42.008357 -0.91402472 -379.65939 0 365600 -379.65956 -379.65956 0.38124727 0.14886677 0.17495453 0.81992051 -379.65956 0 365700 -379.65956 -379.65956 -0.24982255 0.1510229 -0.37139569 -0.52909486 -379.65956 0 365800 -379.65956 -379.65956 0.12308556 0.063474381 0.13454195 0.17124035 -379.65956 0 365900 -379.65956 -379.65956 0.00015622334 0.00030614466 0.00041336462 -0.00025083925 -379.65956 0 365961 -379.65956 -379.65956 -0.00037797525 -0.00047120707 -0.00025068299 -0.00041203568 -379.65956 0 Loop time of 1.36516 on 1 procs for 481 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 = -379.657165696 -379.659558053 -379.659558053 Force two-norm initial, final = 0.544867 5.9014e-07 Force max component initial, final = 0.477832 4.11881e-07 Final line search alpha, max atom move = 1 4.11881e-07 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1121 | 1.1121 | 1.1121 | 0.0 | 81.46 Neigh | 0.087069 | 0.087069 | 0.087069 | 0.0 | 6.38 Comm | 0.020771 | 0.020771 | 0.020771 | 0.0 | 1.52 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00053668 | 0.00053668 | 0.00053668 | 0.0 | 0.04 Other | | 0.1446 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35887 ave 35887 max 35887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35887 Ave neighs/atom = 309.371 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 : 365961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365961 -379.55865 -379.55865 188.23844 -108.46324 134.91354 538.26502 -379.55865 0 366000 -379.56082 -379.56082 2.3728745 25.736325 -17.883894 -0.73380743 -379.56082 0 366100 -379.56091 -379.56091 7.5045685 8.2547934 6.9900441 7.2688679 -379.56091 0 366200 -379.56092 -379.56092 1.9993731 -0.18924253 2.1699325 4.0174294 -379.56092 0 366300 -379.56092 -379.56092 1.8906258 3.4908221 -1.0703248 3.2513801 -379.56092 0 366383 -379.56092 -379.56092 -0.048915864 -0.034738549 -0.073330965 -0.038678078 -379.56092 0 Loop time of 1.55786 on 1 procs for 422 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 = -379.558647756 -379.560921049 -379.560921049 Force two-norm initial, final = 0.516351 0.000134655 Force max component initial, final = 0.470423 6.41009e-05 Final line search alpha, max atom move = 1 6.41009e-05 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3497 | 1.3497 | 1.3497 | 0.0 | 86.64 Neigh | 0.079985 | 0.079985 | 0.079985 | 0.0 | 5.13 Comm | 0.050223 | 0.050223 | 0.050223 | 0.0 | 3.22 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.03 Other | | 0.0774 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35907 ave 35907 max 35907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35907 Ave neighs/atom = 309.543 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 : 366383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366383 -379.48211 -379.48211 123.74213 -203.30762 116.37979 458.15422 -379.48211 0 366400 -379.4833 -379.4833 161.39803 172.32594 178.03998 133.82816 -379.4833 0 366500 -379.4836 -379.4836 -3.2228984 0.29903208 -10.41316 0.44543257 -379.4836 0 366600 -379.48361 -379.48361 1.7740365 1.5483202 0.64628014 3.1275091 -379.48361 0 366700 -379.48361 -379.48361 0.72362801 0.98963642 0.82743542 0.3538122 -379.48361 0 366800 -379.48361 -379.48361 -0.06847935 0.022309629 -0.11963898 -0.1081087 -379.48361 0 366878 -379.48361 -379.48361 0.0012828018 0.0037194876 0.0012500713 -0.0011211536 -379.48361 0 Loop time of 1.87602 on 1 procs for 495 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 = -379.482109933 -379.483607262 -379.483607262 Force two-norm initial, final = 0.463622 8.00879e-06 Force max component initial, final = 0.400519 3.25278e-06 Final line search alpha, max atom move = 1 3.25278e-06 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6547 | 1.6547 | 1.6547 | 0.0 | 88.21 Neigh | 0.058691 | 0.058691 | 0.058691 | 0.0 | 3.13 Comm | 0.054012 | 0.054012 | 0.054012 | 0.0 | 2.88 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.03 Other | | 0.1078 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 366878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366878 -379.42698 -379.42698 36.626985 -328.63541 87.215994 351.30037 -379.42698 0 366900 -379.42762 -379.42762 33.447764 158.47333 -28.263538 -29.866505 -379.42762 0 367000 -379.42771 -379.42771 0.48624514 0.41592232 0.58540093 0.45741217 -379.42771 0 367100 -379.42771 -379.42771 0.025926567 -0.076873814 0.050018506 0.10463501 -379.42771 0 367200 -379.42771 -379.42771 -0.00017750414 0.00010029237 -0.00064789445 1.508967e-05 -379.42771 0 367300 -379.42771 -379.42771 6.2486622e-08 1.5902074e-06 2.3984647e-06 -3.8012122e-06 -379.42771 0 367400 -379.42771 -379.42771 -4.0507841e-08 -1.0664267e-07 3.0013018e-08 -4.4893871e-08 -379.42771 0 367480 -379.42771 -379.42771 5.3648224e-08 4.1018303e-08 7.3122774e-08 4.6803595e-08 -379.42771 0 Loop time of 2.16593 on 1 procs for 602 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 = -379.426979661 -379.427713713 -379.427713713 Force two-norm initial, final = 0.432815 8.51973e-11 Force max component initial, final = 0.307176 6.39406e-11 Final line search alpha, max atom move = 1 6.39406e-11 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.935 | 1.935 | 1.935 | 0.0 | 89.34 Neigh | 0.042862 | 0.042862 | 0.042862 | 0.0 | 1.98 Comm | 0.079638 | 0.079638 | 0.079638 | 0.0 | 3.68 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 0.04 Other | | 0.1075 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 367480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367480 -379.39432 -379.39432 43.15476 -216.78062 59.298486 286.94641 -379.39432 0 367500 -379.39461 -379.39461 14.990913 16.151283 17.547986 11.273471 -379.39461 0 367600 -379.3947 -379.3947 -4.475119 -2.754455 -3.9907698 -6.6801322 -379.3947 0 367700 -379.3947 -379.3947 -3.4828699 -5.2923619 -3.725032 -1.4312157 -379.3947 0 367800 -379.3947 -379.3947 1.3184441 1.709218 1.5614656 0.68464879 -379.3947 0 367899 -379.3947 -379.3947 -0.17367501 -0.28810223 -0.15192044 -0.081002364 -379.3947 0 Loop time of 1.25444 on 1 procs for 419 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 = -379.394322378 -379.394700582 -379.394700582 Force two-norm initial, final = 0.321372 0.00029409 Force max component initial, final = 0.250938 0.000252014 Final line search alpha, max atom move = 1 0.000252014 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1164 | 1.1164 | 1.1164 | 0.0 | 88.99 Neigh | 0.038413 | 0.038413 | 0.038413 | 0.0 | 3.06 Comm | 0.02127 | 0.02127 | 0.02127 | 0.0 | 1.70 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.04 Other | | 0.07772 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5948 ave 5948 max 5948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 367899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367899 -379.38693 -379.38693 81.884122 -1.1954758 28.510976 218.33687 -379.38693 0 367900 -379.38693 -379.38693 -51.596643 -83.01726 -68.047351 -3.7253194 -379.38693 0 368000 -379.38708 -379.38708 -2.9403757 -2.8742908 -12.081727 6.13489 -379.38708 0 368100 -379.38708 -379.38708 -4.0298057 -3.3844072 -6.3376126 -2.3673973 -379.38708 0 368200 -379.38708 -379.38708 1.7055726 1.5913856 1.6526237 1.8727085 -379.38708 0 368300 -379.38708 -379.38708 -0.0012827994 0.033077029 0.025222407 -0.062147834 -379.38708 0 368400 -379.38708 -379.38708 0.0028292281 -0.0034635877 -0.026851556 0.038802828 -379.38708 0 368500 -379.38708 -379.38708 0.0001387155 0.00026580748 0.00012690891 2.343011e-05 -379.38708 0 368540 -379.38708 -379.38708 -0.00041558857 -0.00038445257 -0.00054854299 -0.00031377014 -379.38708 0 Loop time of 2.29513 on 1 procs for 641 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 = -379.386925026 -379.387082138 -379.387082138 Force two-norm initial, final = 0.193919 6.47618e-07 Force max component initial, final = 0.190961 4.79823e-07 Final line search alpha, max atom move = 1 4.79823e-07 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0663 | 2.0663 | 2.0663 | 0.0 | 90.03 Neigh | 0.052807 | 0.052807 | 0.052807 | 0.0 | 2.30 Comm | 0.046966 | 0.046966 | 0.046966 | 0.0 | 2.05 Output | 0.015089 | 0.015089 | 0.015089 | 0.0 | 0.66 Modify | 0.00088573 | 0.00088573 | 0.00088573 | 0.0 | 0.04 Other | | 0.1131 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 368540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368540 -379.40532 -379.40532 98.272861 198.5325 -6.8801324 103.16622 -379.40532 0 368600 -379.40537 -379.40537 -5.8780549 -10.612252 -2.8428056 -4.1791075 -379.40537 0 368700 -379.40537 -379.40537 -6.2176654 -4.5175205 -5.2114005 -8.9240751 -379.40537 0 368800 -379.40537 -379.40537 0.043207923 -0.028010465 0.19021971 -0.03258547 -379.40537 0 368900 -379.40537 -379.40537 -0.32383374 -0.91210747 -0.78041454 0.72102078 -379.40537 0 369000 -379.40537 -379.40537 -0.012225966 -0.012047835 -0.0080199541 -0.01661011 -379.40537 0 369100 -379.40537 -379.40537 -0.011571304 -0.010458614 -0.020724769 -0.0035305293 -379.40537 0 369200 -379.40537 -379.40537 -0.00053892861 0.0031332521 -0.00049560454 -0.0042544334 -379.40537 0 369300 -379.40537 -379.40537 -8.3646234e-05 2.7097816e-05 4.1644852e-05 -0.00031968137 -379.40537 0 369400 -379.40537 -379.40537 5.6481374e-07 5.8461982e-07 5.4787662e-07 5.6194477e-07 -379.40537 0 369500 -379.40537 -379.40537 3.5968201e-09 1.1796794e-08 3.861638e-09 -4.8679712e-09 -379.40537 0 369502 -379.40537 -379.40537 2.405397e-08 4.2816699e-08 -3.915083e-08 6.8496041e-08 -379.40537 0 Loop time of 2.83785 on 1 procs for 962 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 = -379.405320727 -379.405371797 -379.405371797 Force two-norm initial, final = 0.196714 7.92582e-11 Force max component initial, final = 0.173659 5.99169e-11 Final line search alpha, max atom move = 1 5.99169e-11 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.601 | 2.601 | 2.601 | 0.0 | 91.65 Neigh | 0.032366 | 0.032366 | 0.032366 | 0.0 | 1.14 Comm | 0.052448 | 0.052448 | 0.052448 | 0.0 | 1.85 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.0011361 | 0.0011361 | 0.0011361 | 0.0 | 0.04 Other | | 0.1507 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 369502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369502 -379.44767 -379.44767 51.729324 289.30782 -49.081788 -85.03806 -379.44767 0 369600 -379.44794 -379.44794 -0.79415069 -7.0913852 10.098897 -5.3899634 -379.44794 0 369700 -379.44795 -379.44795 0.84623373 -0.16851798 -1.1883762 3.8955954 -379.44795 0 369800 -379.44795 -379.44795 2.6151974 2.9831165 1.6479448 3.2145308 -379.44795 0 369900 -379.44795 -379.44795 -0.059778681 -0.048806752 0.071020145 -0.20154944 -379.44795 0 370000 -379.44795 -379.44795 -0.00022875264 -0.0046511163 0.00042714676 0.0035377116 -379.44795 0 370100 -379.44795 -379.44795 1.4530104e-05 3.9359677e-05 4.4243853e-05 -4.0013217e-05 -379.44795 0 370200 -379.44795 -379.44795 -2.8320903e-06 -2.2180943e-06 -8.4788603e-06 2.2006837e-06 -379.44795 0 370276 -379.44795 -379.44795 -3.1084316e-08 -3.656218e-07 -1.1231144e-08 2.8359999e-07 -379.44795 0 Loop time of 2.09311 on 1 procs for 774 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 = -379.447674401 -379.447948691 -379.447948691 Force two-norm initial, final = 0.271474 4.07531e-10 Force max component initial, final = 0.25308 3.19774e-10 Final line search alpha, max atom move = 1 3.19774e-10 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8004 | 1.8004 | 1.8004 | 0.0 | 86.02 Neigh | 0.11236 | 0.11236 | 0.11236 | 0.0 | 5.37 Comm | 0.045866 | 0.045866 | 0.045866 | 0.0 | 2.19 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00090647 | 0.00090647 | 0.00090647 | 0.0 | 0.04 Other | | 0.1334 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 70 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 370276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370276 -379.51283 -379.51283 -96.637747 162.09355 -97.961921 -354.04487 -379.51283 0 370300 -379.51403 -379.51403 -21.372137 -25.687321 11.917305 -50.346396 -379.51403 0 370400 -379.51419 -379.51419 13.993674 17.704493 10.303864 13.972665 -379.51419 0 370500 -379.51419 -379.51419 -0.22353061 -0.053036656 2.3736587 -2.9912139 -379.51419 0 370600 -379.51419 -379.51419 -0.081271778 -1.0974984 -0.12590102 0.97958411 -379.51419 0 370700 -379.51419 -379.51419 -0.040880089 0.081719786 -0.41203328 0.20767323 -379.51419 0 370800 -379.51419 -379.51419 0.0030478818 0.015844335 -0.007617271 0.0009165811 -379.51419 0 370900 -379.51419 -379.51419 1.3051758e-05 -3.9321892e-06 0.00017939821 -0.00013631075 -379.51419 0 371000 -379.51419 -379.51419 -3.5257373e-07 1.3018854e-07 2.4842903e-07 -1.4363387e-06 -379.51419 0 371100 -379.51419 -379.51419 2.5656411e-08 -1.2273791e-07 -1.9109954e-08 2.188171e-07 -379.51419 0 371141 -379.51419 -379.51419 -1.7819817e-09 -1.3489718e-09 5.6089457e-10 -4.5578678e-09 -379.51419 0 Loop time of 2.56728 on 1 procs for 865 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 = -379.512832019 -379.514193821 -379.514193821 Force two-norm initial, final = 0.365064 5.02866e-12 Force max component initial, final = 0.3097 3.98715e-12 Final line search alpha, max atom move = 1 3.98715e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2246 | 2.2246 | 2.2246 | 0.0 | 86.65 Neigh | 0.10711 | 0.10711 | 0.10711 | 0.0 | 4.17 Comm | 0.078225 | 0.078225 | 0.078225 | 0.0 | 3.05 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.01 Modify | 0.0010936 | 0.0010936 | 0.0010936 | 0.0 | 0.04 Other | | 0.156 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 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 : 371141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371141 -379.60352 -379.60352 -240.90474 -2.2677238 -123.68112 -596.76537 -379.60352 0 371200 -379.60645 -379.60645 -52.117987 -51.909498 -65.425486 -39.018976 -379.60645 0 371300 -379.60654 -379.60654 -27.841493 -28.193147 -32.997514 -22.333817 -379.60654 0 371400 -379.60655 -379.60655 1.4526974 2.257653 1.7033326 0.3971067 -379.60655 0 371500 -379.60655 -379.60655 1.7690134 1.0201262 2.5769335 1.7099805 -379.60655 0 371600 -379.60655 -379.60655 0.49598715 -0.017928663 1.0091944 0.49669572 -379.60655 0 371700 -379.60655 -379.60655 -0.0013127295 0.0034849778 0.011912072 -0.019335238 -379.60655 0 371800 -379.60655 -379.60655 0.00037291984 0.0026992867 0.0061225891 -0.0077031163 -379.60655 0 371900 -379.60655 -379.60655 1.4549068e-06 1.611426e-05 2.6375367e-05 -3.8124907e-05 -379.60655 0 372000 -379.60655 -379.60655 -6.5742142e-09 1.4869995e-08 -8.0783054e-09 -2.6514333e-08 -379.60655 0 372100 -379.60655 -379.60655 -5.682855e-09 -5.0885208e-09 -6.9964244e-09 -4.9636197e-09 -379.60655 0 Loop time of 2.01023 on 1 procs for 959 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 = -379.603520158 -379.606552798 -379.606552798 Force two-norm initial, final = 0.553746 9.37354e-12 Force max component initial, final = 0.521893 6.11628e-12 Final line search alpha, max atom move = 1 6.11628e-12 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6889 | 1.6889 | 1.6889 | 0.0 | 84.02 Neigh | 0.10631 | 0.10631 | 0.10631 | 0.0 | 5.29 Comm | 0.057845 | 0.057845 | 0.057845 | 0.0 | 2.88 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.01 Modify | 0.0011079 | 0.0011079 | 0.0011079 | 0.0 | 0.06 Other | | 0.1558 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35899 ave 35899 max 35899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35899 Ave neighs/atom = 309.474 Neighbor list builds = 141 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 372100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372100 -379.71967 -379.71967 -235.17921 84.153743 -109.5604 -680.13099 -379.71967 0 372200 -379.72319 -379.72319 4.4668593 7.4825402 -20.478906 26.396943 -379.72319 0 372300 -379.7232 -379.7232 2.4248733 5.5759012 5.6300811 -3.9313623 -379.7232 0 372400 -379.7232 -379.7232 1.46046 -0.5614254 -0.74694897 5.6897545 -379.7232 0 372500 -379.7232 -379.7232 0.023864489 -0.400936 -0.38773116 0.86026063 -379.7232 0 372600 -379.7232 -379.7232 -0.0085425044 -0.07224276 0.088595633 -0.041980386 -379.7232 0 372613 -379.7232 -379.7232 -0.00093721842 0.018367351 -0.04607389 0.024894884 -379.7232 0 Loop time of 1.2061 on 1 procs for 513 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 = -379.719666931 -379.723199736 -379.723199736 Force two-norm initial, final = 0.630347 5.4268e-05 Force max component initial, final = 0.594557 4.02641e-05 Final line search alpha, max atom move = 1 4.02641e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0163 | 1.0163 | 1.0163 | 0.0 | 84.26 Neigh | 0.089513 | 0.089513 | 0.089513 | 0.0 | 7.42 Comm | 0.027925 | 0.027925 | 0.027925 | 0.0 | 2.32 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.05 Other | | 0.07164 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35903 ave 35903 max 35903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35903 Ave neighs/atom = 309.509 Neighbor list builds = 100 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 372613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372613 -379.8522 -379.8522 -133.4531 297.71183 -67.891967 -630.17917 -379.8522 0 372700 -379.85505 -379.85505 2.1425075 33.500004 -24.3155 -2.7569815 -379.85505 0 372800 -379.85507 -379.85507 -0.35011586 1.6564722 -2.6801222 -0.026697552 -379.85507 0 372900 -379.85507 -379.85507 -0.0046695007 -1.8878214 -0.58887528 2.4626882 -379.85507 0 373000 -379.85507 -379.85507 -0.12661958 -0.14025194 -0.12769232 -0.1119145 -379.85507 0 373100 -379.85507 -379.85507 -0.045544483 -0.044343033 -0.03137028 -0.060920136 -379.85507 0 373200 -379.85507 -379.85507 -0.0025882895 -0.027309699 -0.0043225074 0.023867338 -379.85507 0 373300 -379.85507 -379.85507 0.045951865 0.061437138 0.040924989 0.035493467 -379.85507 0 373400 -379.85507 -379.85507 7.8920786e-05 -0.00034871953 0.0013363886 -0.00075090674 -379.85507 0 373500 -379.85507 -379.85507 2.4820269e-06 1.9311837e-06 2.6755015e-06 2.8393955e-06 -379.85507 0 373583 -379.85507 -379.85507 -3.046809e-07 -3.8744887e-07 -2.3402113e-07 -2.925727e-07 -379.85507 0 Loop time of 2.31612 on 1 procs for 970 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 = -379.85220036 -379.855067885 -379.855067885 Force two-norm initial, final = 0.633716 5.24848e-10 Force max component initial, final = 0.550687 3.38411e-10 Final line search alpha, max atom move = 1 3.38411e-10 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0375 | 2.0375 | 2.0375 | 0.0 | 87.97 Neigh | 0.064592 | 0.064592 | 0.064592 | 0.0 | 2.79 Comm | 0.041453 | 0.041453 | 0.041453 | 0.0 | 1.79 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.0010619 | 0.0010619 | 0.0010619 | 0.0 | 0.05 Other | | 0.1713 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 373583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373583 -379.98792 -379.98792 -19.697192 471.77088 -16.506508 -514.35594 -379.98792 0 373600 -379.98952 -379.98952 -48.688591 -51.628944 -11.900385 -82.536444 -379.98952 0 373700 -379.9898 -379.9898 8.0419565 5.45014 12.616001 6.0597286 -379.9898 0 373800 -379.9898 -379.9898 0.30356211 0.090311488 1.095317 -0.27494214 -379.9898 0 373900 -379.9898 -379.9898 0.19248139 0.26005453 -0.59209125 0.90948087 -379.9898 0 374000 -379.9898 -379.9898 -0.0057358492 -0.0082053815 -0.0041234327 -0.0048787333 -379.9898 0 374072 -379.9898 -379.9898 -0.0024746248 -0.0025009616 -0.0016590071 -0.0032639057 -379.9898 0 Loop time of 1.06236 on 1 procs for 489 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 = -379.98791622 -379.989799268 -379.989799268 Force two-norm initial, final = 0.625979 3.89235e-06 Force max component initial, final = 0.449373 2.8522e-06 Final line search alpha, max atom move = 1 2.8522e-06 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91688 | 0.91688 | 0.91688 | 0.0 | 86.31 Neigh | 0.059567 | 0.059567 | 0.059567 | 0.0 | 5.61 Comm | 0.023162 | 0.023162 | 0.023162 | 0.0 | 2.18 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.06 Other | | 0.062 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 374072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374072 -380.11551 -380.11551 35.250019 484.34299 16.148497 -394.74142 -380.11551 0 374100 -380.11651 -380.11651 -13.471441 -16.613965 -74.118194 50.317837 -380.11651 0 374200 -380.11658 -380.11658 -1.3981341 -1.8237809 0.82120234 -3.1918236 -380.11658 0 374300 -380.11658 -380.11658 0.0033336397 -0.16308472 0.027263018 0.14582262 -380.11658 0 374400 -380.11658 -380.11658 0.29042181 0.5570731 -0.48551642 0.79970875 -380.11658 0 374500 -380.11658 -380.11658 0.0065371818 -0.00075200853 -0.0071780755 0.027541629 -380.11658 0 374537 -380.11658 -380.11658 -0.0047286178 -0.0047623693 -0.0056957043 -0.0037277797 -380.11658 0 Loop time of 0.968751 on 1 procs for 465 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 = -380.115514734 -380.116582015 -380.116582015 Force two-norm initial, final = 0.556818 7.33577e-06 Force max component initial, final = 0.423115 4.97617e-06 Final line search alpha, max atom move = 1 4.97617e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84998 | 0.84998 | 0.84998 | 0.0 | 87.74 Neigh | 0.023129 | 0.023129 | 0.023129 | 0.0 | 2.39 Comm | 0.018914 | 0.018914 | 0.018914 | 0.0 | 1.95 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.05 Other | | 0.0761 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 Neighbor list builds = 34 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 374537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374537 -380.22859 -380.22859 30.676921 373.58609 38.268867 -319.82419 -380.22859 0 374600 -380.22914 -380.22914 -25.773657 -25.19154 -23.301108 -28.828325 -380.22914 0 374700 -380.22916 -380.22916 0.4671753 -3.2237154 1.5544052 3.0708361 -380.22916 0 374800 -380.22916 -380.22916 1.1919051 0.58795173 0.97604261 2.0117209 -380.22916 0 374900 -380.22916 -380.22916 -0.82316725 -0.74698255 -0.42813404 -1.2943852 -380.22916 0 375000 -380.22916 -380.22916 -0.00039446774 -0.012870519 -0.044283129 0.055970244 -380.22916 0 375100 -380.22916 -380.22916 -0.00142867 -0.0020539483 -0.00071923909 -0.0015128227 -380.22916 0 375200 -380.22916 -380.22916 1.3922628e-05 1.4663799e-05 1.4511293e-05 1.2592791e-05 -380.22916 0 375260 -380.22916 -380.22916 -9.0753129e-08 -1.1198135e-07 -4.8342669e-08 -1.1193536e-07 -380.22916 0 Loop time of 1.58127 on 1 procs for 723 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 = -380.228588023 -380.229160083 -380.229160083 Force two-norm initial, final = 0.437764 1.45813e-10 Force max component initial, final = 0.326355 9.78032e-11 Final line search alpha, max atom move = 1 9.78032e-11 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3984 | 1.3984 | 1.3984 | 0.0 | 88.43 Neigh | 0.040369 | 0.040369 | 0.040369 | 0.0 | 2.55 Comm | 0.030907 | 0.030907 | 0.030907 | 0.0 | 1.95 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.02 Modify | 0.00085092 | 0.00085092 | 0.00085092 | 0.0 | 0.05 Other | | 0.1105 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 375260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375260 -380.32432 -380.32432 7.228372 260.92457 84.916913 -324.15636 -380.32432 0 375300 -380.32473 -380.32473 5.1389328 4.3589059 2.8831131 8.1747792 -380.32473 0 375400 -380.32476 -380.32476 -1.4195558 -3.3426071 -0.46755469 -0.44850568 -380.32476 0 375500 -380.32476 -380.32476 0.88300191 1.0121809 0.6534904 0.98333438 -380.32476 0 375575 -380.32476 -380.32476 -0.068126605 -0.11068106 -0.033033551 -0.060665207 -380.32476 0 Loop time of 0.744881 on 1 procs for 315 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 = -380.324323878 -380.32475647 -380.32475647 Force two-norm initial, final = 0.375621 0.000126905 Force max component initial, final = 0.283173 9.66673e-05 Final line search alpha, max atom move = 1 9.66673e-05 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63481 | 0.63481 | 0.63481 | 0.0 | 85.22 Neigh | 0.046449 | 0.046449 | 0.046449 | 0.0 | 6.24 Comm | 0.017099 | 0.017099 | 0.017099 | 0.0 | 2.30 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.06 Other | | 0.04601 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 375575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375575 -380.40179 -380.40179 -21.695505 137.12912 145.09813 -347.31376 -380.40179 0 375600 -380.40212 -380.40212 -1.0380454 -18.922548 -19.90377 35.712182 -380.40212 0 375700 -380.40222 -380.40222 0.54336162 -13.363173 -1.1782844 16.171542 -380.40222 0 375800 -380.40223 -380.40223 -0.8094794 -0.014577431 -1.2818223 -1.1320385 -380.40223 0 375900 -380.40223 -380.40223 -0.047566017 -0.0064539948 -0.04843358 -0.087810477 -380.40223 0 376000 -380.40223 -380.40223 -0.00035655051 -0.00021337369 -0.00027556264 -0.00058071519 -380.40223 0 376100 -380.40223 -380.40223 -3.6336687e-06 -2.8941199e-06 -5.4256533e-06 -2.5812329e-06 -380.40223 0 376200 -380.40223 -380.40223 3.1670467e-08 -5.8743849e-09 -1.2673124e-07 2.2761702e-07 -380.40223 0 376268 -380.40223 -380.40223 8.9802991e-09 3.0372837e-09 1.1392143e-08 1.2511471e-08 -380.40223 0 Loop time of 2.95771 on 1 procs for 693 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 = -380.401794276 -380.40222755 -380.40222755 Force two-norm initial, final = 0.354023 1.51163e-11 Force max component initial, final = 0.303397 1.09314e-11 Final line search alpha, max atom move = 1 1.09314e-11 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4606 | 2.4606 | 2.4606 | 0.0 | 83.19 Neigh | 0.22446 | 0.22446 | 0.22446 | 0.0 | 7.59 Comm | 0.062045 | 0.062045 | 0.062045 | 0.0 | 2.10 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00097227 | 0.00097227 | 0.00097227 | 0.0 | 0.03 Other | | 0.2095 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35982 ave 35982 max 35982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35982 Ave neighs/atom = 310.19 Neighbor list builds = 132 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 : 376268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376268 -380.46002 -380.46002 -33.417824 8.6201039 209.89023 -318.7638 -380.46002 0 376300 -380.46037 -380.46037 -8.3581273 -1.2146269 -3.2320069 -20.627748 -380.46037 0 376400 -380.4604 -380.4604 0.70102356 -0.068113807 2.8640841 -0.69289963 -380.4604 0 376500 -380.4604 -380.4604 -0.13300737 -0.16890393 -0.11275884 -0.11735933 -380.4604 0 376600 -380.4604 -380.4604 0.0056993961 -0.0073974244 0.07841005 -0.053914438 -380.4604 0 376700 -380.4604 -380.4604 -0.00044493847 -0.00058689655 -0.0006474745 -0.00010044437 -380.4604 0 376800 -380.4604 -380.4604 -3.0370456e-07 -2.1807186e-07 -8.7482112e-08 -6.0555972e-07 -380.4604 0 376900 -380.4604 -380.4604 2.0627228e-09 -1.7971217e-11 3.0955168e-09 3.1106227e-09 -380.4604 0 376909 -380.4604 -380.4604 -1.7452433e-08 -5.9357898e-08 2.3787822e-08 -1.6787224e-08 -380.4604 0 Loop time of 2.16504 on 1 procs for 641 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.460020155 -380.46040306 -380.46040306 Force two-norm initial, final = 0.337085 5.78697e-11 Force max component initial, final = 0.278445 5.18462e-11 Final line search alpha, max atom move = 1 5.18462e-11 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9301 | 1.9301 | 1.9301 | 0.0 | 89.15 Neigh | 0.046151 | 0.046151 | 0.046151 | 0.0 | 2.13 Comm | 0.076568 | 0.076568 | 0.076568 | 0.0 | 3.54 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.0009191 | 0.0009191 | 0.0009191 | 0.0 | 0.04 Other | | 0.1111 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36014 ave 36014 max 36014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36014 Ave neighs/atom = 310.466 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 : 376909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376909 -380.49741 -380.49741 -26.315568 -108.31504 269.06415 -239.69581 -380.49741 0 377000 -380.49766 -380.49766 -0.78597085 -4.045542 -0.29517005 1.9827995 -380.49766 0 377100 -380.49766 -380.49766 -1.1672147 -1.2447691 -0.27144801 -1.9854269 -380.49766 0 377200 -380.49766 -380.49766 -0.18180851 -0.12543857 -0.07381177 -0.34617518 -380.49766 0 377300 -380.49766 -380.49766 9.7331953e-05 0.0076528465 -0.001875433 -0.0054854176 -380.49766 0 377400 -380.49766 -380.49766 0.0010058151 -0.0016452043 0.001770116 0.0028925337 -380.49766 0 377500 -380.49766 -380.49766 4.2387105e-05 -0.0008600803 0.0002998338 0.00068740781 -380.49766 0 377600 -380.49766 -380.49766 -1.8550306e-06 -4.1508932e-06 -2.1168966e-06 7.02698e-07 -380.49766 0 377700 -380.49766 -380.49766 -1.3655279e-07 -1.9512378e-07 -8.5549231e-08 -1.2898536e-07 -380.49766 0 377749 -380.49766 -380.49766 -2.3228834e-09 -2.1841795e-09 -9.494359e-10 -3.8350348e-09 -380.49766 0 Loop time of 2.50795 on 1 procs for 840 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 = -380.49740679 -380.497660959 -380.497660959 Force two-norm initial, final = 0.331106 5.57297e-12 Force max component initial, final = 0.235019 3.35019e-12 Final line search alpha, max atom move = 1 3.35019e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2583 | 2.2583 | 2.2583 | 0.0 | 90.04 Neigh | 0.031716 | 0.031716 | 0.031716 | 0.0 | 1.26 Comm | 0.096992 | 0.096992 | 0.096992 | 0.0 | 3.87 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.0010481 | 0.0010481 | 0.0010481 | 0.0 | 0.04 Other | | 0.1197 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36014 ave 36014 max 36014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36014 Ave neighs/atom = 310.466 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 : 377749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377749 -380.51231 -380.51231 -15.544623 -220.86491 306.83712 -132.60608 -380.51231 0 377800 -380.51244 -380.51244 2.6450143 0.41323436 -8.0091021 15.530911 -380.51244 0 377900 -380.51244 -380.51244 2.8255509 1.9453557 0.099487418 6.4318096 -380.51244 0 378000 -380.51245 -380.51245 1.4280517 3.0561855 2.5751454 -1.3471757 -380.51245 0 378100 -380.51245 -380.51245 -0.0074996716 -0.020528274 -0.015706158 0.013735417 -380.51245 0 378200 -380.51245 -380.51245 -0.044693293 -0.025020124 -0.084596283 -0.024463472 -380.51245 0 378300 -380.51245 -380.51245 -0.038882127 -0.10605327 -0.067678348 0.057085239 -380.51245 0 378400 -380.51245 -380.51245 -0.029279235 0.030355627 -0.12094649 0.0027531541 -380.51245 0 378500 -380.51245 -380.51245 -0.0003876502 -0.0018038473 0.0024869071 -0.0018460104 -380.51245 0 378600 -380.51245 -380.51245 -5.7235234e-06 -6.1335937e-05 5.3581328e-05 -9.4159613e-06 -380.51245 0 378700 -380.51245 -380.51245 -1.3608512e-07 -2.2969955e-07 -3.7398879e-07 1.9543298e-07 -380.51245 0 378721 -380.51245 -380.51245 2.5140144e-08 -4.4735161e-08 -1.7507138e-08 1.3766273e-07 -380.51245 0 Loop time of 2.19936 on 1 procs for 972 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 = -380.512307876 -380.512445704 -380.512445704 Force two-norm initial, final = 0.351086 1.4978e-10 Force max component initial, final = 0.268002 1.20247e-10 Final line search alpha, max atom move = 1 1.20247e-10 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9116 | 1.9116 | 1.9116 | 0.0 | 86.92 Neigh | 0.096152 | 0.096152 | 0.096152 | 0.0 | 4.37 Comm | 0.038716 | 0.038716 | 0.038716 | 0.0 | 1.76 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.01 Modify | 0.0011024 | 0.0011024 | 0.0011024 | 0.0 | 0.05 Other | | 0.1515 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36026 ave 36026 max 36026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36026 Ave neighs/atom = 310.569 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 : 378721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378721 -380.50354 -380.50354 -12.127321 -312.19422 302.33761 -26.525352 -380.50354 0 378800 -380.50363 -380.50363 -1.3644196 -1.1218377 -1.5378499 -1.433571 -380.50363 0 378900 -380.50363 -380.50363 0.64145651 0.65066651 0.28264669 0.99105634 -380.50363 0 379000 -380.50363 -380.50363 0.18194933 -0.01796241 0.25252917 0.31128124 -380.50363 0 379100 -380.50363 -380.50363 -0.01139431 -0.0029393234 -0.036799314 0.0055557083 -380.50363 0 379200 -380.50363 -380.50363 -0.022849983 -0.026110136 -0.023487585 -0.018952228 -380.50363 0 379300 -380.50363 -380.50363 -0.010040712 -0.0086774516 -0.014833056 -0.0066116268 -380.50363 0 379400 -380.50363 -380.50363 -0.0076368691 -0.011212379 -0.005730228 -0.0059680004 -380.50363 0 379479 -380.50363 -380.50363 -0.0021199721 -2.5936666e-05 -0.0025783618 -0.0037556179 -380.50363 0 Loop time of 2.20949 on 1 procs for 758 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 = -380.503543107 -380.503631994 -380.503631994 Force two-norm initial, final = 0.380771 7.38484e-06 Force max component initial, final = 0.272675 3.28022e-06 Final line search alpha, max atom move = 1 3.28022e-06 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0041 | 2.0041 | 2.0041 | 0.0 | 90.70 Neigh | 0.0091298 | 0.0091298 | 0.0091298 | 0.0 | 0.41 Comm | 0.032626 | 0.032626 | 0.032626 | 0.0 | 1.48 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00098085 | 0.00098085 | 0.00098085 | 0.0 | 0.04 Other | | 0.1625 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5920 ave 5920 max 5920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36010 ave 36010 max 36010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36010 Ave neighs/atom = 310.431 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 : 379479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379479 -380.47143 -380.47143 -35.912995 -399.76064 236.27468 55.746977 -380.47143 0 379500 -380.47152 -380.47152 -0.60567922 11.747232 -4.0119958 -9.5522741 -380.47152 0 379600 -380.47152 -380.47152 0.48073565 3.8732369 -0.16391303 -2.267117 -380.47152 0 379700 -380.47152 -380.47152 8.497342e-05 0.0016539204 0.0074387328 -0.008837733 -380.47152 0 379800 -380.47152 -380.47152 -0.0025701837 -0.004506192 -0.0040725318 0.00086817279 -380.47152 0 379900 -380.47152 -380.47152 5.9078988e-05 9.1867234e-05 -0.00015374267 0.0002391124 -380.47152 0 380000 -380.47152 -380.47152 -1.2501965e-09 -1.4499896e-08 -1.6879153e-08 2.7628459e-08 -380.47152 0 380076 -380.47152 -380.47152 1.8354217e-09 1.4836924e-09 7.0117755e-09 -2.989203e-09 -380.47152 0 Loop time of 1.71832 on 1 procs for 597 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 = -380.471433246 -380.471521903 -380.471521903 Force two-norm initial, final = 0.408834 1.0031e-11 Force max component initial, final = 0.349153 6.12266e-12 Final line search alpha, max atom move = 1 6.12266e-12 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5599 | 1.5599 | 1.5599 | 0.0 | 90.78 Neigh | 0.0059862 | 0.0059862 | 0.0059862 | 0.0 | 0.35 Comm | 0.037948 | 0.037948 | 0.037948 | 0.0 | 2.21 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00075769 | 0.00075769 | 0.00075769 | 0.0 | 0.04 Other | | 0.1135 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35990 ave 35990 max 35990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35990 Ave neighs/atom = 310.259 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 : 380076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380076 -380.40914 -380.40914 129.84931 117.05531 -181.6356 454.12821 -380.40914 0 380100 -380.40975 -380.40975 1.1504311 2.1032587 -9.3387754 10.68681 -380.40975 0 380200 -380.40981 -380.40981 1.7466079 5.474568 7.2461836 -7.480928 -380.40981 0 380300 -380.40982 -380.40982 -2.3404337 0.84910179 -3.1917742 -4.6786288 -380.40982 0 380400 -380.40982 -380.40982 -1.3546823 -1.8050655 -0.96644834 -1.2925331 -380.40982 0 380500 -380.40982 -380.40982 0.027437592 0.13843355 0.024508306 -0.080629082 -380.40982 0 380600 -380.40982 -380.40982 0.0038167443 0.031068838 -0.0042131599 -0.015405445 -380.40982 0 380700 -380.40982 -380.40982 -0.0010589381 -0.00087980735 -0.0013477177 -0.0009492893 -380.40982 0 380800 -380.40982 -380.40982 -3.9883144e-06 -4.0074408e-06 -3.5886259e-06 -4.3688764e-06 -380.40982 0 380900 -380.40982 -380.40982 -1.536044e-08 3.8723121e-08 -1.7565711e-08 -6.7238729e-08 -380.40982 0 380966 -380.40982 -380.40982 5.367397e-09 5.1205562e-09 7.0479589e-09 3.933676e-09 -380.40982 0 Loop time of 2.33627 on 1 procs for 890 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 = -380.409135461 -380.409817102 -380.409817102 Force two-norm initial, final = 0.446619 8.43613e-12 Force max component initial, final = 0.396626 6.15714e-12 Final line search alpha, max atom move = 1 6.15714e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.052 | 2.052 | 2.052 | 0.0 | 87.83 Neigh | 0.04304 | 0.04304 | 0.04304 | 0.0 | 1.84 Comm | 0.089862 | 0.089862 | 0.089862 | 0.0 | 3.85 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.0010035 | 0.0010035 | 0.0010035 | 0.0 | 0.04 Other | | 0.1501 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35990 ave 35990 max 35990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35990 Ave neighs/atom = 310.259 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 : 380966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380966 -380.34723 -380.34723 -16.858564 -412.0805 154.67612 206.82869 -380.34723 0 381000 -380.34738 -380.34738 20.089553 35.068155 31.552007 -6.3515019 -380.34738 0 381100 -380.34738 -380.34738 -1.5873529 -1.8136773 2.3755741 -5.3239556 -380.34738 0 381200 -380.34738 -380.34738 -0.24408699 -2.3127793 0.75608689 0.82443147 -380.34738 0 381300 -380.34738 -380.34738 0.59259765 0.98595004 0.29403574 0.49780718 -380.34738 0 381400 -380.34738 -380.34738 0.0058489028 -0.0044050527 0.010330466 0.011621296 -380.34738 0 381500 -380.34738 -380.34738 -0.00041136481 -0.00046884767 -0.0030064526 0.0022412058 -380.34738 0 381600 -380.34738 -380.34738 -4.7482968e-06 1.0117369e-05 -1.9454531e-06 -2.2416806e-05 -380.34738 0 381700 -380.34738 -380.34738 -2.9349111e-08 -5.5047678e-07 -5.9142933e-07 1.0538588e-06 -380.34738 0 381744 -380.34738 -380.34738 4.4269138e-08 5.3291096e-08 4.7068499e-08 3.2447818e-08 -380.34738 0 Loop time of 2.56891 on 1 procs for 778 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 = -380.347227866 -380.34738331 -380.34738331 Force two-norm initial, final = 0.425441 7.25477e-11 Force max component initial, final = 0.359936 4.65605e-11 Final line search alpha, max atom move = 1 4.65605e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3271 | 2.3271 | 2.3271 | 0.0 | 90.59 Neigh | 0.021488 | 0.021488 | 0.021488 | 0.0 | 0.84 Comm | 0.047564 | 0.047564 | 0.047564 | 0.0 | 1.85 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.013171 | 0.013171 | 0.013171 | 0.0 | 0.51 Other | | 0.1594 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 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 : 381744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381744 -380.26897 -380.26897 -7.1529755 -445.5305 82.56176 341.50981 -380.26897 0 381800 -380.26937 -380.26937 -6.6257286 -5.4602274 -9.1748492 -5.2421092 -380.26937 0 381900 -380.26937 -380.26937 -2.6882746 0.31265261 -3.6709476 -4.7065288 -380.26937 0 382000 -380.26937 -380.26937 0.038065536 0.056203809 0.038725793 0.019267006 -380.26937 0 382100 -380.26937 -380.26937 0.00049333618 0.00052102147 0.00045961759 0.00049936947 -380.26937 0 382200 -380.26937 -380.26937 1.2417171e-08 1.1672353e-08 6.3855605e-09 1.91936e-08 -380.26937 0 382230 -380.26937 -380.26937 1.0161576e-07 1.4570267e-07 1.3894431e-07 2.020031e-08 -380.26937 0 Loop time of 1.49358 on 1 procs for 486 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 = -380.268966226 -380.269372979 -380.269372979 Force two-norm initial, final = 0.498614 1.8901e-10 Force max component initial, final = 0.389148 1.27301e-10 Final line search alpha, max atom move = 1 1.27301e-10 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2859 | 1.2859 | 1.2859 | 0.0 | 86.10 Neigh | 0.074302 | 0.074302 | 0.074302 | 0.0 | 4.97 Comm | 0.037969 | 0.037969 | 0.037969 | 0.0 | 2.54 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.01 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.04 Other | | 0.09461 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35970 ave 35970 max 35970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35970 Ave neighs/atom = 310.086 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 : 382230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382230 -380.18191 -380.18191 30.137055 -417.41841 42.914572 464.91501 -380.18191 0 382300 -380.18273 -380.18273 7.120918 -24.098051 3.6854453 41.77536 -380.18273 0 382400 -380.18276 -380.18276 -0.79529308 1.6504436 -3.1703371 -0.86598576 -380.18276 0 382500 -380.18276 -380.18276 -0.3024157 0.35385253 -0.483552 -0.77754762 -380.18276 0 382600 -380.18276 -380.18276 -0.091093749 -0.23318081 0.23350159 -0.27360203 -380.18276 0 382700 -380.18276 -380.18276 -0.041148622 -0.040995505 -0.066949299 -0.015501062 -380.18276 0 382800 -380.18276 -380.18276 0.040003697 0.021336248 0.028761012 0.069913831 -380.18276 0 382900 -380.18276 -380.18276 0.00084311101 0.0005921146 0.0031382945 -0.0012010761 -380.18276 0 383000 -380.18276 -380.18276 3.7284197e-06 3.6539617e-06 3.442118e-06 4.0891793e-06 -380.18276 0 383074 -380.18276 -380.18276 -4.618986e-08 -8.1638514e-08 5.9863499e-09 -6.2917415e-08 -380.18276 0 Loop time of 2.16301 on 1 procs for 844 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 = -380.181909946 -380.182756909 -380.182756909 Force two-norm initial, final = 0.554393 9.16305e-11 Force max component initial, final = 0.406077 7.1328e-11 Final line search alpha, max atom move = 1 7.1328e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.793 | 1.793 | 1.793 | 0.0 | 82.90 Neigh | 0.12375 | 0.12375 | 0.12375 | 0.0 | 5.72 Comm | 0.066904 | 0.066904 | 0.066904 | 0.0 | 3.09 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.013708 | 0.013708 | 0.013708 | 0.0 | 0.63 Other | | 0.1654 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 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 : 383074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383074 -380.09552 -380.09552 97.347551 -270.22448 45.673486 516.59365 -380.09552 0 383100 -380.0966 -380.0966 -41.19175 -55.211315 -8.5325743 -59.831362 -380.0966 0 383200 -380.09668 -380.09668 2.6133207 3.4614983 1.6491425 2.7293212 -380.09668 0 383300 -380.09668 -380.09668 -0.56631515 0.96165011 -1.5929544 -1.0676412 -380.09668 0 383400 -380.09668 -380.09668 0.13911649 0.11967249 0.19452752 0.10314946 -380.09668 0 383500 -380.09668 -380.09668 0.011913008 0.01392632 0.0077462367 0.014066467 -380.09668 0 383600 -380.09668 -380.09668 4.24593e-06 2.6053449e-05 -5.8781094e-06 -7.4375493e-06 -380.09668 0 383639 -380.09668 -380.09668 5.3170185e-08 9.9244902e-07 -2.5977035e-06 1.7647651e-06 -380.09668 0 Loop time of 1.13362 on 1 procs for 565 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 = -380.095518696 -380.096683896 -380.096683896 Force two-norm initial, final = 0.522985 4.72901e-09 Force max component initial, final = 0.451228 2.26919e-09 Final line search alpha, max atom move = 1 2.26919e-09 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97583 | 0.97583 | 0.97583 | 0.0 | 86.08 Neigh | 0.041431 | 0.041431 | 0.041431 | 0.0 | 3.65 Comm | 0.024846 | 0.024846 | 0.024846 | 0.0 | 2.19 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.06 Other | | 0.09075 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 383639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383639 -380.01902 -380.01902 110.24968 -182.13171 55.586239 457.29451 -380.01902 0 383700 -380.02003 -380.02003 3.5579315 1.7567903 0.48272435 8.4342798 -380.02003 0 383800 -380.02004 -380.02004 -0.33494684 -2.1373005 0.63401764 0.4984423 -380.02004 0 383900 -380.02004 -380.02004 -0.14169357 -0.24594078 -0.084577105 -0.094562813 -380.02004 0 384000 -380.02004 -380.02004 0.0020027905 0.0026133035 0.0030303961 0.00036467188 -380.02004 0 384092 -380.02004 -380.02004 -3.0543277e-06 -4.3685501e-06 -6.331408e-06 1.5369749e-06 -380.02004 0 Loop time of 0.989934 on 1 procs for 453 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.019016651 -380.020042141 -380.020042141 Force two-norm initial, final = 0.446063 6.94594e-09 Force max component initial, final = 0.399465 5.53129e-09 Final line search alpha, max atom move = 1 5.53129e-09 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85062 | 0.85062 | 0.85062 | 0.0 | 85.93 Neigh | 0.040245 | 0.040245 | 0.040245 | 0.0 | 4.07 Comm | 0.031664 | 0.031664 | 0.031664 | 0.0 | 3.20 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.05 Other | | 0.06677 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 384092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384092 -379.95685 -379.95685 21.754267 -288.71143 49.757236 304.21699 -379.95685 0 384100 -379.95724 -379.95724 1.7543138 -23.581537 28.236929 0.60754854 -379.95724 0 384200 -379.95736 -379.95736 -3.5438413 -5.7952027 0.38196577 -5.2182872 -379.95736 0 384300 -379.95736 -379.95736 -0.78766788 0.67354613 -1.3884277 -1.648122 -379.95736 0 384400 -379.95736 -379.95736 -0.052384833 -0.010799841 -0.085896652 -0.060458007 -379.95736 0 384500 -379.95736 -379.95736 -0.0015582819 -0.0017458105 -0.00073376512 -0.0021952702 -379.95736 0 384600 -379.95736 -379.95736 -8.9236311e-06 -2.6482694e-05 -7.7668126e-06 7.4786134e-06 -379.95736 0 384700 -379.95736 -379.95736 -2.0997029e-08 2.44834e-07 -2.9816592e-07 -9.6591641e-09 -379.95736 0 384751 -379.95736 -379.95736 -2.2979837e-08 -3.1743848e-08 -1.0348754e-08 -2.6846909e-08 -379.95736 0 Loop time of 1.85318 on 1 procs for 659 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 = -379.956849079 -379.957363386 -379.957363386 Force two-norm initial, final = 0.376718 3.85112e-11 Force max component initial, final = 0.265771 2.77374e-11 Final line search alpha, max atom move = 1 2.77374e-11 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6484 | 1.6484 | 1.6484 | 0.0 | 88.95 Neigh | 0.024504 | 0.024504 | 0.024504 | 0.0 | 1.32 Comm | 0.055601 | 0.055601 | 0.055601 | 0.0 | 3.00 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 0.04 Other | | 0.1238 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 384751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384751 -379.91073 -379.91073 -34.379879 -308.06801 32.092702 172.83567 -379.91073 0 384800 -379.91091 -379.91091 -1.1682084 3.81472 2.7340807 -10.053426 -379.91091 0 384900 -379.91091 -379.91091 0.10966114 -0.69440072 0.54964882 0.47373531 -379.91091 0 385000 -379.91091 -379.91091 -0.021480451 0.022007766 -0.047177547 -0.039271572 -379.91091 0 385100 -379.91091 -379.91091 -0.0011692688 -0.011214638 0.0017363623 0.0059704697 -379.91091 0 385200 -379.91091 -379.91091 -1.1468292e-06 -1.1103778e-06 -1.1144784e-06 -1.2156314e-06 -379.91091 0 385300 -379.91091 -379.91091 1.2722103e-08 3.2817773e-09 8.5761567e-09 2.6308376e-08 -379.91091 0 385340 -379.91091 -379.91091 1.893269e-09 1.2667622e-09 2.1221097e-09 2.290935e-09 -379.91091 0 Loop time of 1.79151 on 1 procs for 589 steps with 116 atoms 60.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.910727751 -379.910912384 -379.910912384 Force two-norm initial, final = 0.312803 4.56211e-12 Force max component initial, final = 0.269143 2.00123e-12 Final line search alpha, max atom move = 1 2.00123e-12 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6066 | 1.6066 | 1.6066 | 0.0 | 89.68 Neigh | 0.041472 | 0.041472 | 0.041472 | 0.0 | 2.31 Comm | 0.040574 | 0.040574 | 0.040574 | 0.0 | 2.26 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.0006597 | 0.0006597 | 0.0006597 | 0.0 | 0.04 Other | | 0.1021 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 385340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385340 -379.88442 -379.88442 -26.610005 -168.24978 6.1125363 82.307226 -379.88442 0 385400 -379.88446 -379.88446 -1.4968172 -1.5859682 -1.2658092 -1.6386743 -379.88446 0 385500 -379.88446 -379.88446 0.077148561 -0.11888208 0.18064632 0.16968144 -379.88446 0 385600 -379.88446 -379.88446 -0.001204415 -0.0072564199 1.777052e-06 0.0036413978 -379.88446 0 385700 -379.88446 -379.88446 1.9730732e-05 1.9288863e-05 2.0479084e-05 1.942425e-05 -379.88446 0 385800 -379.88446 -379.88446 -1.2992692e-07 -1.164401e-07 -1.205627e-08 -2.6128438e-07 -379.88446 0 385900 -379.88446 -379.88446 -6.1390926e-10 7.5589906e-10 4.6112261e-09 -7.208853e-09 -379.88446 0 386000 -379.88446 -379.88446 -2.782551e-10 -1.4536261e-09 1.0230699e-09 -4.0420909e-10 -379.88446 0 386008 -379.88446 -379.88446 7.310802e-10 1.452697e-09 -1.6913303e-09 2.4318739e-09 -379.88446 0 Loop time of 2.02906 on 1 procs for 668 steps with 116 atoms 59.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.884421195 -379.884459043 -379.884459043 Force two-norm initial, final = 0.164638 3.09687e-12 Force max component initial, final = 0.146989 2.12443e-12 Final line search alpha, max atom move = 1 2.12443e-12 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8942 | 1.8942 | 1.8942 | 0.0 | 93.36 Neigh | 0.0094161 | 0.0094161 | 0.0094161 | 0.0 | 0.46 Comm | 0.042403 | 0.042403 | 0.042403 | 0.0 | 2.09 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00091076 | 0.00091076 | 0.00091076 | 0.0 | 0.04 Other | | 0.08189 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 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 : 386008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386008 -379.88091 -379.88091 0.66921385 22.656471 -22.012088 1.363258 -379.88091 0 386100 -379.88092 -379.88092 -0.91750262 -0.72756538 -1.4478079 -0.57713455 -379.88092 0 386200 -379.88092 -379.88092 0.35632717 0.52107003 0.98835791 -0.44044644 -379.88092 0 386300 -379.88092 -379.88092 -0.21225901 -0.016121041 -0.14950549 -0.47115048 -379.88092 0 386400 -379.88092 -379.88092 0.049790854 -0.087768273 0.35894669 -0.12180586 -379.88092 0 386500 -379.88092 -379.88092 0.0015785478 0.00064023293 0.0018348781 0.0022605325 -379.88092 0 386600 -379.88092 -379.88092 -5.5575311e-05 -5.3668313e-05 7.2855139e-05 -0.00018591276 -379.88092 0 386700 -379.88092 -379.88092 2.2899769e-07 3.1053855e-09 -4.352323e-07 1.11912e-06 -379.88092 0 386800 -379.88092 -379.88092 4.4537527e-09 4.5637709e-09 4.8782248e-09 3.9192623e-09 -379.88092 0 386871 -379.88092 -379.88092 2.0553989e-09 2.3752676e-09 5.6503014e-09 -1.8593722e-09 -379.88092 0 Loop time of 2.3792 on 1 procs for 863 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 = -379.880914501 -379.880923861 -379.880923861 Force two-norm initial, final = 0.0300169 6.10817e-12 Force max component initial, final = 0.0197933 4.9363e-12 Final line search alpha, max atom move = 1 4.9363e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1619 | 2.1619 | 2.1619 | 0.0 | 90.87 Neigh | 0.0031521 | 0.0031521 | 0.0031521 | 0.0 | 0.13 Comm | 0.070957 | 0.070957 | 0.070957 | 0.0 | 2.98 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.001055 | 0.001055 | 0.001055 | 0.0 | 0.04 Other | | 0.142 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 386871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386871 -379.90073 -379.90073 14.104537 180.96885 -45.354219 -93.301019 -379.90073 0 386900 -379.90084 -379.90084 7.9074239 3.1842956 11.993991 8.5439848 -379.90084 0 387000 -379.90085 -379.90085 -3.7786985 -5.762731 -6.6441807 1.0708162 -379.90085 0 387100 -379.90085 -379.90085 -0.12430387 0.18200747 0.63149181 -1.1864109 -379.90085 0 387200 -379.90085 -379.90085 -0.040489366 -0.27972991 -0.18732659 0.34558841 -379.90085 0 387300 -379.90085 -379.90085 0.034006721 0.051452554 0.020357755 0.030209854 -379.90085 0 387400 -379.90085 -379.90085 0.018938782 0.030833163 0.014060582 0.011922602 -379.90085 0 387500 -379.90085 -379.90085 0.0034867326 0.0085189742 -0.0024479371 0.0043891607 -379.90085 0 387528 -379.90085 -379.90085 0.004449697 0.00121969 0.006310043 0.0058193581 -379.90085 0 Loop time of 1.81386 on 1 procs for 657 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 = -379.900730518 -379.900848449 -379.900848449 Force two-norm initial, final = 0.185752 7.65508e-06 Force max component initial, final = 0.158098 5.51272e-06 Final line search alpha, max atom move = 1 5.51272e-06 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5913 | 1.5913 | 1.5913 | 0.0 | 87.73 Neigh | 0.037701 | 0.037701 | 0.037701 | 0.0 | 2.08 Comm | 0.039921 | 0.039921 | 0.039921 | 0.0 | 2.20 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.04 Other | | 0.144 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 387528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387528 -379.9427 -379.9427 -27.460972 201.08625 -58.114877 -225.35429 -379.9427 0 387600 -379.94315 -379.94315 6.0273099 -12.304666 2.7080498 27.678546 -379.94315 0 387700 -379.94317 -379.94317 0.0026239793 1.0366343 -2.5304152 1.5016529 -379.94317 0 387800 -379.94317 -379.94317 0.037075358 0.1934222 -0.011935622 -0.070260508 -379.94317 0 387900 -379.94317 -379.94317 -0.0050594761 -0.0047977736 -0.0049303814 -0.0054502733 -379.94317 0 388000 -379.94317 -379.94317 -0.00022128989 0.0012956213 0.00045781455 -0.0024173055 -379.94317 0 388100 -379.94317 -379.94317 -0.00020287291 -0.00043249045 2.6239716e-05 -0.000202368 -379.94317 0 388135 -379.94317 -379.94317 4.4438647e-05 4.1447347e-05 6.1826423e-05 3.0042171e-05 -379.94317 0 Loop time of 2.44 on 1 procs for 607 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 = -379.942696062 -379.943168147 -379.943168147 Force two-norm initial, final = 0.2772 8.83099e-08 Force max component initial, final = 0.196871 5.40089e-08 Final line search alpha, max atom move = 1 5.40089e-08 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0947 | 2.0947 | 2.0947 | 0.0 | 85.85 Neigh | 0.17859 | 0.17859 | 0.17859 | 0.0 | 7.32 Comm | 0.054085 | 0.054085 | 0.054085 | 0.0 | 2.22 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.03 Other | | 0.1117 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 388135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388135 -380.00618 -380.00618 -102.80995 120.85281 -59.195795 -370.08687 -380.00618 0 388200 -380.00722 -380.00722 7.0550595 -24.884276 36.614428 9.4350267 -380.00722 0 388300 -380.00726 -380.00726 0.097897721 0.91877612 -0.50566972 -0.11941324 -380.00726 0 388400 -380.00726 -380.00726 0.19654513 -0.13073209 0.051839185 0.6685283 -380.00726 0 388500 -380.00726 -380.00726 0.0046312738 0.043680887 0.017691991 -0.047479057 -380.00726 0 388562 -380.00726 -380.00726 0.0010712829 0.00067483419 0.0016951329 0.0008438817 -380.00726 0 Loop time of 1.75223 on 1 procs for 427 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 = -380.006182204 -380.007255968 -380.007255968 Force two-norm initial, final = 0.358367 1.76384e-06 Force max component initial, final = 0.323285 1.48049e-06 Final line search alpha, max atom move = 1 1.48049e-06 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4308 | 1.4308 | 1.4308 | 0.0 | 81.66 Neigh | 0.18926 | 0.18926 | 0.18926 | 0.0 | 10.80 Comm | 0.033568 | 0.033568 | 0.033568 | 0.0 | 1.92 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00052643 | 0.00052643 | 0.00052643 | 0.0 | 0.03 Other | | 0.09796 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 388562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388562 -380.08768 -380.08768 -68.498576 242.32562 -47.822649 -399.9987 -380.08768 0 388600 -380.08878 -380.08878 -60.300519 -15.148185 -101.57706 -64.176308 -380.08878 0 388700 -380.08883 -380.08883 0.18291448 1.894004 -1.0945582 -0.25070236 -380.08883 0 388800 -380.08883 -380.08883 -0.64316609 -0.9670799 1.7406667 -2.703085 -380.08883 0 388900 -380.08883 -380.08883 0.44615681 0.41097357 0.40984347 0.51765337 -380.08883 0 389000 -380.08883 -380.08883 0.016155982 -0.016493376 0.059857937 0.0051033852 -380.08883 0 389100 -380.08883 -380.08883 0.00021061477 0.00036945059 -0.00028961707 0.0005520108 -380.08883 0 389200 -380.08883 -380.08883 4.4608044e-05 5.9478781e-05 1.449577e-05 5.9849582e-05 -380.08883 0 389300 -380.08883 -380.08883 6.2027049e-07 6.6901237e-07 6.1898085e-07 5.7281825e-07 -380.08883 0 389400 -380.08883 -380.08883 1.6177618e-08 2.6895934e-08 1.0738759e-08 1.0898162e-08 -380.08883 0 389458 -380.08883 -380.08883 4.4499198e-10 3.14034e-09 -2.6066873e-09 8.0132323e-10 -380.08883 0 Loop time of 2.99398 on 1 procs for 896 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 = -380.087684776 -380.088831575 -380.088831575 Force two-norm initial, final = 0.4236 4.91579e-12 Force max component initial, final = 0.349355 2.74192e-12 Final line search alpha, max atom move = 1 2.74192e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5617 | 2.5617 | 2.5617 | 0.0 | 85.56 Neigh | 0.056205 | 0.056205 | 0.056205 | 0.0 | 1.88 Comm | 0.083664 | 0.083664 | 0.083664 | 0.0 | 2.79 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.0010607 | 0.0010607 | 0.0010607 | 0.0 | 0.04 Other | | 0.2911 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 389458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389458 -380.17695 -380.17695 30.804031 450.29407 -45.896162 -311.98581 -380.17695 0 389500 -380.1776 -380.1776 -3.3038094 -6.59014 10.344066 -13.665354 -380.1776 0 389600 -380.17764 -380.17764 2.967746 5.8951573 2.1334831 0.87459746 -380.17764 0 389700 -380.17764 -380.17764 -1.0817797 0.80778942 -1.5071567 -2.5459719 -380.17764 0 389800 -380.17764 -380.17764 1.8473598 1.908579 1.573174 2.0603263 -380.17764 0 389900 -380.17764 -380.17764 -0.3369843 -0.50823711 -0.20928494 -0.29343084 -380.17764 0 390000 -380.17764 -380.17764 0.00087612223 -0.0032369326 0.00061583574 0.0052494635 -380.17764 0 390089 -380.17764 -380.17764 -2.5632279e-06 -2.2095043e-06 -4.3775424e-06 -1.102637e-06 -380.17764 0 Loop time of 1.37005 on 1 procs for 631 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 = -380.176954221 -380.17763803 -380.17763803 Force two-norm initial, final = 0.486671 5.37939e-09 Force max component initial, final = 0.393229 3.82302e-09 Final line search alpha, max atom move = 1 3.82302e-09 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1996 | 1.1996 | 1.1996 | 0.0 | 87.56 Neigh | 0.058093 | 0.058093 | 0.058093 | 0.0 | 4.24 Comm | 0.028214 | 0.028214 | 0.028214 | 0.0 | 2.06 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.05 Other | | 0.08319 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 390089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390089 -380.26224 -380.26224 90.885057 527.91604 -85.232625 -170.02824 -380.26224 0 390100 -380.26244 -380.26244 -14.799148 -17.146489 -97.05168 69.800724 -380.26244 0 390200 -380.26249 -380.26249 -4.1714297 -5.7348924 -2.9805935 -3.7988031 -380.26249 0 390300 -380.26249 -380.26249 1.2732807 1.1710767 1.4060027 1.2427626 -380.26249 0 390400 -380.26249 -380.26249 -0.016514032 0.25668909 -0.14996804 -0.15626314 -380.26249 0 390500 -380.26249 -380.26249 -0.0010322903 -0.014738574 0.0039672995 0.0076744038 -380.26249 0 390600 -380.26249 -380.26249 -1.4185262e-05 2.3226667e-05 -3.2073914e-05 -3.3708539e-05 -380.26249 0 390678 -380.26249 -380.26249 -5.5546327e-08 3.6122321e-07 -5.8424462e-07 5.6382431e-08 -380.26249 0 Loop time of 2.12774 on 1 procs for 589 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.262238142 -380.262489371 -380.262489371 Force two-norm initial, final = 0.49182 6.65706e-10 Force max component initial, final = 0.461 5.10288e-10 Final line search alpha, max atom move = 1 5.10288e-10 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.946 | 1.946 | 1.946 | 0.0 | 91.46 Neigh | 0.022877 | 0.022877 | 0.022877 | 0.0 | 1.08 Comm | 0.038123 | 0.038123 | 0.038123 | 0.0 | 1.79 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.03 Other | | 0.1198 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35954 ave 35954 max 35954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35954 Ave neighs/atom = 309.948 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 : 390678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390678 -380.33439 -380.33439 110.29757 516.98934 -150.98152 -35.115124 -380.33439 0 390700 -380.33449 -380.33449 -8.6361836 1.0971224 -1.1932152 -25.812458 -380.33449 0 390800 -380.33449 -380.33449 -0.060343312 0.12569235 0.089536915 -0.3962592 -380.33449 0 390900 -380.33449 -380.33449 -0.0080845326 -0.20977337 -0.017265712 0.20278548 -380.33449 0 391000 -380.33449 -380.33449 0.0568302 0.016567639 0.14016923 0.013753733 -380.33449 0 391100 -380.33449 -380.33449 0.021145016 0.028124321 0.018376997 0.01693373 -380.33449 0 391101 -380.33449 -380.33449 -0.0017310995 -0.003318144 -0.0021383349 0.00026318038 -380.33449 0 Loop time of 1.61612 on 1 procs for 423 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 = -380.334393422 -380.334491968 -380.334491968 Force two-norm initial, final = 0.471438 1.04692e-05 Force max component initial, final = 0.451478 2.89693e-06 Final line search alpha, max atom move = 1 2.89693e-06 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4662 | 1.4662 | 1.4662 | 0.0 | 90.72 Neigh | 0.0051043 | 0.0051043 | 0.0051043 | 0.0 | 0.32 Comm | 0.030866 | 0.030866 | 0.030866 | 0.0 | 1.91 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.03 Other | | 0.1133 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35962 ave 35962 max 35962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35962 Ave neighs/atom = 310.017 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 : 391101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391101 -380.38696 -380.38696 88.819722 449.24774 -226.22871 43.440144 -380.38696 0 391200 -380.38705 -380.38705 0.15841766 1.7195625 -0.88912587 -0.35518369 -380.38705 0 391300 -380.38705 -380.38705 -0.16217559 -1.4655667 -0.094471858 1.0735118 -380.38705 0 391400 -380.38705 -380.38705 0.052985075 -0.89869767 0.12161352 0.93603937 -380.38705 0 391500 -380.38705 -380.38705 0.019704618 0.11073222 -0.10066256 0.049044194 -380.38705 0 391600 -380.38705 -380.38705 -0.037986191 -0.018120803 -0.057028389 -0.038809382 -380.38705 0 391623 -380.38705 -380.38705 -0.048603717 -0.032102436 -0.051926055 -0.06178266 -380.38705 0 Loop time of 1.72993 on 1 procs for 522 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 = -380.386958131 -380.387049354 -380.387049354 Force two-norm initial, final = 0.441083 8.12554e-05 Force max component initial, final = 0.392348 5.39613e-05 Final line search alpha, max atom move = 1 5.39613e-05 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5971 | 1.5971 | 1.5971 | 0.0 | 92.32 Neigh | 0.0060904 | 0.0060904 | 0.0060904 | 0.0 | 0.35 Comm | 0.035359 | 0.035359 | 0.035359 | 0.0 | 2.04 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.03 Other | | 0.09062 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 391623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391623 -380.41687 -380.41687 60.038319 360.87135 -255.05451 74.298122 -380.41687 0 391700 -380.41695 -380.41695 1.8225824 3.3303808 5.26596 -3.1285938 -380.41695 0 391800 -380.41696 -380.41696 2.0393388 1.9373171 2.4555486 1.7251507 -380.41696 0 391900 -380.41696 -380.41696 -0.098024368 -0.13404816 -0.40666072 0.24663579 -380.41696 0 392000 -380.41696 -380.41696 0.019278457 0.017660692 0.025242024 0.014932655 -380.41696 0 392100 -380.41696 -380.41696 0.009335239 0.0047316368 0.0092955933 0.013978487 -380.41696 0 392200 -380.41696 -380.41696 -0.00010835361 -0.003793398 0.00019708697 0.0032712502 -380.41696 0 392300 -380.41696 -380.41696 -0.0055434629 -0.0053411707 -0.0060799025 -0.0052093153 -380.41696 0 392400 -380.41696 -380.41696 1.5617349e-06 1.4743728e-06 1.6617862e-06 1.5490457e-06 -380.41696 0 392455 -380.41696 -380.41696 -2.4097788e-08 -7.0926701e-07 4.9856821e-07 1.3840543e-07 -380.41696 0 Loop time of 1.75104 on 1 procs for 832 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 = -380.416865479 -380.416955689 -380.416955689 Force two-norm initial, final = 0.39174 7.72794e-10 Force max component initial, final = 0.315185 6.19353e-10 Final line search alpha, max atom move = 1 6.19353e-10 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5702 | 1.5702 | 1.5702 | 0.0 | 89.67 Neigh | 0.013118 | 0.013118 | 0.013118 | 0.0 | 0.75 Comm | 0.057115 | 0.057115 | 0.057115 | 0.0 | 3.26 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00088358 | 0.00088358 | 0.00088358 | 0.0 | 0.05 Other | | 0.1095 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 392455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392455 -380.42443 -380.42443 40.369886 265.72328 -229.29917 84.685548 -380.42443 0 392500 -380.42451 -380.42451 -8.845347 -9.9137255 -6.369778 -10.252537 -380.42451 0 392600 -380.42451 -380.42451 -2.0800638 -2.2042204 -1.9792817 -2.0566893 -380.42451 0 392700 -380.42451 -380.42451 -0.01685844 -0.034438265 -0.030756834 0.014619778 -380.42451 0 392800 -380.42451 -380.42451 -0.0011542162 -0.0037178674 0.004290693 -0.0040354742 -380.42451 0 392900 -380.42451 -380.42451 -2.3117656e-06 -2.6765019e-06 -2.192901e-06 -2.0658941e-06 -380.42451 0 392994 -380.42451 -380.42451 -2.0238842e-08 -4.9626087e-08 2.0032206e-09 -1.3093658e-08 -380.42451 0 Loop time of 1.27856 on 1 procs for 539 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 = -380.42443432 -380.424514944 -380.424514944 Force two-norm initial, final = 0.31597 4.6636e-11 Force max component initial, final = 0.232094 4.33394e-11 Final line search alpha, max atom move = 1 4.33394e-11 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1233 | 1.1233 | 1.1233 | 0.0 | 87.86 Neigh | 0.0097783 | 0.0097783 | 0.0097783 | 0.0 | 0.76 Comm | 0.066685 | 0.066685 | 0.066685 | 0.0 | 5.22 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.05 Other | | 0.07805 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 392994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392994 -380.41133 -380.41133 24.866837 147.51859 -176.61098 103.6929 -380.41133 0 393000 -380.41138 -380.41138 -2.4419485 -0.20015406 0.09280335 -7.2184947 -380.41138 0 393100 -380.4114 -380.4114 0.059580776 0.12571678 0.064983266 -0.011957716 -380.4114 0 393200 -380.4114 -380.4114 0.056247513 -0.027573838 0.11047932 0.085837053 -380.4114 0 393300 -380.4114 -380.4114 0.0015190512 0.00066184169 0.0018949687 0.0020003431 -380.4114 0 393400 -380.4114 -380.4114 -1.563526e-06 -1.6713057e-06 -1.412073e-06 -1.6071993e-06 -380.4114 0 393500 -380.4114 -380.4114 -1.852809e-09 -4.9447035e-09 -2.4221322e-09 1.8084087e-09 -380.4114 0 393533 -380.4114 -380.4114 -2.2051155e-08 -2.3720788e-08 -2.4807564e-08 -1.7625113e-08 -380.4114 0 Loop time of 1.80383 on 1 procs for 539 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 = -380.411326899 -380.41140491 -380.41140491 Force two-norm initial, final = 0.221663 3.40733e-11 Force max component initial, final = 0.154266 2.16726e-11 Final line search alpha, max atom move = 1 2.16726e-11 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5866 | 1.5866 | 1.5866 | 0.0 | 87.96 Neigh | 0.024266 | 0.024266 | 0.024266 | 0.0 | 1.35 Comm | 0.084266 | 0.084266 | 0.084266 | 0.0 | 4.67 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.04 Other | | 0.1079 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 393533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393533 -380.37919 -380.37919 16.861834 26.889445 -115.25653 138.95258 -380.37919 0 393600 -380.37928 -380.37928 3.1495837 -6.8551529 3.6990767 12.604827 -380.37928 0 393700 -380.37928 -380.37928 0.42507985 1.6880777 -0.059196418 -0.35364167 -380.37928 0 393800 -380.37928 -380.37928 0.018551424 0.032226699 0.01154166 0.011885912 -380.37928 0 393900 -380.37928 -380.37928 3.6176467e-05 0.00030303876 -0.00029063286 9.6123504e-05 -380.37928 0 394000 -380.37928 -380.37928 7.0117606e-08 7.5448665e-08 3.1265312e-07 -1.7774897e-07 -380.37928 0 394100 -380.37928 -380.37928 -4.7023563e-09 -4.8888574e-09 -5.9112341e-09 -3.3069773e-09 -380.37928 0 394139 -380.37928 -380.37928 -1.5227572e-09 -2.87628e-09 7.7726316e-11 -1.769718e-09 -380.37928 0 Loop time of 1.73248 on 1 procs for 606 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 = -380.379188347 -380.379284136 -380.379284136 Force two-norm initial, final = 0.161749 3.67063e-12 Force max component initial, final = 0.121377 2.51252e-12 Final line search alpha, max atom move = 1 2.51252e-12 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6001 | 1.6001 | 1.6001 | 0.0 | 92.36 Neigh | 0.020241 | 0.020241 | 0.020241 | 0.0 | 1.17 Comm | 0.027175 | 0.027175 | 0.027175 | 0.0 | 1.57 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 0.04 Other | | 0.08402 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 394139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394139 -380.3293 -380.3293 6.1379516 -98.307831 -53.415656 170.13734 -380.3293 0 394200 -380.32941 -380.32941 -6.8806279 1.9319736 -22.603878 0.030020957 -380.32941 0 394300 -380.32942 -380.32942 1.7238189 1.7469445 1.0515322 2.37298 -380.32942 0 394400 -380.32942 -380.32942 0.66678581 0.45248691 0.52301687 1.0248537 -380.32942 0 394500 -380.32942 -380.32942 0.17992527 0.16265467 0.21655105 0.16057008 -380.32942 0 394600 -380.32942 -380.32942 0.0019994622 -0.0010743896 0.0080162587 -0.00094348252 -380.32942 0 394700 -380.32942 -380.32942 -3.67837e-05 9.2255543e-05 -0.00024800114 4.5394499e-05 -380.32942 0 394800 -380.32942 -380.32942 -1.9204529e-06 -4.1549263e-06 3.1606146e-07 -1.9224939e-06 -380.32942 0 394887 -380.32942 -380.32942 -1.0384606e-08 -4.896305e-08 -1.0743325e-07 1.2524248e-07 -380.32942 0 Loop time of 2.62725 on 1 procs for 748 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 = -380.329297484 -380.329417261 -380.329417261 Force two-norm initial, final = 0.180535 1.83194e-10 Force max component initial, final = 0.148622 1.09395e-10 Final line search alpha, max atom move = 1 1.09395e-10 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4105 | 2.4105 | 2.4105 | 0.0 | 91.75 Neigh | 0.02895 | 0.02895 | 0.02895 | 0.0 | 1.10 Comm | 0.032605 | 0.032605 | 0.032605 | 0.0 | 1.24 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.0009129 | 0.0009129 | 0.0009129 | 0.0 | 0.03 Other | | 0.1541 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 394887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394887 -380.26218 -380.26218 2.9248465 -200.18316 2.4675874 206.49011 -380.26218 0 394900 -380.26232 -380.26232 1.3982053 12.940667 -41.064569 32.318517 -380.26232 0 395000 -380.26235 -380.26235 0.7793174 2.8963677 -1.07926 0.52084453 -380.26235 0 395100 -380.26235 -380.26235 -0.30945052 -0.085187426 -0.2813073 -0.56185684 -380.26235 0 395200 -380.26235 -380.26235 -0.005742396 0.023962452 -0.021423723 -0.019765917 -380.26235 0 395300 -380.26235 -380.26235 -0.00046771753 0.0029494694 -0.0039910057 -0.00036161625 -380.26235 0 395400 -380.26235 -380.26235 1.4072611e-06 2.850818e-06 -1.7024196e-06 3.073385e-06 -380.26235 0 395500 -380.26235 -380.26235 -6.5799337e-10 7.0202808e-09 -7.4192775e-09 -1.5749834e-09 -380.26235 0 395594 -380.26235 -380.26235 2.6274926e-09 2.4261835e-09 3.6390286e-09 1.8172658e-09 -380.26235 0 Loop time of 1.64605 on 1 procs for 707 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.262177452 -380.262351622 -380.262351622 Force two-norm initial, final = 0.254163 4.76128e-12 Force max component initial, final = 0.180381 3.17882e-12 Final line search alpha, max atom move = 1 3.17882e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4606 | 1.4606 | 1.4606 | 0.0 | 88.73 Neigh | 0.042236 | 0.042236 | 0.042236 | 0.0 | 2.57 Comm | 0.030988 | 0.030988 | 0.030988 | 0.0 | 1.88 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.05 Other | | 0.1112 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 395594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395594 -380.178 -380.178 12.950466 -274.36782 44.982628 268.23659 -380.178 0 395600 -380.17823 -380.17823 -21.381925 26.856383 -47.75636 -43.245798 -380.17823 0 395700 -380.17833 -380.17833 -0.45280534 -0.7580804 -1.1452631 0.5449275 -380.17833 0 395800 -380.17833 -380.17833 -0.031976241 -0.034995666 -0.053219926 -0.007713132 -380.17833 0 395900 -380.17833 -380.17833 -0.00098561885 0.0044120803 -0.0093341576 0.0019652208 -380.17833 0 396000 -380.17833 -380.17833 -1.9840637e-05 -5.7983586e-05 2.8492596e-06 -4.3875847e-06 -380.17833 0 396100 -380.17833 -380.17833 -8.9776365e-08 -1.6279617e-07 -2.7663718e-08 -7.8869205e-08 -380.17833 0 396137 -380.17833 -380.17833 -2.0665576e-08 -2.1975412e-08 -2.3219553e-08 -1.6801763e-08 -380.17833 0 Loop time of 1.4281 on 1 procs for 543 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 = -380.177996788 -380.178326249 -380.178326249 Force two-norm initial, final = 0.342329 4.53226e-11 Force max component initial, final = 0.23968 2.02827e-11 Final line search alpha, max atom move = 1 2.02827e-11 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2685 | 1.2685 | 1.2685 | 0.0 | 88.82 Neigh | 0.054518 | 0.054518 | 0.054518 | 0.0 | 3.82 Comm | 0.026605 | 0.026605 | 0.026605 | 0.0 | 1.86 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.05 Other | | 0.07762 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 396137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396137 -380.07789 -380.07789 15.478331 -368.34225 59.757808 355.01944 -380.07789 0 396200 -380.07857 -380.07857 2.2074853 6.4803974 -1.4709816 1.61304 -380.07857 0 396300 -380.07859 -380.07859 -0.46928084 0.52543884 0.7769935 -2.7102749 -380.07859 0 396400 -380.07859 -380.07859 0.024099771 0.02173327 0.39000893 -0.33944289 -380.07859 0 396500 -380.07859 -380.07859 -0.30190657 -0.37521084 -0.60578255 0.075273689 -380.07859 0 396600 -380.07859 -380.07859 0.00095580006 -0.0037929018 0.0033002532 0.0033600489 -380.07859 0 396655 -380.07859 -380.07859 -0.0003024102 -9.954438e-05 -0.0011203728 0.00031268664 -380.07859 0 Loop time of 1.44797 on 1 procs for 518 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.077894345 -380.078585935 -380.078585935 Force two-norm initial, final = 0.45843 1.36803e-06 Force max component initial, final = 0.32178 9.78664e-07 Final line search alpha, max atom move = 1 9.78664e-07 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2625 | 1.2625 | 1.2625 | 0.0 | 87.19 Neigh | 0.041643 | 0.041643 | 0.041643 | 0.0 | 2.88 Comm | 0.044773 | 0.044773 | 0.044773 | 0.0 | 3.09 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.04 Other | | 0.09826 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 396655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396655 -379.96535 -379.96535 13.620337 -448.72286 58.200162 431.38371 -379.96535 0 396700 -379.96652 -379.96652 16.632415 7.292396 28.416106 14.188742 -379.96652 0 396800 -379.96655 -379.96655 0.60052852 -2.1946346 1.1112562 2.884964 -379.96655 0 396900 -379.96655 -379.96655 0.12337474 0.24261716 0.56421382 -0.43670676 -379.96655 0 397000 -379.96655 -379.96655 -0.04420963 -0.044519414 -0.056887555 -0.031221921 -379.96655 0 397100 -379.96655 -379.96655 9.5875847e-05 6.3797228e-05 0.00013199999 9.1830327e-05 -379.96655 0 397200 -379.96655 -379.96655 -9.6535359e-07 -1.3802968e-06 -2.3323648e-07 -1.2825275e-06 -379.96655 0 397300 -379.96655 -379.96655 9.8202445e-09 1.077095e-08 6.4741551e-09 1.2215629e-08 -379.96655 0 397332 -379.96655 -379.96655 9.2788105e-10 -1.9627505e-09 2.728171e-10 4.4735766e-09 -379.96655 0 Loop time of 2.34655 on 1 procs for 677 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 = -379.965350485 -379.966546474 -379.966546474 Force two-norm initial, final = 0.558785 5.72774e-12 Force max component initial, final = 0.392011 3.90744e-12 Final line search alpha, max atom move = 1 3.90744e-12 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0525 | 2.0525 | 2.0525 | 0.0 | 87.47 Neigh | 0.046414 | 0.046414 | 0.046414 | 0.0 | 1.98 Comm | 0.030225 | 0.030225 | 0.030225 | 0.0 | 1.29 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 0.04 Other | | 0.2163 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 397332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397332 -379.84774 -379.84774 58.844192 -381.82127 73.991304 484.36254 -379.84774 0 397400 -379.8494 -379.8494 -5.1275463 -10.47835 7.4596654 -12.363954 -379.8494 0 397500 -379.84942 -379.84942 0.20898613 -5.2488032 7.4320757 -1.5563142 -379.84942 0 397600 -379.84942 -379.84942 0.47255712 0.74111768 -0.80639538 1.4829491 -379.84942 0 397700 -379.84942 -379.84942 -0.13238587 -0.11454017 -0.10122018 -0.18139725 -379.84942 0 397800 -379.84942 -379.84942 0.0082573602 -0.0061766413 0.015849785 0.015098937 -379.84942 0 397900 -379.84942 -379.84942 -0.00025702678 -0.00051274303 -0.00035247065 9.4133323e-05 -379.84942 0 398000 -379.84942 -379.84942 -4.3432162e-05 -1.8966188e-05 3.3967796e-05 -0.00014529809 -379.84942 0 398100 -379.84942 -379.84942 -2.6667566e-08 -3.4708847e-08 -2.5303369e-08 -1.9990482e-08 -379.84942 0 398177 -379.84942 -379.84942 -8.3631044e-10 1.1321914e-09 -4.7540562e-09 1.1129335e-09 -379.84942 0 Loop time of 3.50718 on 1 procs for 845 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 = -379.84774134 -379.849418033 -379.849418033 Force two-norm initial, final = 0.560705 5.11932e-12 Force max component initial, final = 0.423162 4.15327e-12 Final line search alpha, max atom move = 1 4.15327e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0647 | 3.0647 | 3.0647 | 0.0 | 87.38 Neigh | 0.12436 | 0.12436 | 0.12436 | 0.0 | 3.55 Comm | 0.071265 | 0.071265 | 0.071265 | 0.0 | 2.03 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.016772 | 0.016772 | 0.016772 | 0.0 | 0.48 Other | | 0.2299 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 398177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398177 -379.73533 -379.73533 117.02345 -238.48687 82.221089 507.33614 -379.73533 0 398200 -379.73711 -379.73711 11.700365 0.8588383 67.808651 -33.566395 -379.73711 0 398300 -379.73728 -379.73728 2.6726012 1.1139888 3.4344973 3.4693174 -379.73728 0 398400 -379.73728 -379.73728 -0.17221006 -0.63882368 0.038993007 0.083200489 -379.73728 0 398500 -379.73728 -379.73728 -0.18170182 -1.2012831 0.30590732 0.35027036 -379.73728 0 398600 -379.73728 -379.73728 -0.0059619312 -0.01004628 -0.010245176 0.002405663 -379.73728 0 398700 -379.73728 -379.73728 0.0040412354 0.023995539 0.0036580122 -0.015529845 -379.73728 0 398800 -379.73728 -379.73728 -9.4168382e-06 0.00017284423 -0.0003832762 0.00018218145 -379.73728 0 398900 -379.73728 -379.73728 6.4413052e-07 -6.0263165e-06 7.1707184e-06 7.8798975e-07 -379.73728 0 399000 -379.73728 -379.73728 3.7688637e-08 5.8470543e-08 3.3173007e-08 2.1422361e-08 -379.73728 0 399005 -379.73728 -379.73728 -9.2406061e-09 -5.6575961e-08 7.7953907e-09 2.1058752e-08 -379.73728 0 Loop time of 3.6612 on 1 procs for 828 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 = -379.735332106 -379.737282344 -379.737282344 Force two-norm initial, final = 0.517102 5.35369e-11 Force max component initial, final = 0.443273 4.94479e-11 Final line search alpha, max atom move = 1 4.94479e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2192 | 3.2192 | 3.2192 | 0.0 | 87.93 Neigh | 0.10358 | 0.10358 | 0.10358 | 0.0 | 2.83 Comm | 0.1235 | 0.1235 | 0.1235 | 0.0 | 3.37 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.0011318 | 0.0011318 | 0.0011318 | 0.0 | 0.03 Other | | 0.2136 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35907 ave 35907 max 35907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35907 Ave neighs/atom = 309.543 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 : 399005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399005 -379.63802 -379.63802 138.2267 -141.19497 68.758938 487.11612 -379.63802 0 399100 -379.63979 -379.63979 -18.101478 1.0536521 -51.669621 -3.6884648 -379.63979 0 399200 -379.63982 -379.63982 -1.7078161 -5.9507052 0.34093619 0.48632078 -379.63982 0 399300 -379.63982 -379.63982 0.23661893 0.30950538 -0.031902895 0.43225432 -379.63982 0 399400 -379.63982 -379.63982 -2.218146e-05 0.011224512 0.0054227756 -0.016713832 -379.63982 0 399500 -379.63982 -379.63982 3.0878482e-05 2.5012979e-05 2.1640086e-05 4.598238e-05 -379.63982 0 399600 -379.63982 -379.63982 -3.5245997e-08 -3.1821042e-08 -3.0572302e-08 -4.3344648e-08 -379.63982 0 399615 -379.63982 -379.63982 1.9207699e-09 3.8720947e-09 3.6105792e-09 -1.7203641e-09 -379.63982 0 Loop time of 2.17359 on 1 procs for 610 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 = -379.638024178 -379.639817557 -379.639817557 Force two-norm initial, final = 0.467881 6.04518e-12 Force max component initial, final = 0.425675 3.38468e-12 Final line search alpha, max atom move = 1 3.38468e-12 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8998 | 1.8998 | 1.8998 | 0.0 | 87.40 Neigh | 0.10058 | 0.10058 | 0.10058 | 0.0 | 4.63 Comm | 0.057998 | 0.057998 | 0.057998 | 0.0 | 2.67 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 0.03 Other | | 0.1143 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35923 ave 35923 max 35923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35923 Ave neighs/atom = 309.681 Neighbor list builds = 75 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 399615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399615 -379.56138 -379.56138 83.173738 -215.23182 56.655586 408.09744 -379.56138 0 399700 -379.56252 -379.56252 2.3203661 9.1528404 -0.61827179 -1.5734703 -379.56252 0 399800 -379.56253 -379.56253 1.8479075 2.1681048 -0.29481302 3.6704308 -379.56253 0 399900 -379.56253 -379.56253 -0.059753758 0.20061389 -1.1665313 0.78665613 -379.56253 0 400000 -379.56253 -379.56253 -0.38775056 -0.31986715 -0.49361127 -0.34977325 -379.56253 0 400100 -379.56253 -379.56253 -0.18977162 -0.16305748 -0.13727725 -0.26898012 -379.56253 0 400200 -379.56253 -379.56253 -0.047411708 -0.066266627 -0.04724922 -0.028719277 -379.56253 0 400300 -379.56253 -379.56253 -0.027568498 -0.026311221 -0.026703107 -0.029691167 -379.56253 0 400400 -379.56253 -379.56253 -0.007997506 -0.0047911239 -0.0078065113 -0.011394883 -379.56253 0 400500 -379.56253 -379.56253 -2.6609431e-06 -1.8291994e-06 -3.4548285e-06 -2.6988015e-06 -379.56253 0 400600 -379.56253 -379.56253 1.07087e-07 6.5341309e-08 9.4807104e-08 1.6111259e-07 -379.56253 0 400683 -379.56253 -379.56253 -6.5601305e-09 4.8292318e-09 -1.7870798e-09 -2.2722544e-08 -379.56253 0 Loop time of 2.74864 on 1 procs for 1068 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 = -379.561376967 -379.562529546 -379.562529546 Force two-norm initial, final = 0.41919 2.05741e-11 Force max component initial, final = 0.356695 1.9859e-11 Final line search alpha, max atom move = 1 1.9859e-11 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3896 | 2.3896 | 2.3896 | 0.0 | 86.94 Neigh | 0.045854 | 0.045854 | 0.045854 | 0.0 | 1.67 Comm | 0.057552 | 0.057552 | 0.057552 | 0.0 | 2.09 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.01 Modify | 0.0012307 | 0.0012307 | 0.0012307 | 0.0 | 0.04 Other | | 0.2542 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 400683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400683 -379.50544 -379.50544 10.749039 -327.80038 49.811726 310.23578 -379.50544 0 400700 -379.50592 -379.50592 8.9369524 5.1010593 10.018687 11.691111 -379.50592 0 400800 -379.506 -379.506 -1.1828964 2.4215347 -3.5546973 -2.4155265 -379.506 0 400900 -379.506 -379.506 -0.058485255 -0.62247678 0.0041264033 0.44289461 -379.506 0 401000 -379.506 -379.506 0.011880827 0.0061752446 0.040015224 -0.010547988 -379.506 0 401056 -379.506 -379.506 0.00021334025 0.0004152891 0.00036512654 -0.0001403949 -379.506 0 Loop time of 0.986738 on 1 procs for 373 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 = -379.505444456 -379.505997477 -379.505997477 Force two-norm initial, final = 0.401819 2.64976e-06 Force max component initial, final = 0.286557 5.89357e-07 Final line search alpha, max atom move = 1 5.89357e-07 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87157 | 0.87157 | 0.87157 | 0.0 | 88.33 Neigh | 0.037491 | 0.037491 | 0.037491 | 0.0 | 3.80 Comm | 0.017097 | 0.017097 | 0.017097 | 0.0 | 1.73 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.04 Other | | 0.06005 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 401056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401056 -379.47149 -379.47149 27.097239 -217.82788 41.650529 257.46906 -379.47149 0 401100 -379.47175 -379.47175 -9.3521618 -20.691376 -28.950693 21.585583 -379.47175 0 401200 -379.47178 -379.47178 0.363789 0.73540342 -0.32344033 0.67940391 -379.47178 0 401300 -379.47178 -379.47178 1.1414948 0.010051124 2.1326651 1.2817682 -379.47178 0 401364 -379.47178 -379.47178 0.060111269 0.054469709 0.08953941 0.036324687 -379.47178 0 Loop time of 0.649664 on 1 procs for 308 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.471492349 -379.471777246 -379.471777246 Force two-norm initial, final = 0.299475 0.000192055 Force max component initial, final = 0.225093 7.82832e-05 Final line search alpha, max atom move = 1 7.82832e-05 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54353 | 0.54353 | 0.54353 | 0.0 | 83.66 Neigh | 0.047103 | 0.047103 | 0.047103 | 0.0 | 7.25 Comm | 0.015854 | 0.015854 | 0.015854 | 0.0 | 2.44 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.06 Other | | 0.04267 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5948 ave 5948 max 5948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 401364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401364 -379.46239 -379.46239 75.920809 -8.0490495 27.64757 208.16391 -379.46239 0 401400 -379.4625 -379.4625 -2.3232039 5.4848121 -4.5067977 -7.947626 -379.4625 0 401500 -379.46251 -379.46251 1.6973872 1.1621776 1.8854578 2.0445263 -379.46251 0 401600 -379.46251 -379.46251 2.5588844 1.6074499 2.9069675 3.1622357 -379.46251 0 401700 -379.46251 -379.46251 1.3778397 1.3092794 1.8997924 0.92444743 -379.46251 0 401800 -379.46252 -379.46252 0.135686 0.29200974 -0.030426029 0.14547428 -379.46252 0 401900 -379.46252 -379.46252 0.0037329953 0.00028065939 0.0085811805 0.0023371461 -379.46252 0 402000 -379.46252 -379.46252 0.00053331998 0.0015798186 -0.00069122076 0.0007113621 -379.46252 0 402064 -379.46252 -379.46252 0.00017910101 3.3867731e-05 0.00034286785 0.00016056746 -379.46252 0 Loop time of 1.82477 on 1 procs for 700 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 = -379.462386876 -379.462515217 -379.462515217 Force two-norm initial, final = 0.184989 3.41898e-07 Force max component initial, final = 0.182003 2.9981e-07 Final line search alpha, max atom move = 1 2.9981e-07 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6569 | 1.6569 | 1.6569 | 0.0 | 90.80 Neigh | 0.02381 | 0.02381 | 0.02381 | 0.0 | 1.30 Comm | 0.031166 | 0.031166 | 0.031166 | 0.0 | 1.71 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00090528 | 0.00090528 | 0.00090528 | 0.0 | 0.05 Other | | 0.1119 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 402064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402064 -379.479 -379.479 107.20762 189.83509 10.986079 120.8017 -379.479 0 402100 -379.47905 -379.47905 -3.0414502 -3.5246402 -3.259626 -2.3400843 -379.47905 0 402200 -379.47905 -379.47905 -0.43966636 -0.28470876 -0.60073422 -0.43355609 -379.47905 0 402300 -379.47905 -379.47905 0.016131683 0.013029203 0.020648812 0.014717036 -379.47905 0 402331 -379.47905 -379.47905 -0.04563525 -0.073722089 -0.033725142 -0.029458519 -379.47905 0 Loop time of 0.990858 on 1 procs for 267 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 = -379.47900227 -379.479049043 -379.479049043 Force two-norm initial, final = 0.197844 7.60553e-05 Force max component initial, final = 0.165994 6.44625e-05 Final line search alpha, max atom move = 1 6.44625e-05 Iterations, force evaluations = 267 534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88489 | 0.88489 | 0.88489 | 0.0 | 89.31 Neigh | 0.038161 | 0.038161 | 0.038161 | 0.0 | 3.85 Comm | 0.012195 | 0.012195 | 0.012195 | 0.0 | 1.23 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00033736 | 0.00033736 | 0.00033736 | 0.0 | 0.03 Other | | 0.05521 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 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 : 402331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402331 -379.51997 -379.51997 81.145234 283.96139 -5.3907003 -35.134991 -379.51997 0 402400 -379.52016 -379.52016 -0.64778067 -0.41795895 0.51139815 -2.0367812 -379.52016 0 402500 -379.52016 -379.52016 -0.61071383 0.14823125 -0.37335782 -1.6070149 -379.52016 0 402600 -379.52016 -379.52016 -0.092249142 -0.27083204 -0.20529879 0.1993834 -379.52016 0 402700 -379.52016 -379.52016 0.054217249 0.079125191 -0.067682086 0.15120864 -379.52016 0 402800 -379.52016 -379.52016 -0.0061254798 -0.02011667 0.020842039 -0.019101808 -379.52016 0 402900 -379.52016 -379.52016 0.0070584315 0.020930853 0.00017590552 6.8536339e-05 -379.52016 0 403000 -379.52016 -379.52016 0.0013161531 0.0011440527 0.0014398901 0.0013645167 -379.52016 0 403032 -379.52016 -379.52016 -0.00019007686 0.0011603496 -0.00066902581 -0.0010615543 -379.52016 0 Loop time of 2.10903 on 1 procs for 701 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.519972996 -379.520160784 -379.520160784 Force two-norm initial, final = 0.253956 1.51276e-06 Force max component initial, final = 0.248319 1.01455e-06 Final line search alpha, max atom move = 1 1.01455e-06 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8879 | 1.8879 | 1.8879 | 0.0 | 89.51 Neigh | 0.047961 | 0.047961 | 0.047961 | 0.0 | 2.27 Comm | 0.03129 | 0.03129 | 0.03129 | 0.0 | 1.48 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.04 Other | | 0.1408 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 403032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403032 -379.5844 -379.5844 -47.257795 164.55182 -28.715148 -277.61006 -379.5844 0 403100 -379.5854 -379.5854 5.344525 1.3378723 5.7591681 8.9365346 -379.5854 0 403200 -379.58542 -379.58542 1.0740318 0.44486598 1.8334212 0.9438082 -379.58542 0 403300 -379.58542 -379.58542 -0.43882522 -0.20563869 -0.64160342 -0.46923356 -379.58542 0 403400 -379.58542 -379.58542 -0.012114739 0.010543078 -0.01904126 -0.027846036 -379.58542 0 403500 -379.58542 -379.58542 -0.0002826811 -0.00063147408 0.0003041198 -0.00052068901 -379.58542 0 403517 -379.58542 -379.58542 -0.00057290778 -0.00088660097 -0.00038062479 -0.00045149758 -379.58542 0 Loop time of 1.28497 on 1 procs for 485 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 = -379.584397887 -379.585417377 -379.585417377 Force two-norm initial, final = 0.297551 9.37153e-07 Force max component initial, final = 0.242765 7.75114e-07 Final line search alpha, max atom move = 1 7.75114e-07 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1072 | 1.1072 | 1.1072 | 0.0 | 86.16 Neigh | 0.059726 | 0.059726 | 0.059726 | 0.0 | 4.65 Comm | 0.033734 | 0.033734 | 0.033734 | 0.0 | 2.63 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.04 Other | | 0.08368 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 403517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403517 -379.67402 -379.67402 -180.46859 30.603502 -62.060231 -509.94904 -379.67402 0 403600 -379.6764 -379.6764 -84.231338 -127.70861 -67.693226 -57.292178 -379.6764 0 403700 -379.67641 -379.67641 -0.12553907 -1.2482821 2.7234761 -1.8518113 -379.67641 0 403800 -379.67641 -379.67641 -0.69638231 -0.74564435 -0.21312644 -1.1303762 -379.67641 0 403900 -379.67641 -379.67641 -0.26816077 -0.24293428 -0.27598684 -0.28556118 -379.67641 0 404000 -379.67641 -379.67641 0.0035776733 0.017858895 0.0026568771 -0.0097827527 -379.67641 0 404100 -379.67641 -379.67641 0.0036760305 0.0058579732 0.0028515335 0.0023185848 -379.67641 0 404200 -379.67641 -379.67641 0.00017132877 0.00023559202 0.000131426 0.00014696828 -379.67641 0 404300 -379.67641 -379.67641 -2.357616e-06 -2.7354396e-06 -1.287327e-06 -3.0500815e-06 -379.67641 0 404363 -379.67641 -379.67641 6.0555743e-09 7.8977343e-09 -2.5977309e-08 3.6246298e-08 -379.67641 0 Loop time of 2.30039 on 1 procs for 846 steps with 116 atoms 65.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.674020024 -379.676414299 -379.676414299 Force two-norm initial, final = 0.470732 7.00735e-11 Force max component initial, final = 0.445861 3.1692e-11 Final line search alpha, max atom move = 1 3.1692e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0797 | 2.0797 | 2.0797 | 0.0 | 90.41 Neigh | 0.035562 | 0.035562 | 0.035562 | 0.0 | 1.55 Comm | 0.068138 | 0.068138 | 0.068138 | 0.0 | 2.96 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00097656 | 0.00097656 | 0.00097656 | 0.0 | 0.04 Other | | 0.1158 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35911 ave 35911 max 35911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35911 Ave neighs/atom = 309.578 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 : 404363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404363 -379.78685 -379.78685 -181.56707 133.85993 -79.557801 -599.00335 -379.78685 0 404400 -379.78955 -379.78955 1.4529787 -18.177712 50.389136 -27.852488 -379.78955 0 404500 -379.7897 -379.7897 6.3018028 3.3275624 9.9646829 5.6131631 -379.7897 0 404600 -379.7897 -379.7897 2.909629 1.7791765 2.9215833 4.0281273 -379.7897 0 404700 -379.7897 -379.7897 0.057986071 -0.012404311 -0.015349091 0.20171161 -379.7897 0 404800 -379.7897 -379.7897 -0.0098982178 0.0015761847 -0.0049222754 -0.026348563 -379.7897 0 404900 -379.7897 -379.7897 -0.0021687136 -0.011527174 0.00128203 0.0037390035 -379.7897 0 405000 -379.7897 -379.7897 -0.0011777958 -0.0005748009 -0.0025574452 -0.00040114142 -379.7897 0 405100 -379.7897 -379.7897 -0.00013913314 -0.00019653026 -9.9566905e-05 -0.00012130225 -379.7897 0 405200 -379.7897 -379.7897 3.880627e-09 5.382216e-09 8.8494488e-10 5.37472e-09 -379.7897 0 405207 -379.7897 -379.7897 1.990306e-09 1.1486117e-08 -4.413948e-09 -1.101251e-09 -379.7897 0 Loop time of 3.56746 on 1 procs for 844 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 = -379.786849151 -379.789703648 -379.789703648 Force two-norm initial, final = 0.563378 1.12288e-11 Force max component initial, final = 0.52355 1.00349e-11 Final line search alpha, max atom move = 1 1.00349e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0253 | 3.0253 | 3.0253 | 0.0 | 84.80 Neigh | 0.11631 | 0.11631 | 0.11631 | 0.0 | 3.26 Comm | 0.1306 | 0.1306 | 0.1306 | 0.0 | 3.66 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.01 Modify | 0.013455 | 0.013455 | 0.013455 | 0.0 | 0.38 Other | | 0.2815 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 405207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405207 -379.91288 -379.91288 -91.085823 347.32215 -65.635172 -554.94445 -379.91288 0 405300 -379.91513 -379.91513 -27.306843 -5.6709127 -22.198065 -54.051551 -379.91513 0 405400 -379.91515 -379.91515 -0.30785279 1.2855506 -3.127054 0.91794501 -379.91515 0 405500 -379.91515 -379.91515 1.1362247 -0.07066541 0.50768986 2.9716498 -379.91515 0 405600 -379.91515 -379.91515 0.031078581 -0.028595389 -0.003702924 0.12553406 -379.91515 0 405700 -379.91515 -379.91515 0.0036975278 0.0040472944 0.0034235305 0.0036217584 -379.91515 0 405800 -379.91515 -379.91515 0.00085707549 0.0011690099 0.00062695255 0.00077526398 -379.91515 0 405815 -379.91515 -379.91515 -3.0533116e-06 8.9440897e-05 -0.00014773076 4.9129925e-05 -379.91515 0 Loop time of 2.24532 on 1 procs for 608 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.912875614 -379.915154764 -379.915154764 Force two-norm initial, final = 0.593731 4.18227e-07 Force max component initial, final = 0.484893 1.29074e-07 Final line search alpha, max atom move = 1 1.29074e-07 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9795 | 1.9795 | 1.9795 | 0.0 | 88.16 Neigh | 0.052679 | 0.052679 | 0.052679 | 0.0 | 2.35 Comm | 0.063669 | 0.063669 | 0.063669 | 0.0 | 2.84 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00085521 | 0.00085521 | 0.00085521 | 0.0 | 0.04 Other | | 0.1485 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 Neighbor list builds = 60 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 405815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405815 -380.03885 -380.03885 2.929578 491.23771 -41.15192 -441.29705 -380.03885 0 405900 -380.04026 -380.04026 -5.7951178 0.057454116 -13.152893 -4.2899141 -380.04026 0 406000 -380.04027 -380.04027 -0.46257059 -0.91452707 -0.28193155 -0.19125315 -380.04027 0 406100 -380.04027 -380.04027 -0.019458549 0.10538885 -0.10309469 -0.060669803 -380.04027 0 406200 -380.04027 -380.04027 -0.029716806 -0.025658479 -0.032066676 -0.031425263 -380.04027 0 406300 -380.04027 -380.04027 -0.00083405771 -0.0011528281 -0.00080867562 -0.00054066941 -380.04027 0 406400 -380.04027 -380.04027 -3.2000824e-06 -4.9737603e-06 -3.0387482e-06 -1.5877386e-06 -380.04027 0 406500 -380.04027 -380.04027 -2.0598366e-07 -2.645009e-07 -8.6584679e-07 5.1239671e-07 -380.04027 0 406600 -380.04027 -380.04027 8.5151866e-08 1.0810308e-07 8.3096862e-08 6.4255655e-08 -380.04027 0 406612 -380.04027 -380.04027 3.4671251e-09 8.513443e-09 1.5086505e-09 3.7928178e-10 -380.04027 0 Loop time of 2.83666 on 1 procs for 797 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.038852477 -380.040266342 -380.040266342 Force two-norm initial, final = 0.590676 8.39746e-12 Force max component initial, final = 0.429153 7.43434e-12 Final line search alpha, max atom move = 1 7.43434e-12 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4735 | 2.4735 | 2.4735 | 0.0 | 87.20 Neigh | 0.084464 | 0.084464 | 0.084464 | 0.0 | 2.98 Comm | 0.087967 | 0.087967 | 0.087967 | 0.0 | 3.10 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.01 Modify | 0.0010612 | 0.0010612 | 0.0010612 | 0.0 | 0.04 Other | | 0.1895 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 406612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406612 -380.15432 -380.15432 35.577564 454.87346 -32.851523 -315.28925 -380.15432 0 406700 -380.15502 -380.15502 -15.816284 -11.269969 -12.95013 -23.228753 -380.15502 0 406800 -380.15502 -380.15502 -1.0519165 -1.0327776 -0.40225831 -1.7207137 -380.15502 0 406900 -380.15502 -380.15502 -0.013014398 0.057743515 0.11599872 -0.21278543 -380.15502 0 407000 -380.15502 -380.15502 -0.13494383 -0.42789621 -0.014102031 0.037166743 -380.15502 0 407100 -380.15502 -380.15502 0.001494069 0.0022739434 0.0093624451 -0.0071541816 -380.15502 0 407200 -380.15502 -380.15502 0.001135801 0.00082346611 0.001202874 0.0013810629 -380.15502 0 407300 -380.15502 -380.15502 1.1839185e-06 4.7712252e-07 4.8388138e-06 -1.7641809e-06 -380.15502 0 407400 -380.15502 -380.15502 -5.1117391e-08 -9.9533194e-08 2.0892811e-08 -7.471179e-08 -380.15502 0 407475 -380.15502 -380.15502 1.00728e-08 5.5948955e-09 1.1524671e-08 1.3098833e-08 -380.15502 0 Loop time of 2.99512 on 1 procs for 863 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 = -380.154320159 -380.155023626 -380.155023626 Force two-norm initial, final = 0.492158 1.73515e-11 Force max component initial, final = 0.39736 1.14448e-11 Final line search alpha, max atom move = 1 1.14448e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6854 | 2.6854 | 2.6854 | 0.0 | 89.66 Neigh | 0.047588 | 0.047588 | 0.047588 | 0.0 | 1.59 Comm | 0.06666 | 0.06666 | 0.06666 | 0.0 | 2.23 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.001143 | 0.001143 | 0.001143 | 0.0 | 0.04 Other | | 0.1941 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 407475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407475 -380.25366 -380.25366 39.614722 360.75829 -10.548176 -231.36595 -380.25366 0 407500 -380.25395 -380.25395 -45.812148 -77.781829 -55.853419 -3.8011973 -380.25395 0 407600 -380.25397 -380.25397 -3.7616935 -1.4627098 -3.8915132 -5.9308574 -380.25397 0 407700 -380.25397 -380.25397 0.019917116 0.064034391 0.042903583 -0.047186626 -380.25397 0 407800 -380.25397 -380.25397 0.014276313 0.011275404 0.0096005817 0.021952952 -380.25397 0 407900 -380.25397 -380.25397 3.0381403e-05 -0.00011168685 0.00012973257 7.3098488e-05 -380.25397 0 408000 -380.25397 -380.25397 6.8754849e-06 1.6602661e-05 3.5021195e-06 5.2167402e-07 -380.25397 0 408100 -380.25397 -380.25397 3.9177546e-07 7.8573567e-07 5.1593234e-07 -1.2634163e-07 -380.25397 0 408116 -380.25397 -380.25397 3.6729755e-08 4.7980973e-08 3.717134e-08 2.5036953e-08 -380.25397 0 Loop time of 1.41057 on 1 procs for 641 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 = -380.253656138 -380.253973364 -380.253973364 Force two-norm initial, final = 0.378491 8.36628e-11 Force max component initial, final = 0.315142 4.19037e-11 Final line search alpha, max atom move = 1 4.19037e-11 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2415 | 1.2415 | 1.2415 | 0.0 | 88.01 Neigh | 0.039765 | 0.039765 | 0.039765 | 0.0 | 2.82 Comm | 0.027319 | 0.027319 | 0.027319 | 0.0 | 1.94 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.01 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.05 Other | | 0.1011 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 Neighbor list builds = 56 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 408116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408116 -380.33482 -380.33482 22.39199 265.69377 37.289771 -235.80757 -380.33482 0 408200 -380.33505 -380.33505 -4.3919333 -5.596383 -5.2835236 -2.2958931 -380.33505 0 408300 -380.33506 -380.33506 0.053247054 -0.011488809 0.0094249896 0.16180498 -380.33506 0 408400 -380.33506 -380.33506 -0.0099418289 -0.03462887 -0.023570636 0.028374019 -380.33506 0 408500 -380.33506 -380.33506 -0.00045489235 -0.0024280598 -0.003979813 0.0050431958 -380.33506 0 408600 -380.33506 -380.33506 -2.6937521e-07 -3.8062781e-06 3.7662302e-06 -7.680777e-07 -380.33506 0 408700 -380.33506 -380.33506 -5.5078959e-10 2.7608022e-09 -4.0410797e-09 -3.7209123e-10 -380.33506 0 408714 -380.33506 -380.33506 -1.3898593e-08 8.1273043e-09 -1.6604991e-08 -3.3218092e-08 -380.33506 0 Loop time of 1.72391 on 1 procs for 598 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 = -380.334819491 -380.335055431 -380.335055431 Force two-norm initial, final = 0.314603 3.4172e-11 Force max component initial, final = 0.232099 2.90225e-11 Final line search alpha, max atom move = 1 2.90225e-11 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5715 | 1.5715 | 1.5715 | 0.0 | 91.16 Neigh | 0.025165 | 0.025165 | 0.025165 | 0.0 | 1.46 Comm | 0.037323 | 0.037323 | 0.037323 | 0.0 | 2.17 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00075746 | 0.00075746 | 0.00075746 | 0.0 | 0.04 Other | | 0.08903 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 408714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408714 -380.39773 -380.39773 -6.3560833 148.02891 94.923949 -262.02111 -380.39773 0 408800 -380.39797 -380.39797 -2.2512917 2.3587653 -4.3806006 -4.7320396 -380.39797 0 408900 -380.39798 -380.39798 -0.14579467 -0.72828225 -0.79460648 1.0855047 -380.39798 0 409000 -380.39798 -380.39798 -0.10345188 -0.011413262 -0.103999 -0.19494337 -380.39798 0 409100 -380.39798 -380.39798 -0.00070746798 0.00076317639 -0.000709916 -0.0021756643 -380.39798 0 409200 -380.39798 -380.39798 -0.00032895499 -0.0028081317 0.00047340377 0.0013478629 -380.39798 0 409300 -380.39798 -380.39798 -5.7595817e-06 1.8365363e-06 4.4819883e-06 -2.359727e-05 -380.39798 0 409400 -380.39798 -380.39798 -3.0366724e-06 -4.7896332e-06 -6.451227e-06 2.1308431e-06 -380.39798 0 409500 -380.39798 -380.39798 4.6232017e-08 1.4547201e-07 1.4731631e-09 -8.2491232e-09 -380.39798 0 409600 -380.39798 -380.39798 7.8907367e-11 -9.220272e-10 -2.1255728e-09 3.2843221e-09 -380.39798 0 409619 -380.39798 -380.39798 3.5240672e-10 -1.9570416e-09 3.4226652e-09 -4.0840341e-10 -380.39798 0 Loop time of 2.13754 on 1 procs for 905 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 = -380.397729137 -380.397977841 -380.397977841 Force two-norm initial, final = 0.278292 3.99271e-12 Force max component initial, final = 0.228889 2.98969e-12 Final line search alpha, max atom move = 1 2.98969e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9163 | 1.9163 | 1.9163 | 0.0 | 89.65 Neigh | 0.038162 | 0.038162 | 0.038162 | 0.0 | 1.79 Comm | 0.043977 | 0.043977 | 0.043977 | 0.0 | 2.06 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.01 Modify | 0.0011294 | 0.0011294 | 0.0011294 | 0.0 | 0.05 Other | | 0.1377 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 409619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409619 -380.44206 -380.44206 -20.936452 21.47448 155.84688 -240.13071 -380.44206 0 409700 -380.44228 -380.44228 -2.693303 -5.0522803 1.8197674 -4.8473961 -380.44228 0 409800 -380.44228 -380.44228 0.072575341 0.23598859 0.030637538 -0.048900105 -380.44228 0 409900 -380.44228 -380.44228 -0.011095173 -0.011358246 -0.011321896 -0.010605378 -380.44228 0 410000 -380.44228 -380.44228 0.00059012293 0.0032656645 0.001857009 -0.0033523047 -380.44228 0 410100 -380.44228 -380.44228 -1.3194502e-08 1.8445037e-08 6.3996081e-08 -1.2202463e-07 -380.44228 0 410138 -380.44228 -380.44228 2.7193118e-07 -8.6567887e-08 5.3102827e-07 3.7133314e-07 -380.44228 0 Loop time of 1.06776 on 1 procs for 519 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 = -380.442062367 -380.442282635 -380.442282635 Force two-norm initial, final = 0.25334 5.77411e-10 Force max component initial, final = 0.20976 4.63802e-10 Final line search alpha, max atom move = 1 4.63802e-10 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93754 | 0.93754 | 0.93754 | 0.0 | 87.80 Neigh | 0.029116 | 0.029116 | 0.029116 | 0.0 | 2.73 Comm | 0.022679 | 0.022679 | 0.022679 | 0.0 | 2.12 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.06 Other | | 0.07771 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35954 ave 35954 max 35954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35954 Ave neighs/atom = 309.948 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 : 410138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410138 -380.46669 -380.46669 -16.548615 -93.844789 214.5654 -170.36646 -380.46669 0 410200 -380.46682 -380.46682 -2.9751484 -2.6252802 -0.93989248 -5.3602725 -380.46682 0 410300 -380.46683 -380.46683 2.0781041 -1.1459934 4.713796 2.6665098 -380.46683 0 410400 -380.46683 -380.46683 0.27767815 0.035848929 0.5357899 0.26139561 -380.46683 0 410500 -380.46683 -380.46683 0.00034164681 0.0029350758 -0.02463456 0.022724425 -380.46683 0 410600 -380.46683 -380.46683 -1.4715202e-05 -0.00014580944 6.3234627e-05 3.842921e-05 -380.46683 0 410700 -380.46683 -380.46683 -1.6231408e-05 0.0001167247 -1.0752246e-05 -0.00015466668 -380.46683 0 410800 -380.46683 -380.46683 -1.8766191e-07 4.8644094e-07 -1.0816018e-06 3.2175124e-08 -380.46683 0 410900 -380.46683 -380.46683 1.5467274e-08 2.33593e-08 6.8050103e-09 1.6237511e-08 -380.46683 0 410910 -380.46683 -380.46683 -3.9689048e-09 -8.5751613e-09 -5.0246696e-09 1.6931165e-09 -380.46683 0 Loop time of 1.77862 on 1 procs for 772 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 = -380.466691623 -380.466829743 -380.466829743 Force two-norm initial, final = 0.254604 1.36623e-11 Force max component initial, final = 0.187421 7.49061e-12 Final line search alpha, max atom move = 1 7.49061e-12 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5292 | 1.5292 | 1.5292 | 0.0 | 85.98 Neigh | 0.048526 | 0.048526 | 0.048526 | 0.0 | 2.73 Comm | 0.0336 | 0.0336 | 0.0336 | 0.0 | 1.89 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00093961 | 0.00093961 | 0.00093961 | 0.0 | 0.05 Other | | 0.1661 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35990 ave 35990 max 35990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35990 Ave neighs/atom = 310.259 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 410910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410910 -380.47014 -380.47014 -3.2390578 -198.26452 262.22811 -73.68076 -380.47014 0 411000 -380.47021 -380.47021 0.84867183 4.6525938 -0.26132223 -1.845256 -380.47021 0 411100 -380.47021 -380.47021 -5.099121 -3.6582686 -7.8997339 -3.7393606 -380.47021 0 411200 -380.47021 -380.47021 1.5039039 1.065322 1.8090663 1.6373234 -380.47021 0 411300 -380.47021 -380.47021 -0.0072350536 -0.0065911163 -0.0195278 0.0044137549 -380.47021 0 411400 -380.47021 -380.47021 -0.00018797704 -0.00099715719 0.0035541658 -0.0031209398 -380.47021 0 411500 -380.47021 -380.47021 -2.0782837e-05 0.0001072739 2.5717708e-05 -0.00019534012 -380.47021 0 411543 -380.47021 -380.47021 -0.00010880105 -5.9147338e-05 -0.00020374442 -6.3511385e-05 -380.47021 0 Loop time of 1.39232 on 1 procs for 633 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 = -380.470136218 -380.470210843 -380.470210843 Force two-norm initial, final = 0.294878 1.9422e-07 Force max component initial, final = 0.229047 1.77926e-07 Final line search alpha, max atom move = 1 1.77926e-07 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2482 | 1.2482 | 1.2482 | 0.0 | 89.65 Neigh | 0.004374 | 0.004374 | 0.004374 | 0.0 | 0.31 Comm | 0.027492 | 0.027492 | 0.027492 | 0.0 | 1.97 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.06 Other | | 0.1112 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36006 ave 36006 max 36006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36006 Ave neighs/atom = 310.397 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 : 411543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411543 -380.45093 -380.45093 12.39698 -271.17545 279.71216 28.654224 -380.45093 0 411600 -380.45099 -380.45099 -4.0146739 -6.0027159 -1.3676554 -4.6736503 -380.45099 0 411700 -380.451 -380.451 -0.1273093 -0.22008509 -0.26216565 0.10032284 -380.451 0 411800 -380.451 -380.451 -0.0086799145 -0.01099697 -0.022437606 0.0073948329 -380.451 0 411900 -380.451 -380.451 -3.4122885e-06 -0.00015219588 -0.00026157796 0.00040353697 -380.451 0 412000 -380.451 -380.451 5.4943e-09 1.4301132e-08 -7.4542207e-09 9.6359884e-09 -380.451 0 412094 -380.451 -380.451 7.9825598e-10 2.6066208e-09 1.2016053e-09 -1.4134582e-09 -380.451 0 Loop time of 1.58075 on 1 procs for 551 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 = -380.450933063 -380.450995149 -380.450995149 Force two-norm initial, final = 0.341385 4.60635e-12 Force max component initial, final = 0.244316 2.27727e-12 Final line search alpha, max atom move = 1 2.27727e-12 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4229 | 1.4229 | 1.4229 | 0.0 | 90.01 Neigh | 0.0034032 | 0.0034032 | 0.0034032 | 0.0 | 0.22 Comm | 0.023745 | 0.023745 | 0.023745 | 0.0 | 1.50 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.04 Other | | 0.1299 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5920 ave 5920 max 5920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35978 ave 35978 max 35978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35978 Ave neighs/atom = 310.155 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 : 412094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412094 -380.4087 -380.4087 4.0980046 -343.12173 239.67641 115.73933 -380.4087 0 412100 -380.40877 -380.40877 22.470459 56.107043 47.797453 -36.493118 -380.40877 0 412200 -380.40879 -380.40879 1.7356272 0.15336841 -0.040057832 5.0935709 -380.40879 0 412300 -380.40879 -380.40879 -0.046601976 0.34290685 0.96104227 -1.4437551 -380.40879 0 412400 -380.40879 -380.40879 -0.39186458 -0.55226663 -1.2165132 0.59318604 -380.40879 0 412500 -380.40879 -380.40879 0.017068732 0.019355359 0.013665127 0.01818571 -380.40879 0 412600 -380.40879 -380.40879 -0.00016058293 0.00017123845 -0.00033869661 -0.00031429062 -380.40879 0 412700 -380.40879 -380.40879 1.0795983e-05 9.469875e-06 6.3339853e-06 1.6584087e-05 -380.40879 0 412800 -380.40879 -380.40879 4.2829751e-07 4.4443572e-07 3.9600821e-07 4.4444861e-07 -380.40879 0 412846 -380.40879 -380.40879 3.5083911e-08 4.4104957e-08 6.9870482e-08 -8.7237058e-09 -380.40879 0 Loop time of 2.56627 on 1 procs for 752 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 = -380.408702144 -380.408788024 -380.408788024 Force two-norm initial, final = 0.379483 7.64212e-11 Force max component initial, final = 0.299703 6.10171e-11 Final line search alpha, max atom move = 1 6.10171e-11 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2029 | 2.2029 | 2.2029 | 0.0 | 85.84 Neigh | 0.041599 | 0.041599 | 0.041599 | 0.0 | 1.62 Comm | 0.069961 | 0.069961 | 0.069961 | 0.0 | 2.73 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.012627 | 0.012627 | 0.012627 | 0.0 | 0.49 Other | | 0.239 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35994 ave 35994 max 35994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35994 Ave neighs/atom = 310.293 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 : 412846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412846 -380.34485 -380.34485 93.829166 79.661405 -231.05174 432.87783 -380.34485 0 412900 -380.34547 -380.34547 0.49260044 2.9542727 2.1869597 -3.6634311 -380.34547 0 413000 -380.34548 -380.34548 2.2833727 2.8115015 -0.26521615 4.3038326 -380.34548 0 413100 -380.34548 -380.34548 0.04296356 0.027225027 0.058220382 0.04344527 -380.34548 0 413200 -380.34548 -380.34548 5.9631554e-06 -1.2130114e-05 -2.8023912e-06 3.2821971e-05 -380.34548 0 413300 -380.34548 -380.34548 -8.2420882e-07 2.0402277e-06 -2.9890468e-06 -1.5238073e-06 -380.34548 0 413400 -380.34548 -380.34548 4.4955481e-08 5.6763498e-08 2.6795869e-08 5.1307077e-08 -380.34548 0 413496 -380.34548 -380.34548 -8.0854104e-09 8.9526805e-09 -1.3515035e-08 -1.9693877e-08 -380.34548 0 Loop time of 1.47367 on 1 procs for 650 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 = -380.344849293 -380.345483703 -380.345483703 Force two-norm initial, final = 0.441072 2.27426e-11 Force max component initial, final = 0.378101 1.71993e-11 Final line search alpha, max atom move = 1 1.71993e-11 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3336 | 1.3336 | 1.3336 | 0.0 | 90.49 Neigh | 0.030899 | 0.030899 | 0.030899 | 0.0 | 2.10 Comm | 0.028048 | 0.028048 | 0.028048 | 0.0 | 1.90 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.05 Other | | 0.08022 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35978 ave 35978 max 35978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35978 Ave neighs/atom = 310.155 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 : 413496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413496 -380.27297 -380.27297 11.438251 -386.44203 154.49054 266.26624 -380.27297 0 413500 -380.27307 -380.27307 31.54798 143.96525 -196.77593 147.45461 -380.27307 0 413600 -380.27322 -380.27322 0.54144418 5.34895 -0.19690455 -3.5277129 -380.27322 0 413700 -380.27322 -380.27322 0.1292206 -2.0863254 0.2343729 2.2396143 -380.27322 0 413800 -380.27322 -380.27322 0.79809799 2.1498693 0.44772553 -0.20330087 -380.27322 0 413900 -380.27322 -380.27322 -0.065869019 -0.078737139 -0.12807709 0.0092071743 -380.27322 0 414000 -380.27322 -380.27322 -0.0067660783 0.02012213 -0.016014783 -0.024405582 -380.27322 0 414100 -380.27322 -380.27322 -0.0016145711 0.0094516894 0.0073724217 -0.021667824 -380.27322 0 414200 -380.27322 -380.27322 -6.086368e-05 0.004846084 -0.0043163503 -0.0007123248 -380.27322 0 414300 -380.27322 -380.27322 -1.1210695e-08 -1.1637405e-06 -1.3842488e-06 2.5143573e-06 -380.27322 0 414400 -380.27322 -380.27322 -3.2981678e-08 3.4820587e-08 -2.8086007e-08 -1.0567961e-07 -380.27322 0 414447 -380.27322 -380.27322 -3.1940851e-09 2.2050762e-09 -4.9516367e-09 -6.8356946e-09 -380.27322 0 Loop time of 3.85309 on 1 procs for 951 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.27296511 -380.273219394 -380.273219394 Force two-norm initial, final = 0.433413 7.91454e-12 Force max component initial, final = 0.337565 5.9703e-12 Final line search alpha, max atom move = 1 5.9703e-12 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3356 | 3.3356 | 3.3356 | 0.0 | 86.57 Neigh | 0.074554 | 0.074554 | 0.074554 | 0.0 | 1.93 Comm | 0.09391 | 0.09391 | 0.09391 | 0.0 | 2.44 Output | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.01 Modify | 0.0013185 | 0.0013185 | 0.0013185 | 0.0 | 0.03 Other | | 0.3474 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35990 ave 35990 max 35990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35990 Ave neighs/atom = 310.259 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 : 414447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414447 -380.18589 -380.18589 -18.773792 -477.67699 53.254378 368.10124 -380.18589 0 414500 -380.18642 -380.18642 -6.0561905 -12.201832 -15.828318 9.8615787 -380.18642 0 414600 -380.18644 -380.18644 -1.4661563 -1.8369602 -4.715848 2.1543392 -380.18644 0 414700 -380.18644 -380.18644 0.020548297 0.019831161 0.024119679 0.017694051 -380.18644 0 414800 -380.18644 -380.18644 -1.106216e-05 0.00062016902 -0.0008015921 0.0001482366 -380.18644 0 414900 -380.18644 -380.18644 -9.8104443e-07 -5.9761195e-07 -2.3996122e-06 5.4090808e-08 -380.18644 0 414908 -380.18644 -380.18644 -1.6228887e-09 -1.5201365e-08 7.5031272e-09 2.8295713e-09 -380.18644 0 Loop time of 1.2777 on 1 procs for 461 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 = -380.185889499 -380.186438193 -380.186438193 Force two-norm initial, final = 0.533263 5.61787e-11 Force max component initial, final = 0.417264 1.32829e-11 Final line search alpha, max atom move = 1 1.32829e-11 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1265 | 1.1265 | 1.1265 | 0.0 | 88.17 Neigh | 0.038678 | 0.038678 | 0.038678 | 0.0 | 3.03 Comm | 0.035465 | 0.035465 | 0.035465 | 0.0 | 2.78 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.04 Other | | 0.07638 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 Neighbor list builds = 55 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 : 414908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414908 -380.09197 -380.09197 5.0978849 -435.3002 3.6920876 446.90176 -380.09197 0 415000 -380.09288 -380.09288 3.2065554 -0.00082785602 5.1550769 4.4654172 -380.09288 0 415100 -380.09288 -380.09288 -0.019507341 1.0494454 -0.31768365 -0.79028376 -380.09288 0 415200 -380.09288 -380.09288 -0.030242299 0.81363328 -0.9966175 0.092257321 -380.09288 0 415300 -380.09288 -380.09288 -0.083516893 -0.052106854 -0.1257622 -0.072681625 -380.09288 0 415400 -380.09288 -380.09288 -0.14134527 -0.074398571 -0.17158248 -0.17805476 -380.09288 0 415500 -380.09288 -380.09288 -0.066988328 0.02561583 -0.087241952 -0.13933886 -380.09288 0 415600 -380.09288 -380.09288 -0.0014667511 0.013334894 -0.001400607 -0.01633454 -380.09288 0 415700 -380.09288 -380.09288 2.2379552e-06 1.6633481e-05 5.0885012e-06 -1.5008117e-05 -380.09288 0 415800 -380.09288 -380.09288 -3.5130051e-07 -1.2608719e-06 -3.3260714e-06 3.5330417e-06 -380.09288 0 415900 -380.09288 -380.09288 -4.6122237e-09 8.0493249e-08 -8.8699895e-08 -5.6300249e-09 -380.09288 0 415937 -380.09288 -380.09288 -1.3486104e-08 -1.6101751e-08 -1.4972821e-08 -9.3837389e-09 -380.09288 0 Loop time of 3.01325 on 1 procs for 1029 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 = -380.091969917 -380.092884113 -380.092884113 Force two-norm initial, final = 0.553534 2.13497e-11 Force max component initial, final = 0.390379 1.40693e-11 Final line search alpha, max atom move = 1 1.40693e-11 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6823 | 2.6823 | 2.6823 | 0.0 | 89.02 Neigh | 0.051688 | 0.051688 | 0.051688 | 0.0 | 1.72 Comm | 0.085775 | 0.085775 | 0.085775 | 0.0 | 2.85 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.01 Modify | 0.0012944 | 0.0012944 | 0.0012944 | 0.0 | 0.04 Other | | 0.192 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35962 ave 35962 max 35962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35962 Ave neighs/atom = 310.017 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 415937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415937 -380.00104 -380.00104 67.85341 -268.55357 6.0882102 466.02559 -380.00104 0 416000 -380.00215 -380.00215 0.10076067 1.5579457 10.084595 -11.340258 -380.00215 0 416100 -380.00217 -380.00217 -0.16568418 -0.94092382 1.0917282 -0.64785691 -380.00217 0 416200 -380.00217 -380.00217 -0.066290764 -0.18951789 -0.13987244 0.13051804 -380.00217 0 416300 -380.00217 -380.00217 0.042040563 0.073711318 -0.047963159 0.10037353 -380.00217 0 416400 -380.00217 -380.00217 0.007695363 -0.0016198411 0.017239848 0.007466082 -380.00217 0 416402 -380.00217 -380.00217 -0.002063685 -0.0030152363 -0.0022316005 -0.00094421829 -380.00217 0 Loop time of 1.70393 on 1 procs for 465 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 = -380.001043481 -380.002165156 -380.002165156 Force two-norm initial, final = 0.483266 3.6928e-06 Force max component initial, final = 0.407091 2.63451e-06 Final line search alpha, max atom move = 1 2.63451e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.448 | 1.448 | 1.448 | 0.0 | 84.98 Neigh | 0.058625 | 0.058625 | 0.058625 | 0.0 | 3.44 Comm | 0.084099 | 0.084099 | 0.084099 | 0.0 | 4.94 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.03 Other | | 0.1125 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 Neighbor list builds = 43 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 : 416402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416402 -379.92196 -379.92196 85.257594 -177.29326 22.548487 410.51756 -379.92196 0 416500 -379.92292 -379.92292 -5.9391948 -10.473303 -6.5476615 -0.79661945 -379.92292 0 416600 -379.92293 -379.92293 0.20886081 0.30575074 0.4621114 -0.14127971 -379.92293 0 416700 -379.92293 -379.92293 0.012002158 0.017317063 0.01419496 0.0044944512 -379.92293 0 416800 -379.92293 -379.92293 -2.9262144e-05 -0.00012341324 -9.09723e-05 0.00012659911 -379.92293 0 416900 -379.92293 -379.92293 -1.8889948e-07 -1.5908338e-06 -1.2117533e-06 2.2358887e-06 -379.92293 0 417000 -379.92293 -379.92293 -1.7408002e-08 -1.612165e-08 -1.8879071e-08 -1.7223284e-08 -379.92293 0 417035 -379.92293 -379.92293 -1.9411774e-08 -2.770426e-08 -1.1510251e-08 -1.9020812e-08 -379.92293 0 Loop time of 2.22228 on 1 procs for 633 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 = -379.921963817 -379.922926279 -379.922926279 Force two-norm initial, final = 0.405252 3.26957e-11 Force max component initial, final = 0.358628 2.42067e-11 Final line search alpha, max atom move = 1 2.42067e-11 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.921 | 1.921 | 1.921 | 0.0 | 86.44 Neigh | 0.13529 | 0.13529 | 0.13529 | 0.0 | 6.09 Comm | 0.041349 | 0.041349 | 0.041349 | 0.0 | 1.86 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00070953 | 0.00070953 | 0.00070953 | 0.0 | 0.03 Other | | 0.1237 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 417035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417035 -379.85875 -379.85875 10.748745 -282.73377 29.593008 285.387 -379.85875 0 417100 -379.85924 -379.85924 3.4614165 11.436739 -4.3949453 3.3424563 -379.85924 0 417200 -379.85925 -379.85925 -1.1954832 -1.1457894 -2.3517372 -0.088922822 -379.85925 0 417300 -379.85925 -379.85925 0.52773817 0.475476 1.0526758 0.055062704 -379.85925 0 417400 -379.85925 -379.85925 -0.051260912 0.039461045 -0.12354423 -0.069699546 -379.85925 0 417500 -379.85925 -379.85925 -0.015698068 -0.046076285 0.0185504 -0.019568318 -379.85925 0 417600 -379.85925 -379.85925 -0.008624133 -0.015402539 0.0035604103 -0.01403027 -379.85925 0 417700 -379.85925 -379.85925 -0.014387916 -0.0076770169 -0.024300412 -0.011186319 -379.85925 0 417800 -379.85925 -379.85925 -0.00033261527 -0.00039593692 -0.00061909871 1.7189824e-05 -379.85925 0 417900 -379.85925 -379.85925 5.5816257e-08 -1.3908876e-07 1.9378428e-07 1.1275325e-07 -379.85925 0 418000 -379.85925 -379.85925 3.9535979e-10 -2.3561244e-09 1.5610766e-09 1.9811272e-09 -379.85925 0 418069 -379.85925 -379.85925 2.5232707e-09 -1.5808711e-09 -4.138304e-09 1.3288987e-08 -379.85925 0 Loop time of 2.1098 on 1 procs for 1034 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.858754313 -379.859247362 -379.859247362 Force two-norm initial, final = 0.359576 1.23005e-11 Force max component initial, final = 0.249336 1.16088e-11 Final line search alpha, max atom move = 1 1.16088e-11 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8975 | 1.8975 | 1.8975 | 0.0 | 89.94 Neigh | 0.039907 | 0.039907 | 0.039907 | 0.0 | 1.89 Comm | 0.040701 | 0.040701 | 0.040701 | 0.0 | 1.93 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.01 Modify | 0.0010617 | 0.0010617 | 0.0010617 | 0.0 | 0.05 Other | | 0.1304 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 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 : 418069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418069 -379.8127 -379.8127 -30.784671 -297.04419 24.889953 179.80022 -379.8127 0 418100 -379.81288 -379.81288 -37.112439 -20.1557 -34.340477 -56.841139 -379.81288 0 418200 -379.81289 -379.81289 0.034399831 -0.10787067 0.48545476 -0.27438459 -379.81289 0 418300 -379.81289 -379.81289 -0.057970117 0.012954242 -0.096337071 -0.090527522 -379.81289 0 418400 -379.81289 -379.81289 -0.012529381 -0.014997577 -0.0075816144 -0.015008953 -379.81289 0 418422 -379.81289 -379.81289 0.00014924681 -0.0017746582 -0.0014572584 0.003679657 -379.81289 0 Loop time of 0.975295 on 1 procs for 353 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 = -379.812696852 -379.812887011 -379.812887011 Force two-norm initial, final = 0.307008 3.80245e-06 Force max component initial, final = 0.259528 3.21454e-06 Final line search alpha, max atom move = 1 3.21454e-06 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8557 | 0.8557 | 0.8557 | 0.0 | 87.74 Neigh | 0.0244 | 0.0244 | 0.0244 | 0.0 | 2.50 Comm | 0.030671 | 0.030671 | 0.030671 | 0.0 | 3.14 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.04 Other | | 0.06406 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 418422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418422 -379.78713 -379.78713 -9.8127775 -151.34112 10.025258 111.87753 -379.78713 0 418500 -379.78718 -379.78718 1.1999166 1.1382849 1.8335803 0.62788454 -379.78718 0 418600 -379.78718 -379.78718 0.40135202 0.56391346 0.24795832 0.39218428 -379.78718 0 418700 -379.78718 -379.78718 0.27991366 0.19396851 0.47966002 0.16611243 -379.78718 0 418800 -379.78718 -379.78718 0.49062224 0.61345011 0.35366272 0.50475388 -379.78718 0 418900 -379.78718 -379.78718 0.00035903116 0.00054085834 0.0004839984 5.2236735e-05 -379.78718 0 418970 -379.78718 -379.78718 8.0173579e-05 -0.0004115552 0.00085699505 -0.00020491912 -379.78718 0 Loop time of 1.83646 on 1 procs for 548 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 = -379.78712583 -379.787176921 -379.787176921 Force two-norm initial, final = 0.165733 8.54333e-07 Force max component initial, final = 0.132226 7.48742e-07 Final line search alpha, max atom move = 1 7.48742e-07 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6836 | 1.6836 | 1.6836 | 0.0 | 91.68 Neigh | 0.004334 | 0.004334 | 0.004334 | 0.0 | 0.24 Comm | 0.021494 | 0.021494 | 0.021494 | 0.0 | 1.17 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.03 Other | | 0.1262 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 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 : 418970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418970 -379.78477 -379.78477 25.276201 38.513943 -10.109928 47.424587 -379.78477 0 419000 -379.78477 -379.78477 0.90425653 1.2104973 1.2127846 0.28948767 -379.78477 0 419100 -379.78477 -379.78477 0.83837165 1.3482282 1.7794865 -0.61259975 -379.78477 0 419200 -379.78477 -379.78477 0.010800827 0.0039746894 -0.023668406 0.052096198 -379.78477 0 419300 -379.78477 -379.78477 0.0031679366 0.0087908415 0.010481498 -0.0097685301 -379.78477 0 419400 -379.78477 -379.78477 4.6006593e-06 -6.9010104e-06 9.2592837e-06 1.1443705e-05 -379.78477 0 419500 -379.78477 -379.78477 -7.4125758e-10 -1.4973785e-08 -9.8165665e-09 2.2566579e-08 -379.78477 0 419588 -379.78477 -379.78477 -1.2007272e-09 -4.3833678e-09 -1.8465738e-09 2.6277601e-09 -379.78477 0 Loop time of 1.67346 on 1 procs for 618 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 = -379.784765049 -379.784773743 -379.784773743 Force two-norm initial, final = 0.0551469 5.88849e-12 Force max component initial, final = 0.0414348 3.82974e-12 Final line search alpha, max atom move = 1 3.82974e-12 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4823 | 1.4823 | 1.4823 | 0.0 | 88.57 Neigh | 0.0056238 | 0.0056238 | 0.0056238 | 0.0 | 0.34 Comm | 0.024538 | 0.024538 | 0.024538 | 0.0 | 1.47 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.04 Other | | 0.1602 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 419588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419588 -379.8061 -379.8061 44.061135 193.62964 -22.831046 -38.615192 -379.8061 0 419600 -379.80617 -379.80617 0.99857002 -26.876623 23.054503 6.8178302 -379.80617 0 419700 -379.80618 -379.80618 -0.33980895 0.047478626 -0.49912385 -0.56778162 -379.80618 0 419800 -379.80618 -379.80618 -0.10505472 -0.016126484 -0.12253198 -0.1765057 -379.80618 0 419900 -379.80618 -379.80618 -0.00031987554 -0.0024705021 -0.00089786871 0.0024087441 -379.80618 0 420000 -379.80618 -379.80618 9.2827414e-06 0.00018134733 -0.00022127364 6.777453e-05 -379.80618 0 420072 -379.80618 -379.80618 8.4029937e-07 -2.1348397e-05 2.4164431e-05 -2.9513657e-07 -379.80618 0 Loop time of 1.78991 on 1 procs for 484 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 = -379.806099753 -379.806184399 -379.806184399 Force two-norm initial, final = 0.176629 2.82986e-08 Force max component initial, final = 0.169177 2.11138e-08 Final line search alpha, max atom move = 1 2.11138e-08 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5927 | 1.5927 | 1.5927 | 0.0 | 88.98 Neigh | 0.0052273 | 0.0052273 | 0.0052273 | 0.0 | 0.29 Comm | 0.027795 | 0.027795 | 0.027795 | 0.0 | 1.55 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.03 Other | | 0.1635 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 420072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420072 -379.8502 -379.8502 0.96613018 202.88693 -24.676062 -175.31248 -379.8502 0 420100 -379.85059 -379.85059 -7.2266795 -12.876698 -12.400356 3.5970154 -379.85059 0 420200 -379.85061 -379.85061 0.42110275 1.1446433 -1.6190946 1.7377595 -379.85061 0 420300 -379.85062 -379.85062 -4.1051945 -3.6024409 -5.5837634 -3.1293792 -379.85062 0 420400 -379.85062 -379.85062 0.12393144 0.1529834 0.053099702 0.16571122 -379.85062 0 420500 -379.85062 -379.85062 -0.069578038 -0.153099 -0.025075747 -0.030559365 -379.85062 0 420600 -379.85062 -379.85062 9.3620989e-06 9.9968295e-05 -6.5334732e-05 -6.5472665e-06 -379.85062 0 420700 -379.85062 -379.85062 4.5099111e-07 -1.207478e-05 6.4957678e-05 -5.1529925e-05 -379.85062 0 420800 -379.85062 -379.85062 -2.8767673e-07 6.3750092e-07 -4.9110509e-07 -1.009426e-06 -379.85062 0 420801 -379.85062 -379.85062 6.9061822e-08 1.1179893e-07 3.5703292e-08 5.9683245e-08 -379.85062 0 Loop time of 2.03541 on 1 procs for 729 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 = -379.850199187 -379.85061574 -379.85061574 Force two-norm initial, final = 0.244054 2.56537e-10 Force max component initial, final = 0.177266 9.76646e-11 Final line search alpha, max atom move = 1 9.76646e-11 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7459 | 1.7459 | 1.7459 | 0.0 | 85.78 Neigh | 0.043906 | 0.043906 | 0.043906 | 0.0 | 2.16 Comm | 0.075066 | 0.075066 | 0.075066 | 0.0 | 3.69 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.04 Other | | 0.1694 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 420801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420801 -379.91699 -379.91699 -80.068406 111.99991 -17.214023 -334.9911 -379.91699 0 420900 -379.91805 -379.91805 -4.3638387 -7.712325 -3.8049617 -1.5742294 -379.91805 0 421000 -379.91806 -379.91806 0.46305777 0.57682018 0.538754 0.27359913 -379.91806 0 421100 -379.91806 -379.91806 0.019717645 -0.019030016 0.047129199 0.031053751 -379.91806 0 421200 -379.91806 -379.91806 -0.0023015571 -0.0018417922 -0.002710062 -0.002352817 -379.91806 0 421300 -379.91806 -379.91806 4.1663747e-06 4.5583477e-06 1.6164348e-05 -8.223572e-06 -379.91806 0 421383 -379.91806 -379.91806 3.5842309e-07 1.1128901e-07 2.7475235e-07 6.892279e-07 -379.91806 0 Loop time of 2.01057 on 1 procs for 582 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 = -379.916991938 -379.918060476 -379.918060476 Force two-norm initial, final = 0.324643 6.59107e-10 Force max component initial, final = 0.292668 6.02196e-10 Final line search alpha, max atom move = 1 6.02196e-10 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7875 | 1.7875 | 1.7875 | 0.0 | 88.91 Neigh | 0.046361 | 0.046361 | 0.046361 | 0.0 | 2.31 Comm | 0.055448 | 0.055448 | 0.055448 | 0.0 | 2.76 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 0.04 Other | | 0.1204 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 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 : 421383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421383 -380.00375 -380.00375 -53.133927 230.7944 -2.1701405 -388.02604 -380.00375 0 421400 -380.00482 -380.00482 -33.054566 -13.915875 -22.431433 -62.81639 -380.00482 0 421500 -380.00499 -380.00499 2.3778981 3.6199656 0.55884343 2.9548854 -380.00499 0 421600 -380.00499 -380.00499 0.067793729 -0.10582097 0.76770905 -0.4585069 -380.00499 0 421700 -380.00499 -380.00499 0.016277402 0.019708143 0.012516842 0.01660722 -380.00499 0 421728 -380.00499 -380.00499 0.0058085578 0.0031083387 0.0039578634 0.010359471 -380.00499 0 Loop time of 1.33906 on 1 procs for 345 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 = -380.00375033 -380.004993499 -380.004993499 Force two-norm initial, final = 0.408853 2.64516e-05 Force max component initial, final = 0.338945 9.0504e-06 Final line search alpha, max atom move = 1 9.0504e-06 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1386 | 1.1386 | 1.1386 | 0.0 | 85.03 Neigh | 0.080637 | 0.080637 | 0.080637 | 0.0 | 6.02 Comm | 0.034728 | 0.034728 | 0.034728 | 0.0 | 2.59 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.03 Other | | 0.08456 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 421728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421728 -380.10072 -380.10072 41.376113 453.88604 -0.24669658 -329.51101 -380.10072 0 421800 -380.10154 -380.10154 17.709262 17.886931 40.713987 -5.473132 -380.10154 0 421900 -380.10157 -380.10157 -3.1220948 -1.3128631 1.0897291 -9.1431505 -380.10157 0 422000 -380.10157 -380.10157 -1.5726233 -1.4666094 -2.1145238 -1.1367365 -380.10157 0 422100 -380.10157 -380.10157 0.1229343 0.40912469 -0.39324463 0.35292285 -380.10157 0 422200 -380.10157 -380.10157 -0.04801177 -0.050730103 -0.04944986 -0.043855346 -380.10157 0 422300 -380.10157 -380.10157 1.1717988e-05 3.2015514e-05 8.3007172e-06 -5.1622679e-06 -380.10157 0 422400 -380.10157 -380.10157 -9.0635309e-09 -8.7455198e-06 -4.8984951e-06 1.3616824e-05 -380.10157 0 422500 -380.10157 -380.10157 4.9799501e-07 6.0562145e-07 3.3332715e-07 5.5503641e-07 -380.10157 0 422574 -380.10157 -380.10157 -3.2628994e-09 -7.5922957e-10 -3.3788446e-09 -5.650624e-09 -380.10157 0 Loop time of 3.48546 on 1 procs for 846 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 = -380.100722503 -380.101566892 -380.101566892 Force two-norm initial, final = 0.497958 8.29972e-12 Force max component initial, final = 0.396417 4.93623e-12 Final line search alpha, max atom move = 1 4.93623e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0188 | 3.0188 | 3.0188 | 0.0 | 86.61 Neigh | 0.21352 | 0.21352 | 0.21352 | 0.0 | 6.13 Comm | 0.06303 | 0.06303 | 0.06303 | 0.0 | 1.81 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.0011353 | 0.0011353 | 0.0011353 | 0.0 | 0.03 Other | | 0.1888 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 Neighbor list builds = 138 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 : 422574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422574 -380.19568 -380.19568 93.091791 545.76626 -48.105753 -218.38513 -380.19568 0 422600 -380.19606 -380.19606 -2.0893258 -8.1280018 6.5750181 -4.7149937 -380.19606 0 422700 -380.19608 -380.19608 -4.2536742 -5.0259246 -2.9831392 -4.7519588 -380.19608 0 422800 -380.19608 -380.19608 -0.10516098 -0.0050564758 -0.061430073 -0.24899641 -380.19608 0 422900 -380.19608 -380.19608 0.0081317961 0.021292414 -0.018120398 0.021223372 -380.19608 0 423000 -380.19608 -380.19608 0.010316484 0.014466945 0.00057019524 0.015912311 -380.19608 0 423076 -380.19608 -380.19608 -0.00055139497 -0.00041230585 -0.00084411711 -0.00039776194 -380.19608 0 Loop time of 1.31321 on 1 procs for 502 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.195683865 -380.19607785 -380.19607785 Force two-norm initial, final = 0.518368 9.03599e-07 Force max component initial, final = 0.476645 7.37336e-07 Final line search alpha, max atom move = 1 7.37336e-07 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1691 | 1.1691 | 1.1691 | 0.0 | 89.03 Neigh | 0.041503 | 0.041503 | 0.041503 | 0.0 | 3.16 Comm | 0.022523 | 0.022523 | 0.022523 | 0.0 | 1.72 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00062251 | 0.00062251 | 0.00062251 | 0.0 | 0.05 Other | | 0.07931 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 423076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423076 -380.27861 -380.27861 80.108933 483.02156 -141.65063 -101.04413 -380.27861 0 423100 -380.27875 -380.27875 -7.6013634 -19.655921 0.29152364 -3.4396933 -380.27875 0 423200 -380.27875 -380.27875 -0.9352474 -0.9948702 -2.4791592 0.66828726 -380.27875 0 423300 -380.27875 -380.27875 -2.2791437 -1.3814209 -2.8599071 -2.5961031 -380.27875 0 423400 -380.27875 -380.27875 -0.0080429502 -0.19907347 -0.38374919 0.55869381 -380.27875 0 423500 -380.27875 -380.27875 -0.15112262 -0.22744105 -0.07982699 -0.14609981 -380.27875 0 423600 -380.27875 -380.27875 -0.0013062063 -0.0026900016 -0.00032440038 -0.00090421692 -380.27875 0 423700 -380.27875 -380.27875 -2.574134e-07 -2.9653202e-07 2.1781162e-06 -2.6538244e-06 -380.27875 0 423800 -380.27875 -380.27875 -1.5818615e-07 -1.2439372e-07 -2.2070994e-07 -1.2945479e-07 -380.27875 0 423899 -380.27875 -380.27875 -4.1481455e-09 -2.6822951e-09 -5.5005936e-09 -4.2615478e-09 -380.27875 0 Loop time of 2.83875 on 1 procs for 823 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 = -380.278607657 -380.27875183 -380.27875183 Force two-norm initial, final = 0.449187 6.7241e-12 Force max component initial, final = 0.421861 4.8052e-12 Final line search alpha, max atom move = 1 4.8052e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6102 | 2.6102 | 2.6102 | 0.0 | 91.95 Neigh | 0.020287 | 0.020287 | 0.020287 | 0.0 | 0.71 Comm | 0.059269 | 0.059269 | 0.059269 | 0.0 | 2.09 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.01 Modify | 0.0010524 | 0.0010524 | 0.0010524 | 0.0 | 0.04 Other | | 0.1478 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 423899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423899 -380.34244 -380.34244 65.089993 407.63825 -199.99422 -12.374055 -380.34244 0 423900 -380.3425 -380.3425 -139.03137 -121.14304 -171.50208 -124.44898 -380.3425 0 424000 -380.34251 -380.34251 2.0364455 1.0378942 3.256217 1.8152252 -380.34251 0 424100 -380.34251 -380.34251 -0.094292224 0.46157647 0.62386358 -1.3683167 -380.34251 0 424200 -380.34251 -380.34251 0.057723173 0.039242401 0.056142672 0.077784448 -380.34251 0 424300 -380.34251 -380.34251 0.0003302045 -0.0060448857 0.012763025 -0.0057275256 -380.34251 0 424400 -380.34251 -380.34251 -8.8890492e-07 -4.5480788e-07 -1.0206425e-06 -1.1912644e-06 -380.34251 0 424500 -380.34251 -380.34251 -1.150747e-07 2.3388393e-07 2.8203844e-08 -6.0731188e-07 -380.34251 0 424503 -380.34251 -380.34251 4.8740332e-09 -7.3959119e-08 1.0236099e-07 -1.3779769e-08 -380.34251 0 Loop time of 1.72404 on 1 procs for 604 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 = -380.342440115 -380.342510864 -380.342510864 Force two-norm initial, final = 0.396772 1.25044e-10 Force max component initial, final = 0.356038 8.94257e-11 Final line search alpha, max atom move = 1 8.94257e-11 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4702 | 1.4702 | 1.4702 | 0.0 | 85.28 Neigh | 0.042372 | 0.042372 | 0.042372 | 0.0 | 2.46 Comm | 0.024248 | 0.024248 | 0.024248 | 0.0 | 1.41 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 0.04 Other | | 0.1864 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 424503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424503 -380.38446 -380.38446 52.721161 337.10605 -198.72525 19.782676 -380.38446 0 424600 -380.38451 -380.38451 0.03096401 0.35184649 0.086419104 -0.34537357 -380.38451 0 424700 -380.38451 -380.38451 0.079026051 0.076863371 0.054980106 0.10523468 -380.38451 0 424800 -380.38451 -380.38451 0.0010458729 0.0024104096 0.0027089708 -0.0019817616 -380.38451 0 424900 -380.38451 -380.38451 -0.005040019 -0.0036618949 -0.0020680613 -0.0093901007 -380.38451 0 425000 -380.38451 -380.38451 -6.3926807e-07 -7.3573904e-07 -8.8658329e-07 -2.9548189e-07 -380.38451 0 425064 -380.38451 -380.38451 1.3238008e-08 -3.1688141e-07 4.4056226e-09 3.5218981e-07 -380.38451 0 Loop time of 1.82685 on 1 procs for 561 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 = -380.384460052 -380.384513181 -380.384513181 Force two-norm initial, final = 0.342309 4.1577e-10 Force max component initial, final = 0.294447 3.07636e-10 Final line search alpha, max atom move = 1 3.07636e-10 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6435 | 1.6435 | 1.6435 | 0.0 | 89.97 Neigh | 0.0012708 | 0.0012708 | 0.0012708 | 0.0 | 0.07 Comm | 0.035596 | 0.035596 | 0.035596 | 0.0 | 1.95 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00066018 | 0.00066018 | 0.00066018 | 0.0 | 0.04 Other | | 0.1456 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 425064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425064 -380.40531 -380.40531 33.999242 247.19815 -162.01629 16.815858 -380.40531 0 425100 -380.40534 -380.40534 -1.2246221 -2.2537018 -0.63107677 -0.78908788 -380.40534 0 425200 -380.40534 -380.40534 0.015200157 0.031257198 0.058455571 -0.044112298 -380.40534 0 425300 -380.40534 -380.40534 0.066127065 0.045006796 0.092956511 0.060417887 -380.40534 0 425400 -380.40534 -380.40534 0.0027773684 0.0055879009 -0.0013678484 0.0041120526 -380.40534 0 425500 -380.40534 -380.40534 1.0051185e-05 -4.9717849e-05 -8.1099026e-06 8.7981307e-05 -380.40534 0 425526 -380.40534 -380.40534 -1.42443e-06 3.614851e-06 -1.0761572e-06 -6.8119838e-06 -380.40534 0 Loop time of 1.1136 on 1 procs for 462 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 = -380.405305131 -380.405339928 -380.405339928 Force two-norm initial, final = 0.258766 6.83727e-09 Force max component initial, final = 0.215925 5.95035e-09 Final line search alpha, max atom move = 1 5.95035e-09 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97714 | 0.97714 | 0.97714 | 0.0 | 87.75 Neigh | 0.0012338 | 0.0012338 | 0.0012338 | 0.0 | 0.11 Comm | 0.033448 | 0.033448 | 0.033448 | 0.0 | 3.00 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.05 Other | | 0.1012 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 425526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425526 -380.4065 -380.4065 16.140305 130.65886 -106.38521 24.147265 -380.4065 0 425600 -380.40652 -380.40652 -0.38196798 -3.1753024 0.62659008 1.4028084 -380.40652 0 425700 -380.40652 -380.40652 -0.0456677 0.16289357 -0.43143391 0.13153723 -380.40652 0 425800 -380.40652 -380.40652 0.010326387 0.010631326 0.013212498 0.0071353373 -380.40652 0 425900 -380.40652 -380.40652 -0.00034771699 -0.00059959935 -0.00063083833 0.00018728672 -380.40652 0 426000 -380.40652 -380.40652 3.608205e-08 -1.8707027e-06 -2.3329624e-07 2.2122451e-06 -380.40652 0 426100 -380.40652 -380.40652 -7.072945e-09 -1.2479343e-07 8.8335145e-08 1.5239453e-08 -380.40652 0 426200 -380.40652 -380.40652 2.0733434e-08 -4.7458434e-08 9.4968529e-08 1.4690205e-08 -380.40652 0 426293 -380.40652 -380.40652 1.0529189e-08 6.2815038e-09 -2.9784618e-10 2.5603909e-08 -380.40652 0 Loop time of 1.68572 on 1 procs for 767 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 = -380.40650426 -380.406522864 -380.406522864 Force two-norm initial, final = 0.149092 2.3132e-11 Force max component initial, final = 0.114132 2.23654e-11 Final line search alpha, max atom move = 1 2.23654e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5296 | 1.5296 | 1.5296 | 0.0 | 90.74 Neigh | 0.0024998 | 0.0024998 | 0.0024998 | 0.0 | 0.15 Comm | 0.029224 | 0.029224 | 0.029224 | 0.0 | 1.73 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.0008359 | 0.0008359 | 0.0008359 | 0.0 | 0.05 Other | | 0.1234 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 426293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426293 -380.38923 -380.38923 8.1881503 11.713456 -45.708717 58.559712 -380.38923 0 426300 -380.38924 -380.38924 11.486379 5.6661489 -13.237363 42.03035 -380.38924 0 426400 -380.38925 -380.38925 0.16347217 -0.098091704 0.05771261 0.53079559 -380.38925 0 426500 -380.38925 -380.38925 -0.0051924141 0.015230417 -0.015631409 -0.01517625 -380.38925 0 426600 -380.38925 -380.38925 -0.00051778025 -0.0021710199 1.7449693e-05 0.00060022944 -380.38925 0 426700 -380.38925 -380.38925 7.9378218e-07 7.5649788e-07 8.5115044e-07 7.7369821e-07 -380.38925 0 426707 -380.38925 -380.38925 -6.5376237e-07 2.6947666e-06 -1.5111056e-06 -3.1449481e-06 -380.38925 0 Loop time of 1.37739 on 1 procs for 414 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 = -380.389226214 -380.389248464 -380.389248464 Force two-norm initial, final = 0.0671545 3.94916e-09 Force max component initial, final = 0.0511536 2.74714e-09 Final line search alpha, max atom move = 1 2.74714e-09 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2465 | 1.2465 | 1.2465 | 0.0 | 90.49 Neigh | 0.005142 | 0.005142 | 0.005142 | 0.0 | 0.37 Comm | 0.033321 | 0.033321 | 0.033321 | 0.0 | 2.42 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.04 Other | | 0.09184 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 426707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426707 -380.35415 -380.35415 1.023574 -109.90539 12.433542 100.54257 -380.35415 0 426800 -380.35419 -380.35419 -3.0075789 -3.9755817 -6.3610388 1.3138838 -380.35419 0 426900 -380.3542 -380.3542 -0.16592066 0.046891793 0.47736212 -1.0220159 -380.3542 0 427000 -380.3542 -380.3542 -0.0014993957 -0.0022857849 -0.027105778 0.024893376 -380.3542 0 427100 -380.3542 -380.3542 0.011168192 0.0065703923 0.0162981 0.010636084 -380.3542 0 427200 -380.3542 -380.3542 1.0814588e-06 -8.9083573e-05 4.7142205e-05 4.5185744e-05 -380.3542 0 427245 -380.3542 -380.3542 -3.0521796e-06 -4.6471739e-06 -8.9997189e-07 -3.609393e-06 -380.3542 0 Loop time of 1.60708 on 1 procs for 538 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 = -380.35415192 -380.35419708 -380.35419708 Force two-norm initial, final = 0.131746 5.53537e-09 Force max component initial, final = 0.0960071 4.0599e-09 Final line search alpha, max atom move = 1 4.0599e-09 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4663 | 1.4663 | 1.4663 | 0.0 | 91.24 Neigh | 0.0072286 | 0.0072286 | 0.0072286 | 0.0 | 0.45 Comm | 0.049007 | 0.049007 | 0.049007 | 0.0 | 3.05 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.04 Other | | 0.0838 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 427245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427245 -380.30121 -380.30121 4.4736002 -204.38044 65.112977 152.68827 -380.30121 0 427300 -380.3013 -380.3013 1.66468 2.9279951 0.65499677 1.4110481 -380.3013 0 427400 -380.3013 -380.3013 0.096960933 0.17767494 -0.83638592 0.94959378 -380.3013 0 427500 -380.3013 -380.3013 -0.029667984 -0.029939657 -0.038990137 -0.020074159 -380.3013 0 427600 -380.3013 -380.3013 -0.030483026 -0.031852141 -0.028592365 -0.031004571 -380.3013 0 427700 -380.3013 -380.3013 -0.00032807594 -0.00017758422 -0.00023193529 -0.00057470831 -380.3013 0 427800 -380.3013 -380.3013 -2.8050101e-06 5.482055e-06 -1.1964863e-05 -1.9322224e-06 -380.3013 0 427900 -380.3013 -380.3013 8.7829097e-11 8.7464653e-10 1.3555838e-08 -1.4166998e-08 -380.3013 0 427913 -380.3013 -380.3013 5.048972e-08 1.2205375e-07 8.856721e-09 2.0558684e-08 -380.3013 0 Loop time of 1.95584 on 1 procs for 668 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 = -380.301205106 -380.301300453 -380.301300453 Force two-norm initial, final = 0.23135 1.10263e-10 Force max component initial, final = 0.178537 1.06639e-10 Final line search alpha, max atom move = 1 1.06639e-10 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7777 | 1.7777 | 1.7777 | 0.0 | 90.89 Neigh | 0.020324 | 0.020324 | 0.020324 | 0.0 | 1.04 Comm | 0.02785 | 0.02785 | 0.02785 | 0.0 | 1.42 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.00080967 | 0.00080967 | 0.00080967 | 0.0 | 0.04 Other | | 0.1289 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 427913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427913 -380.22991 -380.22991 22.440539 -265.03211 104.95605 227.39767 -380.22991 0 428000 -380.23011 -380.23011 -4.7716351 0.74478078 -6.870602 -8.1890842 -380.23011 0 428100 -380.23012 -380.23012 -0.13256275 -0.29155766 -0.56129959 0.45516901 -380.23012 0 428200 -380.23012 -380.23012 0.19351431 0.21996754 0.24410813 0.11646725 -380.23012 0 428290 -380.23012 -380.23012 -0.00035896858 0.001656645 0.0012669377 -0.0040004885 -380.23012 0 Loop time of 1.57707 on 1 procs for 377 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 = -380.229905496 -380.230119239 -380.230119239 Force two-norm initial, final = 0.321294 4.10218e-06 Force max component initial, final = 0.231522 3.49434e-06 Final line search alpha, max atom move = 1 3.49434e-06 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3806 | 1.3806 | 1.3806 | 0.0 | 87.54 Neigh | 0.071893 | 0.071893 | 0.071893 | 0.0 | 4.56 Comm | 0.03053 | 0.03053 | 0.03053 | 0.0 | 1.94 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.03 Other | | 0.09333 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 428290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428290 -380.14089 -380.14089 32.903798 -339.11444 114.36713 323.4587 -380.14089 0 428300 -380.14128 -380.14128 -83.18585 -57.069208 -198.60775 6.1194089 -380.14128 0 428400 -380.14139 -380.14139 4.9757999 4.2220449 9.3133887 1.3919661 -380.14139 0 428500 -380.14139 -380.14139 -0.17991014 0.049225894 0.59332895 -1.1822853 -380.14139 0 428600 -380.14139 -380.14139 0.0021887838 -0.014575403 0.017449798 0.0036919559 -380.14139 0 428700 -380.14139 -380.14139 2.1920281e-05 1.5834997e-05 2.8414206e-05 2.1511641e-05 -380.14139 0 428800 -380.14139 -380.14139 2.1508747e-07 1.5234603e-07 2.9889791e-07 1.9401848e-07 -380.14139 0 428900 -380.14139 -380.14139 2.3909864e-08 2.7888841e-09 3.9992541e-08 2.8948167e-08 -380.14139 0 428912 -380.14139 -380.14139 6.8597779e-09 8.2713623e-09 4.2737847e-09 8.0341867e-09 -380.14139 0 Loop time of 1.55089 on 1 procs for 622 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 = -380.140893441 -380.141388762 -380.141388762 Force two-norm initial, final = 0.427336 1.26446e-11 Force max component initial, final = 0.296245 7.22786e-12 Final line search alpha, max atom move = 1 7.22786e-12 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3845 | 1.3845 | 1.3845 | 0.0 | 89.27 Neigh | 0.051982 | 0.051982 | 0.051982 | 0.0 | 3.35 Comm | 0.039788 | 0.039788 | 0.039788 | 0.0 | 2.57 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.05 Other | | 0.07378 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 428912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428912 -380.03741 -380.03741 15.311615 -442.56458 84.78415 403.71527 -380.03741 0 429000 -380.03833 -380.03833 -2.0060188 7.2148433 -19.040295 5.8073952 -380.03833 0 429100 -380.03834 -380.03834 -0.046736287 -0.29142453 -0.25344726 0.40466293 -380.03834 0 429200 -380.03834 -380.03834 -0.03696675 -0.12414647 -0.15140215 0.16464836 -380.03834 0 429300 -380.03834 -380.03834 -0.013841228 -0.017350824 -0.016909351 -0.0072635092 -380.03834 0 429318 -380.03834 -380.03834 -0.00036176711 -0.0013371737 -0.0014180086 0.001669881 -380.03834 0 Loop time of 0.910924 on 1 procs for 406 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.037409878 -380.03833546 -380.03833546 Force two-norm initial, final = 0.538259 5.92603e-06 Force max component initial, final = 0.38663 1.64846e-06 Final line search alpha, max atom move = 1 1.64846e-06 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78644 | 0.78644 | 0.78644 | 0.0 | 86.33 Neigh | 0.040349 | 0.040349 | 0.040349 | 0.0 | 4.43 Comm | 0.031427 | 0.031427 | 0.031427 | 0.0 | 3.45 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.06 Other | | 0.0521 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 429318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429318 -379.92647 -379.92647 28.39996 -418.03107 54.138043 449.09291 -379.92647 0 429400 -379.92778 -379.92778 -8.1920572 -14.826242 -10.634908 0.88497848 -379.92778 0 429500 -379.92779 -379.92779 0.10474322 0.28598126 0.093377409 -0.065129002 -379.92779 0 429600 -379.92779 -379.92779 0.0089770665 0.0086500846 -0.00053865045 0.018819765 -379.92779 0 429700 -379.92779 -379.92779 0.0002134137 0.00016988361 0.00026799082 0.00020236667 -379.92779 0 429800 -379.92779 -379.92779 -1.2905877e-07 -5.3707359e-07 -3.0780789e-07 4.5770518e-07 -379.92779 0 429824 -379.92779 -379.92779 1.2458022e-08 8.0858339e-08 7.9192256e-10 -4.4276194e-08 -379.92779 0 Loop time of 1.29552 on 1 procs for 506 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 = -379.926469097 -379.92778621 -379.92778621 Force two-norm initial, final = 0.552289 8.0702e-11 Force max component initial, final = 0.392344 7.06641e-11 Final line search alpha, max atom move = 1 7.06641e-11 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1679 | 1.1679 | 1.1679 | 0.0 | 90.15 Neigh | 0.025453 | 0.025453 | 0.025453 | 0.0 | 1.96 Comm | 0.03749 | 0.03749 | 0.03749 | 0.0 | 2.89 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.01 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.04 Other | | 0.06401 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 429824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429824 -379.81849 -379.81849 66.58393 -287.83743 24.979468 462.60975 -379.81849 0 429900 -379.82 -379.82 1.4741709 -0.11668761 -2.9317612 7.4709615 -379.82 0 430000 -379.82001 -379.82001 -4.8339693 -5.5618257 -1.42415 -7.5159321 -379.82001 0 430100 -379.82001 -379.82001 -0.13202853 -0.68871548 -0.41605903 0.70868891 -379.82001 0 430200 -379.82001 -379.82001 0.00073327759 0.0014640272 0.0014900752 -0.00075426961 -379.82001 0 430254 -379.82001 -379.82001 -6.2154964e-05 0.00052255384 0.0008474983 -0.001556517 -379.82001 0 Loop time of 1.28789 on 1 procs for 430 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.818493858 -379.820010965 -379.820010965 Force two-norm initial, final = 0.494808 1.63046e-06 Force max component initial, final = 0.404174 1.35973e-06 Final line search alpha, max atom move = 1 1.35973e-06 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1476 | 1.1476 | 1.1476 | 0.0 | 89.10 Neigh | 0.027816 | 0.027816 | 0.027816 | 0.0 | 2.16 Comm | 0.030744 | 0.030744 | 0.030744 | 0.0 | 2.39 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.04 Other | | 0.08113 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35935 ave 35935 max 35935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35935 Ave neighs/atom = 309.784 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 : 430254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430254 -379.72372 -379.72372 97.489461 -169.65288 17.134739 444.98652 -379.72372 0 430300 -379.72512 -379.72512 8.3416088 -16.761297 8.1889746 33.597149 -379.72512 0 430400 -379.72515 -379.72515 0.11889142 0.17959643 0.4294762 -0.25239836 -379.72515 0 430500 -379.72515 -379.72515 0.024025519 0.026286253 0.0058908905 0.039899412 -379.72515 0 430600 -379.72515 -379.72515 0.0047043217 0.035228942 -0.012224552 -0.008891425 -379.72515 0 430700 -379.72515 -379.72515 5.380033e-06 -6.8854768e-05 -0.00011101837 0.00019601324 -379.72515 0 430759 -379.72515 -379.72515 1.7551843e-06 1.6976575e-06 1.5123774e-06 2.055518e-06 -379.72515 0 Loop time of 1.42879 on 1 procs for 505 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 = -379.723721289 -379.725146429 -379.725146429 Force two-norm initial, final = 0.434992 2.72317e-09 Force max component initial, final = 0.388817 1.79592e-09 Final line search alpha, max atom move = 1 1.79592e-09 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2956 | 1.2956 | 1.2956 | 0.0 | 90.68 Neigh | 0.022475 | 0.022475 | 0.022475 | 0.0 | 1.57 Comm | 0.021047 | 0.021047 | 0.021047 | 0.0 | 1.47 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.04 Other | | 0.08895 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35943 ave 35943 max 35943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35943 Ave neighs/atom = 309.853 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 : 430759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430759 -379.64812 -379.64812 58.808518 -218.40806 23.729998 371.10362 -379.64812 0 430800 -379.64902 -379.64902 -9.7992596 -18.921926 3.9433503 -14.419203 -379.64902 0 430900 -379.64904 -379.64904 0.0027944179 0.35890823 -0.17847177 -0.17205321 -379.64904 0 431000 -379.64904 -379.64904 0.079032685 0.072791593 0.0099201423 0.15438632 -379.64904 0 431100 -379.64904 -379.64904 0.0068428826 0.0065964148 -0.010911012 0.024843245 -379.64904 0 431200 -379.64904 -379.64904 -1.7412531e-06 -1.3637504e-06 -9.1770013e-08 -3.768239e-06 -379.64904 0 431300 -379.64904 -379.64904 -8.1368662e-09 2.2436801e-08 -6.1191081e-08 1.4343682e-08 -379.64904 0 431356 -379.64904 -379.64904 -1.7054336e-08 -4.1517953e-09 -2.1911439e-08 -2.5099773e-08 -379.64904 0 Loop time of 1.67626 on 1 procs for 597 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 = -379.648115354 -379.64904469 -379.64904469 Force two-norm initial, final = 0.389098 2.98469e-11 Force max component initial, final = 0.324307 2.19326e-11 Final line search alpha, max atom move = 1 2.19326e-11 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5229 | 1.5229 | 1.5229 | 0.0 | 90.85 Neigh | 0.034244 | 0.034244 | 0.034244 | 0.0 | 2.04 Comm | 0.032505 | 0.032505 | 0.032505 | 0.0 | 1.94 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.04 Other | | 0.08576 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 431356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431356 -379.59222 -379.59222 -6.0847189 -322.49938 29.606848 274.63837 -379.59222 0 431400 -379.59263 -379.59263 2.5514734 -10.082777 33.549288 -15.812091 -379.59263 0 431500 -379.59265 -379.59265 0.84743098 1.3138497 1.5304422 -0.30199898 -379.59265 0 431600 -379.59265 -379.59265 1.6826003 1.22325 1.6120425 2.2125084 -379.59265 0 431700 -379.59265 -379.59265 0.042249737 0.05030513 0.026726151 0.049717931 -379.59265 0 431800 -379.59265 -379.59265 -2.7468597e-05 0.00050023024 0.00080551778 -0.0013881538 -379.59265 0 431900 -379.59265 -379.59265 -2.5520575e-07 -3.255196e-07 4.8643569e-07 -9.2653332e-07 -379.59265 0 432000 -379.59265 -379.59265 7.441245e-09 1.1636367e-08 9.3314785e-09 1.3558891e-09 -379.59265 0 432100 -379.59265 -379.59265 -3.9553141e-09 -2.3331592e-09 -9.5256437e-10 -8.5802188e-09 -379.59265 0 432200 -379.59265 -379.59265 1.5699835e-09 4.2696143e-09 1.0033944e-09 -5.6305814e-10 -379.59265 0 432230 -379.59265 -379.59265 -1.2710245e-09 -1.5353403e-09 3.5719096e-09 -5.8496429e-09 -379.59265 0 Loop time of 3.13745 on 1 procs for 874 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 = -379.592219012 -379.592651383 -379.592651383 Force two-norm initial, final = 0.375726 6.31936e-12 Force max component initial, final = 0.281863 5.1119e-12 Final line search alpha, max atom move = 1 5.1119e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.866 | 2.866 | 2.866 | 0.0 | 91.35 Neigh | 0.043284 | 0.043284 | 0.043284 | 0.0 | 1.38 Comm | 0.061576 | 0.061576 | 0.061576 | 0.0 | 1.96 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.0010462 | 0.0010462 | 0.0010462 | 0.0 | 0.03 Other | | 0.1653 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5948 ave 5948 max 5948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 432230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432230 -379.55748 -379.55748 12.302385 -217.58807 30.416619 224.0786 -379.55748 0 432300 -379.55769 -379.55769 6.5918185 14.899567 8.2338722 -3.3579835 -379.55769 0 432400 -379.55769 -379.55769 -0.32841477 -0.43722652 -0.15916053 -0.38885725 -379.55769 0 432500 -379.55769 -379.55769 0.0046854318 -0.020870138 0.012007845 0.022918588 -379.55769 0 432600 -379.55769 -379.55769 -0.0152975 -0.014998174 -0.001621683 -0.029272644 -379.55769 0 432700 -379.55769 -379.55769 -3.6708945e-06 1.1666467e-05 -2.1484452e-05 -1.1946983e-06 -379.55769 0 432729 -379.55769 -379.55769 5.5812132e-07 -3.0437586e-06 1.6182527e-06 3.09987e-06 -379.55769 0 Loop time of 1.10639 on 1 procs for 499 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 = -379.557482079 -379.557692576 -379.557692576 Force two-norm initial, final = 0.276476 4.09355e-09 Force max component initial, final = 0.195853 2.70915e-09 Final line search alpha, max atom move = 1 2.70915e-09 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99718 | 0.99718 | 0.99718 | 0.0 | 90.13 Neigh | 0.027144 | 0.027144 | 0.027144 | 0.0 | 2.45 Comm | 0.021012 | 0.021012 | 0.021012 | 0.0 | 1.90 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.01 Modify | 0.00055146 | 0.00055146 | 0.00055146 | 0.0 | 0.05 Other | | 0.06037 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5948 ave 5948 max 5948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 432729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432729 -379.54685 -379.54685 62.156836 -17.773595 22.322719 181.92138 -379.54685 0 432800 -379.54694 -379.54694 -2.8160737 -5.8907126 0.039462492 -2.5969709 -379.54694 0 432900 -379.54694 -379.54694 -0.96912289 -0.37864226 -1.603026 -0.92570041 -379.54694 0 433000 -379.54694 -379.54694 -0.34311629 -0.066612838 -0.30904946 -0.65368657 -379.54694 0 433100 -379.54694 -379.54694 0.021479935 -0.20606597 0.85969243 -0.58918666 -379.54694 0 433200 -379.54694 -379.54694 0.00037008271 0.0010480245 0.0012832091 -0.0012209855 -379.54694 0 433300 -379.54694 -379.54694 4.4679758e-06 3.5562391e-06 7.2765154e-07 9.1200368e-06 -379.54694 0 433400 -379.54694 -379.54694 -5.6249641e-09 -7.6732929e-09 -2.8483935e-08 1.9282336e-08 -379.54694 0 433462 -379.54694 -379.54694 6.9872285e-09 2.9923006e-08 -4.021661e-09 -4.9396592e-09 -379.54694 0 Loop time of 2.36522 on 1 procs for 733 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 = -379.546852731 -379.546942022 -379.546942022 Force two-norm initial, final = 0.162059 2.73775e-11 Force max component initial, final = 0.159014 2.61575e-11 Final line search alpha, max atom move = 1 2.61575e-11 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1472 | 2.1472 | 2.1472 | 0.0 | 90.78 Neigh | 0.024783 | 0.024783 | 0.024783 | 0.0 | 1.05 Comm | 0.031298 | 0.031298 | 0.031298 | 0.0 | 1.32 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00085163 | 0.00085163 | 0.00085163 | 0.0 | 0.04 Other | | 0.161 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 433462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433462 -379.56147 -379.56147 99.504964 174.60963 13.614613 110.29064 -379.56147 0 433500 -379.5615 -379.5615 -1.3381797 2.6027739 -2.2004043 -4.4169088 -379.5615 0 433600 -379.5615 -379.5615 -1.0344586 0.047244595 -2.8566151 -0.29400538 -379.5615 0 433700 -379.5615 -379.5615 -0.25643641 -0.22208411 -0.26062132 -0.28660378 -379.5615 0 433800 -379.5615 -379.5615 -0.012840544 -0.014526356 -0.01443449 -0.0095607877 -379.5615 0 433900 -379.5615 -379.5615 -5.3856658e-05 -4.8433679e-05 -4.0402403e-05 -7.2733894e-05 -379.5615 0 434000 -379.5615 -379.5615 -5.1381249e-07 -7.5008169e-07 -5.5173266e-07 -2.3962313e-07 -379.5615 0 434059 -379.5615 -379.5615 -4.2750125e-08 -7.2098841e-08 -2.6058867e-08 -3.0092667e-08 -379.5615 0 Loop time of 1.68638 on 1 procs for 597 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 = -379.561467533 -379.561504824 -379.561504824 Force two-norm initial, final = 0.181827 7.39602e-11 Force max component initial, final = 0.152634 6.30239e-11 Final line search alpha, max atom move = 1 6.30239e-11 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4962 | 1.4962 | 1.4962 | 0.0 | 88.72 Neigh | 0.020699 | 0.020699 | 0.020699 | 0.0 | 1.23 Comm | 0.050404 | 0.050404 | 0.050404 | 0.0 | 2.99 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.016369 | 0.016369 | 0.016369 | 0.0 | 0.97 Other | | 0.1026 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 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 : 434059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434059 -379.60038 -379.60038 86.090068 268.82163 11.16706 -21.718482 -379.60038 0 434100 -379.60053 -379.60053 -2.3507977 8.5799804 -2.2609756 -13.371398 -379.60053 0 434200 -379.60054 -379.60054 0.69543165 -2.0455048 4.5965008 -0.46470103 -379.60054 0 434300 -379.60054 -379.60054 -3.7072001 -3.4864708 -5.6706897 -1.9644399 -379.60054 0 434400 -379.60054 -379.60054 -0.0060269617 -0.013674328 -0.014609753 0.010203196 -379.60054 0 434500 -379.60054 -379.60054 0.0005689414 -0.00033338414 0.0019255655 0.00011464279 -379.60054 0 434506 -379.60054 -379.60054 0.004518041 0.0012444421 0.0035159493 0.0087937317 -379.60054 0 Loop time of 1.62232 on 1 procs for 447 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 = -379.60038171 -379.600539589 -379.600539589 Force two-norm initial, final = 0.239707 8.42075e-06 Force max component initial, final = 0.235005 7.68817e-06 Final line search alpha, max atom move = 1 7.68817e-06 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.456 | 1.456 | 1.456 | 0.0 | 89.75 Neigh | 0.031278 | 0.031278 | 0.031278 | 0.0 | 1.93 Comm | 0.035941 | 0.035941 | 0.035941 | 0.0 | 2.22 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.04 Other | | 0.09834 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 434506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434506 -379.66299 -379.66299 -23.20192 158.79411 7.5689365 -235.96881 -379.66299 0 434600 -379.6638 -379.6638 -0.010476305 7.3106634 -17.63303 10.290938 -379.6638 0 434700 -379.66382 -379.66382 1.1969427 1.5263761 3.8711348 -1.8066828 -379.66382 0 434800 -379.66382 -379.66382 -0.3530792 0.84319698 -0.95361269 -0.9488219 -379.66382 0 434900 -379.66382 -379.66382 0.14028777 0.16688192 0.064487304 0.1894941 -379.66382 0 435000 -379.66382 -379.66382 0.009594388 0.0071850941 0.012317441 0.009280629 -379.66382 0 435100 -379.66382 -379.66382 0.0039756484 0.0038229275 0.0069111131 0.0011929048 -379.66382 0 435200 -379.66382 -379.66382 0.0020687803 0.00061836145 0.003687952 0.0019000275 -379.66382 0 435300 -379.66382 -379.66382 -6.5301791e-06 9.8152961e-05 -4.2803991e-05 -7.4939508e-05 -379.66382 0 435400 -379.66382 -379.66382 -5.0108691e-07 -1.5606679e-06 -3.5812565e-07 4.1553281e-07 -379.66382 0 435475 -379.66382 -379.66382 -1.2990679e-08 -2.318733e-08 -5.2119495e-09 -1.0572758e-08 -379.66382 0 Loop time of 2.45532 on 1 procs for 969 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 = -379.662990451 -379.663823879 -379.663823879 Force two-norm initial, final = 0.263128 2.43222e-11 Force max component initial, final = 0.206288 2.02665e-11 Final line search alpha, max atom move = 1 2.02665e-11 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1288 | 2.1288 | 2.1288 | 0.0 | 86.70 Neigh | 0.074444 | 0.074444 | 0.074444 | 0.0 | 3.03 Comm | 0.043819 | 0.043819 | 0.043819 | 0.0 | 1.78 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01 Modify | 0.0011885 | 0.0011885 | 0.0011885 | 0.0 | 0.05 Other | | 0.2068 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 64 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 435475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435475 -379.75041 -379.75041 -120.33792 75.755811 -2.9221948 -433.84739 -379.75041 0 435500 -379.75205 -379.75205 -56.470956 -72.393499 -31.345104 -65.674266 -379.75205 0 435600 -379.75226 -379.75226 -2.3916703 -1.3433577 -2.9039126 -2.9277406 -379.75226 0 435700 -379.75226 -379.75226 -0.84813405 -1.2947306 0.32793997 -1.5776116 -379.75226 0 435800 -379.75226 -379.75226 -0.020896843 -0.0027881241 -0.035852916 -0.024049488 -379.75226 0 435900 -379.75226 -379.75226 -0.00086396834 -0.0007348003 -0.00099259768 -0.00086450703 -379.75226 0 435919 -379.75226 -379.75226 6.5164887e-06 6.3613159e-06 1.9598712e-06 1.1228279e-05 -379.75226 0 Loop time of 1.10429 on 1 procs for 444 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 = -379.75041067 -379.752262412 -379.752262412 Force two-norm initial, final = 0.404839 2.0214e-07 Force max component initial, final = 0.379222 5.473e-08 Final line search alpha, max atom move = 1 5.473e-08 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88411 | 0.88411 | 0.88411 | 0.0 | 80.06 Neigh | 0.12005 | 0.12005 | 0.12005 | 0.0 | 10.87 Comm | 0.036114 | 0.036114 | 0.036114 | 0.0 | 3.27 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.05 Other | | 0.06338 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35907 ave 35907 max 35907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35907 Ave neighs/atom = 309.543 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 : 435919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435919 -379.85902 -379.85902 -108.31842 209.3751 -25.585724 -508.74464 -379.85902 0 436000 -379.8611 -379.8611 -16.987079 -13.218221 -24.362041 -13.380976 -379.8611 0 436100 -379.86116 -379.86116 -0.27574964 -0.62927765 -0.44173775 0.24376647 -379.86116 0 436200 -379.86116 -379.86116 0.15482162 0.20159574 0.095990306 0.1668788 -379.86116 0 436300 -379.86116 -379.86116 0.001789059 -0.00021300766 -0.0031682392 0.0087484239 -379.86116 0 436340 -379.86116 -379.86116 0.0015344464 0.0011616368 0.0087518312 -0.0053101287 -379.86116 0 Loop time of 1.43671 on 1 procs for 421 steps with 116 atoms 54.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.859022581 -379.861161828 -379.861161828 Force two-norm initial, final = 0.500908 1.03631e-05 Force max component initial, final = 0.444573 7.64643e-06 Final line search alpha, max atom move = 1 7.64643e-06 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1656 | 1.1656 | 1.1656 | 0.0 | 81.13 Neigh | 0.13534 | 0.13534 | 0.13534 | 0.0 | 9.42 Comm | 0.048654 | 0.048654 | 0.048654 | 0.0 | 3.39 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.03 Other | | 0.08656 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 436340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436340 -379.97778 -379.97778 -38.814872 406.35361 -50.416218 -472.38201 -379.97778 0 436400 -379.97942 -379.97942 1.8418463 -1.7544278 -3.6800907 10.960057 -379.97942 0 436500 -379.97947 -379.97947 -0.37444338 -1.2986123 -0.63100286 0.80628498 -379.97947 0 436600 -379.97947 -379.97947 -1.4762706 -2.0241119 -1.7173511 -0.68734869 -379.97947 0 436700 -379.97947 -379.97947 -1.1692164 -1.6325624 -0.55583986 -1.3192469 -379.97947 0 436800 -379.97947 -379.97947 -0.054427435 -0.27838772 0.096207264 0.018898152 -379.97947 0 436900 -379.97947 -379.97947 -0.0014530517 -0.0017282797 2.4643441e-06 -0.0026333399 -379.97947 0 437000 -379.97947 -379.97947 -0.00023011394 0.0001488185 -0.00045235805 -0.00038680228 -379.97947 0 437100 -379.97947 -379.97947 -5.5668743e-08 2.6569926e-06 -2.7391336e-06 -8.4865253e-08 -379.97947 0 437200 -379.97947 -379.97947 1.8262204e-10 5.0815748e-11 1.4219275e-09 -9.248771e-10 -379.97947 0 437223 -379.97947 -379.97947 -5.1224842e-09 -4.6776969e-10 -3.0982882e-09 -1.1801395e-08 -379.97947 0 Loop time of 2.21349 on 1 procs for 883 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.977780707 -379.979467796 -379.979467796 Force two-norm initial, final = 0.561092 1.09543e-11 Force max component initial, final = 0.412705 1.03125e-11 Final line search alpha, max atom move = 1 1.03125e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9557 | 1.9557 | 1.9557 | 0.0 | 88.35 Neigh | 0.063874 | 0.063874 | 0.063874 | 0.0 | 2.89 Comm | 0.037864 | 0.037864 | 0.037864 | 0.0 | 1.71 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.00094056 | 0.00094056 | 0.00094056 | 0.0 | 0.04 Other | | 0.1549 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 437223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437223 -380.09359 -380.09359 21.883614 498.08187 -67.19827 -365.23275 -380.09359 0 437300 -380.09455 -380.09455 -2.9933795 -3.2409878 11.125073 -16.864224 -380.09455 0 437400 -380.09458 -380.09458 0.57344073 0.17470553 -0.020761108 1.5663778 -380.09458 0 437500 -380.09458 -380.09458 0.16085207 0.10402356 0.13506999 0.24346267 -380.09458 0 437600 -380.09458 -380.09458 0.022616806 0.014768311 0.024358236 0.028723871 -380.09458 0 437700 -380.09458 -380.09458 0.00092814028 -0.00085940013 -0.00062161475 0.0042654357 -380.09458 0 437800 -380.09458 -380.09458 0.0018945868 0.0018703249 0.0016505816 0.0021628539 -380.09458 0 437900 -380.09458 -380.09458 0.00066634914 0.0012536392 0.00044003666 0.00030537154 -380.09458 0 438000 -380.09458 -380.09458 1.4386097e-08 -1.9495006e-08 3.0434231e-07 -2.4168902e-07 -380.09458 0 438100 -380.09458 -380.09458 4.5089066e-08 1.2600722e-07 -1.0350255e-09 1.0295e-08 -380.09458 0 438110 -380.09458 -380.09458 -7.8241772e-09 1.570105e-08 1.4902426e-08 -5.4076008e-08 -380.09458 0 Loop time of 2.78093 on 1 procs for 887 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 = -380.093593616 -380.09458218 -380.09458218 Force two-norm initial, final = 0.552053 5.44815e-11 Force max component initial, final = 0.435105 4.72485e-11 Final line search alpha, max atom move = 1 4.72485e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3567 | 2.3567 | 2.3567 | 0.0 | 84.74 Neigh | 0.168 | 0.168 | 0.168 | 0.0 | 6.04 Comm | 0.056666 | 0.056666 | 0.056666 | 0.0 | 2.04 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.01 Modify | 0.0011184 | 0.0011184 | 0.0011184 | 0.0 | 0.04 Other | | 0.1983 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 438110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438110 -380.19678 -380.19678 37.112186 429.0634 -83.554984 -234.17186 -380.19678 0 438200 -380.1972 -380.1972 0.84533092 1.9624896 4.2235046 -3.6500014 -380.1972 0 438300 -380.1972 -380.1972 -0.71378155 -0.19394949 -0.92682342 -1.0205717 -380.1972 0 438400 -380.1972 -380.1972 0.09561891 0.1054139 0.13306516 0.048377671 -380.1972 0 438500 -380.1972 -380.1972 -0.0011574586 -0.0083204676 -0.0066873387 0.01153543 -380.1972 0 438600 -380.1972 -380.1972 -0.00066380441 0.00067725405 0.0012801375 -0.0039488048 -380.1972 0 438700 -380.1972 -380.1972 -0.0001525595 -0.00022816207 -0.00041368587 0.00018416944 -380.1972 0 438800 -380.1972 -380.1972 -2.4327403e-06 -6.5125774e-06 7.0197423e-06 -7.8053859e-06 -380.1972 0 438900 -380.1972 -380.1972 -9.5285304e-09 3.4429115e-08 -4.6390762e-08 -1.6623945e-08 -380.1972 0 438996 -380.1972 -380.1972 -5.9872167e-09 -1.474451e-08 -2.1487987e-09 -1.0683412e-09 -380.1972 0 Loop time of 1.82132 on 1 procs for 886 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 = -380.196781336 -380.197198388 -380.197198388 Force two-norm initial, final = 0.438048 1.36031e-11 Force max component initial, final = 0.3748 1.28759e-11 Final line search alpha, max atom move = 1 1.28759e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6141 | 1.6141 | 1.6141 | 0.0 | 88.62 Neigh | 0.022566 | 0.022566 | 0.022566 | 0.0 | 1.24 Comm | 0.054479 | 0.054479 | 0.054479 | 0.0 | 2.99 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.0011127 | 0.0011127 | 0.0011127 | 0.0 | 0.06 Other | | 0.1288 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 438996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438996 -380.2822 -380.2822 47.025487 354.70525 -63.611897 -150.0169 -380.2822 0 439000 -380.28226 -380.28226 -152.80701 -121.19822 -145.95182 -191.27098 -380.28226 0 439100 -380.28236 -380.28236 2.607094 4.1293956 1.28542 2.4064665 -380.28236 0 439200 -380.28236 -380.28236 0.062492583 -1.0309243 -0.37094971 1.5893518 -380.28236 0 439300 -380.28236 -380.28236 0.32865285 0.2741271 0.67388621 0.037945248 -380.28236 0 439400 -380.28236 -380.28236 -0.0018888531 -0.00075050206 -0.0031101608 -0.0018058965 -380.28236 0 439500 -380.28236 -380.28236 -0.0025314695 0.0029121295 -0.0086133457 -0.0018931922 -380.28236 0 439600 -380.28236 -380.28236 -0.0001226817 -0.00046651227 0.00057306271 -0.00047459553 -380.28236 0 439700 -380.28236 -380.28236 -4.3738712e-08 -8.7936132e-06 1.1519778e-05 -2.8573809e-06 -380.28236 0 439800 -380.28236 -380.28236 -1.1571338e-08 2.3520093e-09 -2.2777371e-08 -1.4288654e-08 -380.28236 0 439900 -380.28236 -380.28236 3.2784216e-08 2.5556599e-08 2.8401341e-08 4.4394708e-08 -380.28236 0 439927 -380.28236 -380.28236 9.1104575e-09 1.2049492e-08 6.7640141e-09 8.517866e-09 -380.28236 0 Loop time of 2.81902 on 1 procs for 931 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 = -380.282198785 -380.282356839 -380.282356839 Force two-norm initial, final = 0.342741 1.42363e-11 Force max component initial, final = 0.309846 1.05232e-11 Final line search alpha, max atom move = 1 1.05232e-11 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5175 | 2.5175 | 2.5175 | 0.0 | 89.30 Neigh | 0.03728 | 0.03728 | 0.03728 | 0.0 | 1.32 Comm | 0.041225 | 0.041225 | 0.041225 | 0.0 | 1.46 Output | 0.00026846 | 0.00026846 | 0.00026846 | 0.0 | 0.01 Modify | 0.0012372 | 0.0012372 | 0.0012372 | 0.0 | 0.04 Other | | 0.2215 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 439927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439927 -380.34854 -380.34854 33.07287 271.56883 -18.06486 -154.28536 -380.34854 0 440000 -380.34866 -380.34866 3.1137742 5.0669317 2.5130636 1.7613272 -380.34866 0 440100 -380.34866 -380.34866 2.7859957 3.2906589 1.9503386 3.1169896 -380.34866 0 440200 -380.34866 -380.34866 0.0060547291 0.0082633634 0.013189673 -0.003288849 -380.34866 0 440300 -380.34866 -380.34866 8.9746376e-05 0.0009580932 -0.00010658256 -0.00058227151 -380.34866 0 440400 -380.34866 -380.34866 3.6303313e-07 5.6306418e-07 1.488655e-07 3.7716971e-07 -380.34866 0 440500 -380.34866 -380.34866 -4.1295521e-10 1.5276151e-09 3.3980178e-09 -6.1644985e-09 -380.34866 0 440509 -380.34866 -380.34866 4.9114396e-09 -4.8974542e-09 6.7297247e-09 1.2902048e-08 -380.34866 0 Loop time of 1.96556 on 1 procs for 582 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 = -380.348544858 -380.348656732 -380.348656732 Force two-norm initial, final = 0.274331 1.41002e-11 Force max component initial, final = 0.237228 1.12719e-11 Final line search alpha, max atom move = 1 1.12719e-11 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7796 | 1.7796 | 1.7796 | 0.0 | 90.54 Neigh | 0.0089221 | 0.0089221 | 0.0089221 | 0.0 | 0.45 Comm | 0.037505 | 0.037505 | 0.037505 | 0.0 | 1.91 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00078058 | 0.00078058 | 0.00078058 | 0.0 | 0.04 Other | | 0.1386 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 440509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440509 -380.39639 -380.39639 4.9197036 158.34941 35.991556 -179.58185 -380.39639 0 440600 -380.39651 -380.39651 -1.929686 -1.6354067 5.54408 -9.6977313 -380.39651 0 440700 -380.39651 -380.39651 0.0074156755 -0.12696214 0.04019033 0.10901884 -380.39651 0 440800 -380.39651 -380.39651 0.00077576618 -0.019897588 0.033102506 -0.010877619 -380.39651 0 440900 -380.39651 -380.39651 0.0044440739 0.010851607 -0.0027274829 0.0052080974 -380.39651 0 441000 -380.39651 -380.39651 3.0272002e-07 6.4170626e-07 5.5779311e-07 -2.9133929e-07 -380.39651 0 441100 -380.39651 -380.39651 -8.0058503e-09 -5.419872e-09 -1.0551723e-08 -8.0459559e-09 -380.39651 0 441163 -380.39651 -380.39651 4.2556242e-09 7.2020403e-09 4.4127276e-09 1.1521046e-09 -380.39651 0 Loop time of 1.5622 on 1 procs for 654 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 = -380.396392681 -380.396509324 -380.396509324 Force two-norm initial, final = 0.212841 1.07831e-11 Force max component initial, final = 0.156874 6.29048e-12 Final line search alpha, max atom move = 1 6.29048e-12 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3776 | 1.3776 | 1.3776 | 0.0 | 88.18 Neigh | 0.055285 | 0.055285 | 0.055285 | 0.0 | 3.54 Comm | 0.038847 | 0.038847 | 0.038847 | 0.0 | 2.49 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.05 Other | | 0.08955 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 441163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441163 -380.42598 -380.42598 -11.592679 33.1769 93.390758 -161.3457 -380.42598 0 441200 -380.42606 -380.42606 5.8294507 9.5750641 -4.4922188 12.405507 -380.42606 0 441300 -380.42607 -380.42607 -0.094246505 -1.5926456 3.3028195 -1.9929134 -380.42607 0 441400 -380.42607 -380.42607 -0.0056666233 0.00066659013 0.082110692 -0.099777152 -380.42607 0 441500 -380.42607 -380.42607 0.0017162138 0.0012646622 0.0074212821 -0.0035373031 -380.42607 0 441600 -380.42607 -380.42607 1.1269119e-05 0.00010908322 -6.1253083e-05 -1.4022783e-05 -380.42607 0 441700 -380.42607 -380.42607 2.447151e-07 -3.0934157e-07 8.5017387e-07 1.9331299e-07 -380.42607 0 441783 -380.42607 -380.42607 -4.6248584e-09 -1.0174509e-08 -8.6245465e-09 4.9244799e-09 -380.42607 0 Loop time of 1.9489 on 1 procs for 620 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 = -380.425976768 -380.426073855 -380.426073855 Force two-norm initial, final = 0.16696 1.60449e-11 Force max component initial, final = 0.140941 8.88726e-12 Final line search alpha, max atom move = 1 8.88726e-12 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7312 | 1.7312 | 1.7312 | 0.0 | 88.83 Neigh | 0.022524 | 0.022524 | 0.022524 | 0.0 | 1.16 Comm | 0.026583 | 0.026583 | 0.026583 | 0.0 | 1.36 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.04 Other | | 0.1677 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35954 ave 35954 max 35954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35954 Ave neighs/atom = 309.948 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 : 441783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441783 -380.4367 -380.4367 -10.200902 -82.007254 152.49276 -101.08821 -380.4367 0 441800 -380.43674 -380.43674 -3.9816625 7.0056617 19.18553 -38.136179 -380.43674 0 441900 -380.43675 -380.43675 5.0710216 5.7066514 6.5087656 2.9976477 -380.43675 0 442000 -380.43675 -380.43675 -0.34759096 -0.23792387 -0.28296186 -0.52188715 -380.43675 0 442100 -380.43675 -380.43675 -0.003753401 -0.0014553085 -0.0077388394 -0.002066055 -380.43675 0 442181 -380.43675 -380.43675 6.2016372e-06 4.6038711e-05 2.3182754e-05 -5.0616554e-05 -380.43675 0 Loop time of 1.52618 on 1 procs for 398 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 = -380.436696174 -380.436750718 -380.436750718 Force two-norm initial, final = 0.175971 1.18994e-07 Force max component initial, final = 0.133204 4.42163e-08 Final line search alpha, max atom move = 1 4.42163e-08 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3692 | 1.3692 | 1.3692 | 0.0 | 89.71 Neigh | 0.043643 | 0.043643 | 0.043643 | 0.0 | 2.86 Comm | 0.01803 | 0.01803 | 0.01803 | 0.0 | 1.18 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.03 Other | | 0.09473 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35982 ave 35982 max 35982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35982 Ave neighs/atom = 310.19 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 : 442181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442181 -380.42745 -380.42745 1.0673729 -184.24297 204.99351 -17.548421 -380.42745 0 442200 -380.42749 -380.42749 -1.4384124 -4.6278689 -1.0067751 1.3194067 -380.42749 0 442300 -380.42749 -380.42749 -0.49888948 -0.020319377 0.44885164 -1.9252007 -380.42749 0 442400 -380.42749 -380.42749 -0.1640172 -0.14236798 0.37256829 -0.72225192 -380.42749 0 442500 -380.42749 -380.42749 -0.51343163 -0.48588868 -0.40824611 -0.64616009 -380.42749 0 442571 -380.42749 -380.42749 0.0011813017 0.010204488 -0.0078088898 0.0011483072 -380.42749 0 Loop time of 1.56534 on 1 procs for 390 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 = -380.427453023 -380.427489734 -380.427489734 Force two-norm initial, final = 0.241448 2.23137e-05 Force max component initial, final = 0.17906 8.91484e-06 Final line search alpha, max atom move = 1 8.91484e-06 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4482 | 1.4482 | 1.4482 | 0.0 | 92.51 Neigh | 0.0045669 | 0.0045669 | 0.0045669 | 0.0 | 0.29 Comm | 0.017642 | 0.017642 | 0.017642 | 0.0 | 1.13 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.04 Other | | 0.0943 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 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 : 442571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442571 -380.39684 -380.39684 20.80942 -249.80238 235.04093 77.189708 -380.39684 0 442600 -380.39689 -380.39689 0.83108092 0.41479952 1.5806725 0.49777069 -380.39689 0 442700 -380.3969 -380.3969 0.89501675 0.72656611 1.0245942 0.93388993 -380.3969 0 442800 -380.3969 -380.3969 0.64376948 0.45524996 1.2894178 0.18664069 -380.3969 0 442900 -380.3969 -380.3969 -0.24522029 -0.52730726 -0.25155331 0.043199702 -380.3969 0 443000 -380.3969 -380.3969 0.010305551 0.01464707 0.0070761039 0.009193479 -380.3969 0 443100 -380.3969 -380.3969 0.00034731007 0.0013569574 -0.00036982054 5.4793361e-05 -380.3969 0 443200 -380.3969 -380.3969 7.7716327e-06 0.00011360881 -1.6596953e-05 -7.3696962e-05 -380.3969 0 443250 -380.3969 -380.3969 2.0225617e-06 -2.5231797e-07 4.6960382e-06 1.6239648e-06 -380.3969 0 Loop time of 1.51114 on 1 procs for 679 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 = -380.396840378 -380.396896935 -380.396896935 Force two-norm initial, final = 0.307228 7.79926e-09 Force max component initial, final = 0.2182 4.10126e-09 Final line search alpha, max atom move = 1 4.10126e-09 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3424 | 1.3424 | 1.3424 | 0.0 | 88.83 Neigh | 0.020787 | 0.020787 | 0.020787 | 0.0 | 1.38 Comm | 0.048187 | 0.048187 | 0.048187 | 0.0 | 3.19 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.05 Other | | 0.0988 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5920 ave 5920 max 5920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35986 ave 35986 max 35986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35986 Ave neighs/atom = 310.224 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 : 443250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443250 -380.34414 -380.34414 30.389147 -304.87049 224.81339 171.22454 -380.34414 0 443300 -380.34426 -380.34426 0.042966978 -0.5349174 0.42538282 0.23843551 -380.34426 0 443400 -380.34426 -380.34426 -1.2745765 -2.8014456 0.16027327 -1.1825572 -380.34426 0 443500 -380.34426 -380.34426 -0.082514827 -0.048887934 -0.067113821 -0.13154273 -380.34426 0 443600 -380.34426 -380.34426 -0.20311965 0.10433354 -0.24642717 -0.46726531 -380.34426 0 443700 -380.34426 -380.34426 -0.00084611466 0.00089240484 -0.0018403163 -0.0015904325 -380.34426 0 443800 -380.34426 -380.34426 -3.6639645e-06 -9.3576156e-06 -5.7296335e-06 4.0953556e-06 -380.34426 0 443900 -380.34426 -380.34426 5.9656739e-08 2.4799965e-07 3.0487289e-07 -3.7390232e-07 -380.34426 0 443994 -380.34426 -380.34426 7.4282262e-09 -4.3424917e-08 1.2033385e-07 -5.4624254e-08 -380.34426 0 Loop time of 1.84062 on 1 procs for 744 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.344140544 -380.344258013 -380.344258013 Force two-norm initial, final = 0.36367 1.21958e-10 Force max component initial, final = 0.266305 1.05095e-10 Final line search alpha, max atom move = 1 1.05095e-10 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6285 | 1.6285 | 1.6285 | 0.0 | 88.48 Neigh | 0.005609 | 0.005609 | 0.005609 | 0.0 | 0.30 Comm | 0.032555 | 0.032555 | 0.032555 | 0.0 | 1.77 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.016575 | 0.016575 | 0.016575 | 0.0 | 0.90 Other | | 0.1572 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35978 ave 35978 max 35978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35978 Ave neighs/atom = 310.155 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 : 443994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443994 -380.28002 -380.28002 61.803732 48.153956 -260.39519 397.65243 -380.28002 0 444000 -380.28039 -380.28039 43.542976 45.927642 87.62231 -2.9210258 -380.28039 0 444100 -380.28057 -380.28057 -6.8108781 -8.4139699 -5.9641569 -6.0545075 -380.28057 0 444200 -380.28057 -380.28057 0.61340063 1.6354167 0.57464496 -0.3698598 -380.28057 0 444300 -380.28057 -380.28057 -1.6020999 -1.9071323 -1.199733 -1.6994343 -380.28057 0 444400 -380.28057 -380.28057 -0.0095740735 -0.032570088 0.0076768744 -0.003829007 -380.28057 0 444500 -380.28057 -380.28057 0.0017236373 0.0017917715 0.002537731 0.00084140935 -380.28057 0 444600 -380.28057 -380.28057 1.2012368e-05 1.0354259e-05 2.6532327e-05 -8.4948109e-07 -380.28057 0 444700 -380.28057 -380.28057 -8.1653522e-06 -9.373856e-06 -5.033599e-06 -1.0088602e-05 -380.28057 0 444800 -380.28057 -380.28057 -2.771419e-09 5.9031053e-09 5.1541182e-09 -1.937148e-08 -380.28057 0 444863 -380.28057 -380.28057 5.4953087e-09 1.153895e-08 2.3090662e-09 2.6379097e-09 -380.28057 0 Loop time of 2.38879 on 1 procs for 869 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.280015493 -380.280569833 -380.280569833 Force two-norm initial, final = 0.423562 1.08595e-11 Force max component initial, final = 0.347357 1.00798e-11 Final line search alpha, max atom move = 1 1.00798e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1687 | 2.1687 | 2.1687 | 0.0 | 90.79 Neigh | 0.040178 | 0.040178 | 0.040178 | 0.0 | 1.68 Comm | 0.052219 | 0.052219 | 0.052219 | 0.0 | 2.19 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.01 Modify | 0.001085 | 0.001085 | 0.001085 | 0.0 | 0.05 Other | | 0.1264 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35954 ave 35954 max 35954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35954 Ave neighs/atom = 309.948 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 : 444863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444863 -380.19814 -380.19814 31.714904 -374.31493 148.70017 320.75947 -380.19814 0 444900 -380.19854 -380.19854 -2.2461442 -0.12380315 -3.3015186 -3.313111 -380.19854 0 445000 -380.19856 -380.19856 -2.1368167 -0.30197937 -2.0340359 -4.0744347 -380.19856 0 445100 -380.19856 -380.19856 -0.34933152 -0.43806679 -0.12788944 -0.48203832 -380.19856 0 445199 -380.19856 -380.19856 -0.017028206 -0.023594085 -0.0051694782 -0.022321056 -380.19856 0 Loop time of 1.24277 on 1 procs for 336 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 = -380.198140651 -380.198560483 -380.198560483 Force two-norm initial, final = 0.453773 3.24531e-05 Force max component initial, final = 0.326988 2.06173e-05 Final line search alpha, max atom move = 1 2.06173e-05 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1528 | 1.1528 | 1.1528 | 0.0 | 92.76 Neigh | 0.020599 | 0.020599 | 0.020599 | 0.0 | 1.66 Comm | 0.014622 | 0.014622 | 0.014622 | 0.0 | 1.18 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.03 Other | | 0.05429 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 445199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445199 -380.10224 -380.10224 -11.428041 -480.06627 51.371558 394.41059 -380.10224 0 445200 -380.10236 -380.10236 17.206651 -6.2906133 85.337309 -27.426741 -380.10236 0 445300 -380.10299 -380.10299 -7.5973573 -9.2909785 -6.3423987 -7.1586948 -380.10299 0 445400 -380.10299 -380.10299 0.048657877 0.070856885 0.58525604 -0.5101393 -380.10299 0 445500 -380.10299 -380.10299 -0.033136082 0.56854463 -0.073305398 -0.59464748 -380.10299 0 445600 -380.10299 -380.10299 7.3673838e-05 -0.009777678 -0.0043428201 0.01434152 -380.10299 0 445700 -380.10299 -380.10299 -0.00014505991 -0.00013569602 -0.00015551333 -0.00014397039 -380.10299 0 445800 -380.10299 -380.10299 1.9768523e-06 1.6021456e-06 3.0283483e-06 1.300063e-06 -380.10299 0 445843 -380.10299 -380.10299 1.1322016e-08 -8.8787828e-09 1.1426186e-08 3.1418646e-08 -380.10299 0 Loop time of 2.11688 on 1 procs for 644 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 = -380.102243211 -380.102993719 -380.102993719 Force two-norm initial, final = 0.551458 4.49874e-11 Force max component initial, final = 0.41938 2.7441e-11 Final line search alpha, max atom move = 1 2.7441e-11 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8941 | 1.8941 | 1.8941 | 0.0 | 89.47 Neigh | 0.042843 | 0.042843 | 0.042843 | 0.0 | 2.02 Comm | 0.043831 | 0.043831 | 0.043831 | 0.0 | 2.07 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.012996 | 0.012996 | 0.012996 | 0.0 | 0.61 Other | | 0.123 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 445843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445843 -380.00131 -380.00131 -0.6805649 -422.83762 -9.2711267 430.06706 -380.00131 0 445900 -380.0023 -380.0023 6.6505977 0.62556175 19.655428 -0.32919627 -380.0023 0 446000 -380.00233 -380.00233 -4.1176977 -3.1667029 -4.408849 -4.7775412 -380.00233 0 446100 -380.00233 -380.00233 0.34344796 -0.54109803 -0.40941613 1.980858 -380.00233 0 446200 -380.00233 -380.00233 -0.026257975 0.80905214 -1.208979 0.32115289 -380.00233 0 446300 -380.00233 -380.00233 -0.12102497 -0.034465167 -0.16182444 -0.16678529 -380.00233 0 446400 -380.00233 -380.00233 -0.0039938789 -0.0035988823 -0.0029200023 -0.0054627521 -380.00233 0 446500 -380.00233 -380.00233 -0.0043314883 -0.0076589211 -0.0033503292 -0.0019852147 -380.00233 0 446584 -380.00233 -380.00233 9.7525548e-06 -0.00035742217 -0.00026996511 0.00065664494 -380.00233 0 Loop time of 1.78932 on 1 procs for 741 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 = -380.001305006 -380.002330794 -380.002330794 Force two-norm initial, final = 0.537712 6.98048e-07 Force max component initial, final = 0.375703 5.73521e-07 Final line search alpha, max atom move = 1 5.73521e-07 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5329 | 1.5329 | 1.5329 | 0.0 | 85.67 Neigh | 0.067911 | 0.067911 | 0.067911 | 0.0 | 3.80 Comm | 0.035057 | 0.035057 | 0.035057 | 0.0 | 1.96 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.0010056 | 0.0010056 | 0.0010056 | 0.0 | 0.06 Other | | 0.1523 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 446584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446584 -379.90561 -379.90561 56.487681 -256.09165 -11.887492 437.44219 -379.90561 0 446600 -379.90669 -379.90669 -57.43197 29.24896 -152.48561 -49.059258 -379.90669 0 446700 -379.90679 -379.90679 -1.0998455 -0.92560192 -1.0074486 -1.366486 -379.90679 0 446800 -379.90679 -379.90679 -0.72185539 -1.4655417 -0.97962992 0.27960549 -379.90679 0 446900 -379.90679 -379.90679 0.00043910764 0.0013558943 0.0029470954 -0.0029856668 -379.90679 0 447000 -379.90679 -379.90679 0.0028806762 0.0031740003 0.0024013164 0.0030667119 -379.90679 0 447100 -379.90679 -379.90679 -4.4626572e-08 -4.4343496e-08 -4.617466e-08 -4.3361558e-08 -379.90679 0 447182 -379.90679 -379.90679 -5.0545701e-09 -7.9839335e-09 -4.6989274e-09 -2.4808494e-09 -379.90679 0 Loop time of 1.43934 on 1 procs for 598 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 = -379.905614175 -379.906788817 -379.906788817 Force two-norm initial, final = 0.458201 1.12281e-11 Force max component initial, final = 0.382154 6.97634e-12 Final line search alpha, max atom move = 1 6.97634e-12 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2305 | 1.2305 | 1.2305 | 0.0 | 85.49 Neigh | 0.076772 | 0.076772 | 0.076772 | 0.0 | 5.33 Comm | 0.028064 | 0.028064 | 0.028064 | 0.0 | 1.95 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.05 Other | | 0.1032 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5774 ave 5774 max 5774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 Neighbor list builds = 67 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 : 447182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447182 -379.8239 -379.8239 75.423317 -174.08323 6.2528728 394.1003 -379.8239 0 447200 -379.8248 -379.8248 1.7571713 0.12990856 -16.442854 21.584459 -379.8248 0 447300 -379.8249 -379.8249 2.9141794 0.82501541 5.1630934 2.7544294 -379.8249 0 447400 -379.8249 -379.8249 0.18924782 0.42934886 0.050169591 0.088225024 -379.8249 0 447500 -379.8249 -379.8249 0.052039471 0.014533433 0.092715261 0.048869721 -379.8249 0 447600 -379.8249 -379.8249 0.05932957 0.064639293 -0.0043430994 0.11769252 -379.8249 0 447671 -379.8249 -379.8249 -0.0015966157 0.001011799 -0.0028098528 -0.0029917933 -379.8249 0 Loop time of 1.16467 on 1 procs for 489 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 = -379.823904611 -379.824898458 -379.824898458 Force two-norm initial, final = 0.391318 3.74114e-06 Force max component initial, final = 0.344316 2.61362e-06 Final line search alpha, max atom move = 1 2.61362e-06 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0307 | 1.0307 | 1.0307 | 0.0 | 88.50 Neigh | 0.030278 | 0.030278 | 0.030278 | 0.0 | 2.60 Comm | 0.022015 | 0.022015 | 0.022015 | 0.0 | 1.89 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.05 Other | | 0.08096 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5774 ave 5774 max 5774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 447671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447671 -379.75973 -379.75973 7.073356 -284.21726 19.25113 286.1862 -379.75973 0 447700 -379.76021 -379.76021 -78.39213 -110.2473 -58.438732 -66.490359 -379.76021 0 447800 -379.76024 -379.76024 0.39786038 1.0755241 -0.83841892 0.95647593 -379.76024 0 447900 -379.76024 -379.76024 -0.38929901 -0.35584778 -0.46937311 -0.34267614 -379.76024 0 448000 -379.76024 -379.76024 -0.27567771 -0.27002573 -0.3961987 -0.1608087 -379.76024 0 448100 -379.76024 -379.76024 0.004461958 0.057170145 -0.029830113 -0.013954158 -379.76024 0 448192 -379.76024 -379.76024 0.006385342 0.011408139 -0.0033332444 0.011081132 -379.76024 0 Loop time of 1.46523 on 1 procs for 521 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.759727442 -379.760240958 -379.760240958 Force two-norm initial, final = 0.360333 1.84728e-05 Force max component initial, final = 0.250058 9.96991e-06 Final line search alpha, max atom move = 1 9.96991e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3014 | 1.3014 | 1.3014 | 0.0 | 88.82 Neigh | 0.032383 | 0.032383 | 0.032383 | 0.0 | 2.21 Comm | 0.02413 | 0.02413 | 0.02413 | 0.0 | 1.65 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.05 Other | | 0.1065 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5774 ave 5774 max 5774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 448192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448192 -379.71389 -379.71389 -22.536477 -290.41199 22.910375 199.89218 -379.71389 0 448200 -379.71405 -379.71405 -8.1871282 -5.0657273 -3.6979324 -15.797725 -379.71405 0 448300 -379.71411 -379.71411 0.58183809 -1.9028605 1.1799386 2.4684361 -379.71411 0 448400 -379.71411 -379.71411 0.049204391 -0.013833168 0.089650963 0.071795378 -379.71411 0 448476 -379.71411 -379.71411 0.0068333799 0.013591794 0.0014701788 0.0054381666 -379.71411 0 Loop time of 0.761428 on 1 procs for 284 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 = -379.71389043 -379.71410599 -379.71410599 Force two-norm initial, final = 0.311581 1.30726e-05 Force max component initial, final = 0.25376 1.18785e-05 Final line search alpha, max atom move = 1 1.18785e-05 Iterations, force evaluations = 284 568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67021 | 0.67021 | 0.67021 | 0.0 | 88.02 Neigh | 0.023621 | 0.023621 | 0.023621 | 0.0 | 3.10 Comm | 0.024111 | 0.024111 | 0.024111 | 0.0 | 3.17 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Modify | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.04 Other | | 0.0431 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5774 ave 5774 max 5774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 448476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448476 -379.68941 -379.68941 9.662892 -135.42699 16.048289 148.36738 -379.68941 0 448500 -379.68947 -379.68947 20.808264 21.970741 17.425786 23.028265 -379.68947 0 448600 -379.68948 -379.68948 0.078569767 0.122446 0.31698006 -0.20371676 -379.68948 0 448700 -379.68948 -379.68948 0.011890776 0.023555235 0.091719591 -0.0796025 -379.68948 0 448800 -379.68948 -379.68948 0.027792583 0.044284324 0.098089488 -0.058996063 -379.68948 0 448900 -379.68948 -379.68948 3.2320188e-05 0.00064810205 -0.00035822844 -0.00019291304 -379.68948 0 449000 -379.68948 -379.68948 -3.5994399e-08 1.1335711e-09 1.0650016e-07 -2.1561692e-07 -379.68948 0 449088 -379.68948 -379.68948 -4.3634843e-09 -8.9288243e-09 -7.9302049e-09 3.7685764e-09 -379.68948 0 Loop time of 1.16158 on 1 procs for 612 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 = -379.689407177 -379.689483916 -379.689483916 Force two-norm initial, final = 0.177365 2.13474e-11 Force max component initial, final = 0.129644 7.80283e-12 Final line search alpha, max atom move = 1 7.80283e-12 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0519 | 1.0519 | 1.0519 | 0.0 | 90.56 Neigh | 0.015195 | 0.015195 | 0.015195 | 0.0 | 1.31 Comm | 0.023307 | 0.023307 | 0.023307 | 0.0 | 2.01 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.06 Other | | 0.0703 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5782 ave 5782 max 5782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 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 : 449088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449088 -379.68878 -379.68878 51.590805 58.139141 2.6116485 94.021625 -379.68878 0 449100 -379.68879 -379.68879 26.586292 34.669506 38.300415 6.7889543 -379.68879 0 449200 -379.6888 -379.6888 0.78827626 0.45722841 4.9132651 -3.0056648 -379.6888 0 449300 -379.6888 -379.6888 -0.073818564 0.66684805 -0.18824943 -0.70005431 -379.6888 0 449400 -379.6888 -379.6888 0.00060562607 0.0024076501 -0.0018532534 0.0012624815 -379.6888 0 449500 -379.6888 -379.6888 -1.3878671e-05 -0.0001494125 -0.00013172471 0.00023950119 -379.6888 0 449600 -379.6888 -379.6888 -2.4000993e-08 1.7084583e-07 1.2501481e-07 -3.6786362e-07 -379.6888 0 449700 -379.6888 -379.6888 6.3234929e-09 3.6084553e-09 -7.6875636e-09 2.3049587e-08 -379.6888 0 449800 -379.6888 -379.6888 2.8659259e-10 1.7316374e-10 1.8997468e-09 -1.2131327e-09 -379.6888 0 449844 -379.6888 -379.6888 8.4283301e-10 1.5353696e-09 1.2271451e-09 -2.3401573e-10 -379.6888 0 Loop time of 1.6115 on 1 procs for 756 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 = -379.688779934 -379.688799007 -379.688799007 Force two-norm initial, final = 0.0973279 2.44951e-12 Force max component initial, final = 0.0821583 1.34166e-12 Final line search alpha, max atom move = 1 1.34166e-12 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.469 | 1.469 | 1.469 | 0.0 | 91.16 Neigh | 0.0037253 | 0.0037253 | 0.0037253 | 0.0 | 0.23 Comm | 0.028826 | 0.028826 | 0.028826 | 0.0 | 1.79 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 0.05 Other | | 0.1089 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5782 ave 5782 max 5782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 449844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449844 -379.71234 -379.71234 72.883904 212.29866 -2.6968646 9.0499114 -379.71234 0 449900 -379.7124 -379.7124 -0.26227875 -1.1076544 1.0208457 -0.70002757 -379.7124 0 450000 -379.71241 -379.71241 -0.39936457 -0.46197624 -0.32998526 -0.4061322 -379.71241 0 450100 -379.71241 -379.71241 -0.35316353 -0.26696622 -0.13634387 -0.65618049 -379.71241 0 450200 -379.71241 -379.71241 0.051927302 0.087659564 -0.65925877 0.72738111 -379.71241 0 450300 -379.71241 -379.71241 -0.030255791 -0.049154274 0.0044301835 -0.046043284 -379.71241 0 450400 -379.71241 -379.71241 -0.00025370864 -0.0001719357 -0.00029861232 -0.0002905779 -379.71241 0 450500 -379.71241 -379.71241 -7.309719e-06 -2.8641648e-05 -8.7772317e-06 1.5489723e-05 -379.71241 0 450600 -379.71241 -379.71241 -2.1964194e-07 -8.0783898e-07 3.5032645e-08 1.1388051e-07 -379.71241 0 450602 -379.71241 -379.71241 1.2456079e-07 1.3470624e-07 1.2420028e-07 1.1477586e-07 -379.71241 0 Loop time of 1.51646 on 1 procs for 758 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 = -379.71233932 -379.712405424 -379.712405424 Force two-norm initial, final = 0.188067 2.10755e-10 Force max component initial, final = 0.185519 1.17705e-10 Final line search alpha, max atom move = 1 1.17705e-10 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3926 | 1.3926 | 1.3926 | 0.0 | 91.83 Neigh | 0.0062065 | 0.0062065 | 0.0062065 | 0.0 | 0.41 Comm | 0.028656 | 0.028656 | 0.028656 | 0.0 | 1.89 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.00085592 | 0.00085592 | 0.00085592 | 0.0 | 0.06 Other | | 0.0879 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 450602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450602 -379.7592 -379.7592 25.171875 212.46928 1.4098922 -138.36355 -379.7592 0 450700 -379.75958 -379.75958 7.0335711 2.5955316 12.066026 6.4391555 -379.75958 0 450800 -379.75958 -379.75958 2.9135108 2.1119062 -0.21054654 6.8391727 -379.75958 0 450900 -379.75958 -379.75958 -0.49094912 1.8252264 1.5225314 -4.8206051 -379.75958 0 451000 -379.75958 -379.75958 0.02198422 0.093235744 -0.15633676 0.12905368 -379.75958 0 451100 -379.75958 -379.75958 -0.087735219 -0.0037154826 -0.067832933 -0.19165724 -379.75958 0 451200 -379.75958 -379.75958 0.00067720882 0.00065256949 0.00076745908 0.00061159788 -379.75958 0 451300 -379.75958 -379.75958 2.4749868e-05 -0.00015841913 1.6721212e-05 0.00021594753 -379.75958 0 451400 -379.75958 -379.75958 1.1021912e-07 2.1665239e-08 1.8879341e-07 1.201987e-07 -379.75958 0 451500 -379.75958 -379.75958 -9.7863141e-09 -1.2096264e-08 -3.9891745e-09 -1.3273504e-08 -379.75958 0 451600 -379.75958 -379.75958 -1.7560271e-09 -7.2653134e-09 1.5892781e-09 4.0795408e-10 -379.75958 0 451602 -379.75958 -379.75958 9.3394783e-09 1.4544246e-08 3.4469419e-09 1.0027247e-08 -379.75958 0 Loop time of 3.29511 on 1 procs for 1000 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 = -379.759197664 -379.759584068 -379.759584068 Force two-norm initial, final = 0.230337 1.64797e-11 Force max component initial, final = 0.185673 1.2708e-11 Final line search alpha, max atom move = 1 1.2708e-11 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0157 | 3.0157 | 3.0157 | 0.0 | 91.52 Neigh | 0.040711 | 0.040711 | 0.040711 | 0.0 | 1.24 Comm | 0.063549 | 0.063549 | 0.063549 | 0.0 | 1.93 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.0012627 | 0.0012627 | 0.0012627 | 0.0 | 0.04 Other | | 0.1737 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5774 ave 5774 max 5774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 451602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451602 -379.82967 -379.82967 -68.655603 103.82739 10.251153 -320.04535 -379.82967 0 451700 -379.8308 -379.8308 -1.4812873 -14.7039 -5.0892737 15.349312 -379.8308 0 451800 -379.8308 -379.8308 -0.20613692 -1.4814762 0.082129263 0.78093619 -379.8308 0 451900 -379.8308 -379.8308 -0.0068535003 0.039418946 -0.08100106 0.021021613 -379.8308 0 452000 -379.8308 -379.8308 0.00091202372 0.0024649249 -0.0090418632 0.0093130095 -379.8308 0 452100 -379.8308 -379.8308 4.7185223e-05 1.7220452e-05 5.8066733e-05 6.6268485e-05 -379.8308 0 452200 -379.8308 -379.8308 1.8179717e-06 1.0308479e-06 9.138317e-06 -4.7152497e-06 -379.8308 0 452300 -379.8308 -379.8308 2.8413366e-07 1.6637259e-07 3.1461192e-07 3.7141647e-07 -379.8308 0 452391 -379.8308 -379.8308 4.4119627e-09 3.2852168e-09 5.8281947e-09 4.1224765e-09 -379.8308 0 Loop time of 2.87586 on 1 procs for 789 steps with 116 atoms 59.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.829674732 -379.830800786 -379.830800786 Force two-norm initial, final = 0.311104 8.1987e-12 Force max component initial, final = 0.279666 5.09179e-12 Final line search alpha, max atom move = 1 5.09179e-12 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5081 | 2.5081 | 2.5081 | 0.0 | 87.21 Neigh | 0.12638 | 0.12638 | 0.12638 | 0.0 | 4.39 Comm | 0.038726 | 0.038726 | 0.038726 | 0.0 | 1.35 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.0010414 | 0.0010414 | 0.0010414 | 0.0 | 0.04 Other | | 0.2014 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5774 ave 5774 max 5774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 452391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452391 -379.9219 -379.9219 -60.121055 203.26251 20.164462 -403.79014 -379.9219 0 452400 -379.92291 -379.92291 141.05366 -161.45864 253.32753 331.29207 -379.92291 0 452500 -379.92335 -379.92335 -4.7799978 -10.214494 6.0294581 -10.154957 -379.92335 0 452600 -379.92335 -379.92335 -1.5153887 0.71882476 -2.4693654 -2.7956255 -379.92335 0 452700 -379.92336 -379.92336 -1.253735 -0.88163442 -3.4471017 0.56753094 -379.92336 0 452800 -379.92336 -379.92336 -0.18618315 0.012155952 -0.31848061 -0.25222479 -379.92336 0 452900 -379.92336 -379.92336 -0.10069173 -0.12501434 -0.15429754 -0.022763304 -379.92336 0 453000 -379.92336 -379.92336 -0.22284734 -0.27238066 -0.18904896 -0.2071124 -379.92336 0 453100 -379.92336 -379.92336 0.012753605 0.075734956 -0.053756747 0.016282605 -379.92336 0 453200 -379.92336 -379.92336 -0.00087346068 -0.0011092475 -0.00076436746 -0.00074676705 -379.92336 0 453263 -379.92336 -379.92336 -0.00034882605 -0.0006177695 3.1404816e-05 -0.00046011346 -379.92336 0 Loop time of 3.54286 on 1 procs for 872 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 = -379.921898943 -379.923357105 -379.923357105 Force two-norm initial, final = 0.411897 6.85309e-07 Force max component initial, final = 0.352781 5.3957e-07 Final line search alpha, max atom move = 1 5.3957e-07 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0944 | 3.0944 | 3.0944 | 0.0 | 87.34 Neigh | 0.07406 | 0.07406 | 0.07406 | 0.0 | 2.09 Comm | 0.071974 | 0.071974 | 0.071974 | 0.0 | 2.03 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.01 Modify | 0.0011849 | 0.0011849 | 0.0011849 | 0.0 | 0.03 Other | | 0.3009 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 453263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453263 -380.02675 -380.02675 18.764836 421.81196 12.17415 -377.6916 -380.02675 0 453300 -380.02778 -380.02778 -39.532235 -49.217932 1.752046 -71.130819 -380.02778 0 453400 -380.0279 -380.0279 -0.73764767 -1.4932521 -1.2653577 0.54566679 -380.0279 0 453500 -380.0279 -380.0279 -0.0069117902 -0.10617748 0.3885232 -0.3030811 -380.0279 0 453600 -380.0279 -380.0279 0.084548327 -0.099106345 0.02546283 0.32728849 -380.0279 0 453700 -380.0279 -380.0279 0.0068161367 0.02698185 -0.018046538 0.011513098 -380.0279 0 453800 -380.0279 -380.0279 0.0020610449 0.0015383902 0.002866004 0.0017787405 -380.0279 0 453838 -380.0279 -380.0279 0.0052619272 0.0023122737 0.015069643 -0.0015961355 -380.0279 0 Loop time of 2.25231 on 1 procs for 575 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 = -380.026751395 -380.027898133 -380.027898133 Force two-norm initial, final = 0.505633 1.38876e-05 Force max component initial, final = 0.368463 1.31636e-05 Final line search alpha, max atom move = 1 1.31636e-05 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9774 | 1.9774 | 1.9774 | 0.0 | 87.79 Neigh | 0.085806 | 0.085806 | 0.085806 | 0.0 | 3.81 Comm | 0.029043 | 0.029043 | 0.029043 | 0.0 | 1.29 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.04 Other | | 0.1591 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 453838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453838 -380.13146 -380.13146 62.961053 529.41646 -45.968821 -294.56448 -380.13146 0 453900 -380.13211 -380.13211 -23.195262 -47.490584 -13.086317 -9.0088846 -380.13211 0 454000 -380.13214 -380.13214 0.58165959 -1.1289942 0.91651981 1.9574532 -380.13214 0 454100 -380.13214 -380.13214 -0.33887461 0.42857617 0.59604372 -2.0412437 -380.13214 0 454200 -380.13214 -380.13214 -0.047346494 0.072446187 0.032019436 -0.24650511 -380.13214 0 454300 -380.13214 -380.13214 -0.0027967647 -0.0041425834 -0.0024325771 -0.0018151336 -380.13214 0 454400 -380.13214 -380.13214 -6.5754573e-05 -0.00038073711 5.3192844e-05 0.00013028055 -380.13214 0 454500 -380.13214 -380.13214 -4.0873931e-08 -4.3315259e-05 4.0828637e-05 2.3639997e-06 -380.13214 0 454600 -380.13214 -380.13214 -2.5414209e-07 -4.9504061e-07 -3.3338535e-07 6.5999696e-08 -380.13214 0 454700 -380.13214 -380.13214 -2.4122877e-09 -5.6497874e-10 -3.8385377e-09 -2.8333468e-09 -380.13214 0 454740 -380.13214 -380.13214 -1.2971293e-09 -2.5526559e-09 1.6004085e-10 -1.4987729e-09 -380.13214 0 Loop time of 3.52486 on 1 procs for 902 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 = -380.13146145 -380.132136122 -380.132136122 Force two-norm initial, final = 0.536774 3.08878e-12 Force max component initial, final = 0.462425 2.22885e-12 Final line search alpha, max atom move = 1 2.22885e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0333 | 3.0333 | 3.0333 | 0.0 | 86.05 Neigh | 0.14713 | 0.14713 | 0.14713 | 0.0 | 4.17 Comm | 0.070805 | 0.070805 | 0.070805 | 0.0 | 2.01 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.01 Modify | 0.0012045 | 0.0012045 | 0.0012045 | 0.0 | 0.03 Other | | 0.2721 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5758 ave 5758 max 5758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 Neighbor list builds = 70 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 454740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454740 -380.22511 -380.22511 50.134432 460.0518 -129.73053 -179.91797 -380.22511 0 454800 -380.22539 -380.22539 -0.86497725 5.536585 -4.0457869 -4.0857299 -380.22539 0 454900 -380.22539 -380.22539 -0.71582564 4.8833067 -1.9150705 -5.1157132 -380.22539 0 455000 -380.22539 -380.22539 0.15178815 0.058797932 0.25379897 0.14276755 -380.22539 0 455100 -380.22539 -380.22539 0.0068387112 -0.005757443 -0.017208587 0.043482163 -380.22539 0 455200 -380.22539 -380.22539 -0.0033696585 0.0011806597 -0.0049502064 -0.0063394287 -380.22539 0 455300 -380.22539 -380.22539 -0.00028803213 -0.0025022948 0.00041811579 0.0012200826 -380.22539 0 455400 -380.22539 -380.22539 -1.1508778e-05 -1.4587912e-05 -2.2661295e-05 2.7228725e-06 -380.22539 0 455500 -380.22539 -380.22539 9.2668594e-09 -3.9613461e-07 9.8169684e-07 -5.5776165e-07 -380.22539 0 455514 -380.22539 -380.22539 2.9329133e-08 2.6855567e-08 1.1125792e-08 5.000604e-08 -380.22539 0 Loop time of 1.87588 on 1 procs for 774 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 = -380.225107657 -380.225392801 -380.225392801 Force two-norm initial, final = 0.448851 8.54608e-11 Force max component initial, final = 0.401837 4.36846e-11 Final line search alpha, max atom move = 1 4.36846e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7071 | 1.7071 | 1.7071 | 0.0 | 91.00 Neigh | 0.023357 | 0.023357 | 0.023357 | 0.0 | 1.25 Comm | 0.038492 | 0.038492 | 0.038492 | 0.0 | 2.05 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.00094891 | 0.00094891 | 0.00094891 | 0.0 | 0.05 Other | | 0.1058 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 455514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455514 -380.30066 -380.30066 53.26288 388.37287 -156.32308 -72.26115 -380.30066 0 455600 -380.30075 -380.30075 -0.54713918 -0.30041258 -0.83431862 -0.50668634 -380.30075 0 455700 -380.30075 -380.30075 -0.2822836 -1.0154976 -0.052013605 0.2206604 -380.30075 0 455800 -380.30075 -380.30075 0.0071035268 0.034172214 -0.006638658 -0.0062229758 -380.30075 0 455900 -380.30075 -380.30075 -0.00015155925 -0.000245109 -0.00027686116 6.7292414e-05 -380.30075 0 456000 -380.30075 -380.30075 2.226109e-09 -1.4846087e-08 -1.5782241e-08 3.7306655e-08 -380.30075 0 456067 -380.30075 -380.30075 -1.3297029e-09 2.5311831e-09 -8.185902e-09 1.6656102e-09 -380.30075 0 Loop time of 1.44291 on 1 procs for 553 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 = -380.300659149 -380.300752348 -380.300752348 Force two-norm initial, final = 0.371619 8.28602e-12 Force max component initial, final = 0.339233 7.1516e-12 Final line search alpha, max atom move = 1 7.1516e-12 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2763 | 1.2763 | 1.2763 | 0.0 | 88.45 Neigh | 0.022199 | 0.022199 | 0.022199 | 0.0 | 1.54 Comm | 0.024128 | 0.024128 | 0.024128 | 0.0 | 1.67 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.05 Other | | 0.1195 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 456067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456067 -380.35551 -380.35551 49.94981 324.32933 -134.73102 -39.748882 -380.35551 0 456100 -380.35555 -380.35555 2.4966291 -1.4598116 5.0726007 3.8770983 -380.35555 0 456200 -380.35556 -380.35556 -0.27158438 2.2086423 -2.0981699 -0.92522555 -380.35556 0 456300 -380.35556 -380.35556 -0.53296067 -0.067934817 -0.38952183 -1.1414254 -380.35556 0 456400 -380.35556 -380.35556 -0.032668871 0.0020220183 -0.14167903 0.041650398 -380.35556 0 456500 -380.35556 -380.35556 -0.0039542466 -0.0060001677 -0.0050375354 -0.00082503683 -380.35556 0 456600 -380.35556 -380.35556 0.001124173 0.0016088782 0.00048707523 0.0012765654 -380.35556 0 456700 -380.35556 -380.35556 -2.3698688e-05 -5.826204e-06 -5.2076868e-05 -1.3192992e-05 -380.35556 0 456800 -380.35556 -380.35556 -1.2592883e-07 -2.6856388e-09 5.2108376e-08 -4.2720924e-07 -380.35556 0 456890 -380.35556 -380.35556 -1.0089754e-09 1.5839207e-09 4.5767335e-09 -9.1875805e-09 -380.35556 0 Loop time of 3.08 on 1 procs for 823 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.355510317 -380.355556603 -380.355556603 Force two-norm initial, final = 0.308778 9.168e-12 Force max component initial, final = 0.2833 8.02592e-12 Final line search alpha, max atom move = 1 8.02592e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.858 | 2.858 | 2.858 | 0.0 | 92.79 Neigh | 0.0050437 | 0.0050437 | 0.0050437 | 0.0 | 0.16 Comm | 0.049252 | 0.049252 | 0.049252 | 0.0 | 1.60 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.0010173 | 0.0010173 | 0.0010173 | 0.0 | 0.03 Other | | 0.1665 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 456890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456890 -380.39028 -380.39028 29.129252 233.11427 -90.992429 -54.734084 -380.39028 0 456900 -380.3903 -380.3903 -1.1088191 2.7750257 -5.6578226 -0.44366047 -380.3903 0 457000 -380.39031 -380.39031 0.033609661 -0.22439491 0.22536857 0.099855321 -380.39031 0 457100 -380.39031 -380.39031 0.10266114 0.11288653 0.30363122 -0.10853432 -380.39031 0 457200 -380.39031 -380.39031 0.11938183 0.22802538 0.27137336 -0.14125325 -380.39031 0 457300 -380.39031 -380.39031 -0.0047022829 -0.0047486456 -0.0037995397 -0.0055586633 -380.39031 0 457400 -380.39031 -380.39031 -0.0018703519 -0.0021419316 -0.0020160501 -0.001453074 -380.39031 0 457500 -380.39031 -380.39031 -0.00015325103 -0.00016113874 -2.3219552e-05 -0.0002753948 -380.39031 0 457600 -380.39031 -380.39031 -2.841352e-07 -4.0688614e-07 -1.3437956e-07 -3.111399e-07 -380.39031 0 457700 -380.39031 -380.39031 7.8221304e-09 -1.4430296e-08 5.1047768e-08 -1.3151081e-08 -380.39031 0 457704 -380.39031 -380.39031 3.7140743e-10 -3.6030151e-09 -5.3365317e-09 1.0053769e-08 -380.39031 0 Loop time of 1.97858 on 1 procs for 814 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 = -380.390279659 -380.390308572 -380.390308572 Force two-norm initial, final = 0.223822 1.92237e-11 Force max component initial, final = 0.20363 8.78274e-12 Final line search alpha, max atom move = 1 8.78274e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8026 | 1.8026 | 1.8026 | 0.0 | 91.10 Neigh | 0.0071483 | 0.0071483 | 0.0071483 | 0.0 | 0.36 Comm | 0.046531 | 0.046531 | 0.046531 | 0.0 | 2.35 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.0010314 | 0.0010314 | 0.0010314 | 0.0 | 0.05 Other | | 0.1211 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 457704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457704 -380.4062 -380.4062 6.9710457 113.81886 -36.657906 -56.247821 -380.4062 0 457800 -380.40621 -380.40621 0.29826926 -0.28837685 0.46557634 0.71760829 -380.40621 0 457900 -380.40621 -380.40621 -0.082258593 -0.19436353 -0.2448316 0.19241935 -380.40621 0 458000 -380.40621 -380.40621 -0.023628713 -0.028066019 -0.017760248 -0.025059873 -380.40621 0 458100 -380.40621 -380.40621 0.00076923518 -0.0024937792 0.0010238132 0.0037776716 -380.40621 0 458200 -380.40621 -380.40621 -3.8378056e-05 -3.6401771e-05 -4.1948796e-05 -3.6783602e-05 -380.40621 0 458300 -380.40621 -380.40621 4.1724274e-08 2.796337e-08 1.0263113e-07 -5.42168e-09 -380.40621 0 458400 -380.40621 -380.40621 -4.5763912e-10 -3.0234189e-10 -6.3254079e-10 -4.3803469e-10 -380.40621 0 458495 -380.40621 -380.40621 2.2665521e-09 2.4811786e-09 -6.7121359e-10 4.9896913e-09 -380.40621 0 Loop time of 1.76849 on 1 procs for 791 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 = -380.406197673 -380.40621076 -380.40621076 Force two-norm initial, final = 0.115556 5.49246e-12 Force max component initial, final = 0.0994247 4.35885e-12 Final line search alpha, max atom move = 1 4.35885e-12 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6167 | 1.6167 | 1.6167 | 0.0 | 91.41 Neigh | 0.0037327 | 0.0037327 | 0.0037327 | 0.0 | 0.21 Comm | 0.044607 | 0.044607 | 0.044607 | 0.0 | 2.52 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.000947 | 0.000947 | 0.000947 | 0.0 | 0.05 Other | | 0.1023 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5758 ave 5758 max 5758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 458495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458495 -380.40388 -380.40388 -0.19854215 -4.2938051 23.824793 -20.126614 -380.40388 0 458500 -380.40388 -380.40388 3.9143224 1.1581419 7.6850731 2.8997523 -380.40388 0 458600 -380.40388 -380.40388 -0.97342909 -1.9258013 -0.26682182 -0.72766417 -380.40388 0 458700 -380.40388 -380.40388 -0.0030270663 -0.2377765 -0.4104416 0.6391369 -380.40388 0 458800 -380.40388 -380.40388 0.13626634 0.2511399 0.080242957 0.077416168 -380.40388 0 458900 -380.40388 -380.40388 0.00038129667 0.0004592609 0.00028501005 0.00039961905 -380.40388 0 459000 -380.40388 -380.40388 8.3720083e-06 -1.43312e-05 5.3505042e-05 -1.4057818e-05 -380.40388 0 459091 -380.40388 -380.40388 -2.2492205e-08 -3.3988075e-08 -2.7069079e-08 -6.4194611e-09 -380.40388 0 Loop time of 1.41045 on 1 procs for 596 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 = -380.403880185 -380.40388318 -380.40388318 Force two-norm initial, final = 0.0277342 3.85501e-11 Force max component initial, final = 0.0208118 2.96898e-11 Final line search alpha, max atom move = 1 2.96898e-11 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3065 | 1.3065 | 1.3065 | 0.0 | 92.63 Neigh | 0.0033288 | 0.0033288 | 0.0033288 | 0.0 | 0.24 Comm | 0.022523 | 0.022523 | 0.022523 | 0.0 | 1.60 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 0.05 Other | | 0.07727 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5758 ave 5758 max 5758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 459091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459091 -380.38336 -380.38336 -2.221852 -121.58242 80.761582 34.155284 -380.38336 0 459100 -380.38337 -380.38337 1.7443741 5.9349343 -2.4023741 1.7005621 -380.38337 0 459200 -380.38337 -380.38337 0.078263793 0.17649501 0.62771296 -0.56941659 -380.38337 0 459300 -380.38337 -380.38337 -0.0035416671 -0.064000857 -0.0049486827 0.058324538 -380.38337 0 459400 -380.38337 -380.38337 0.00017858033 0.00072172444 0.0072633617 -0.0074493451 -380.38337 0 459500 -380.38337 -380.38337 7.5676581e-08 -1.6494071e-06 1.8071766e-06 6.9260275e-08 -380.38337 0 459600 -380.38337 -380.38337 -2.2992199e-10 -1.0434635e-09 -1.4810036e-09 1.8347011e-09 -380.38337 0 459628 -380.38337 -380.38337 -2.067975e-10 -9.7143517e-10 1.756253e-09 -1.4052103e-09 -380.38337 0 Loop time of 1.89247 on 1 procs for 537 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 = -380.383360683 -380.383374984 -380.383374984 Force two-norm initial, final = 0.131085 2.90769e-12 Force max component initial, final = 0.106206 1.53404e-12 Final line search alpha, max atom move = 1 1.53404e-12 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7171 | 1.7171 | 1.7171 | 0.0 | 90.73 Neigh | 0.002526 | 0.002526 | 0.002526 | 0.0 | 0.13 Comm | 0.057744 | 0.057744 | 0.057744 | 0.0 | 3.05 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.01 Modify | 0.00066352 | 0.00066352 | 0.00066352 | 0.0 | 0.04 Other | | 0.1143 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35962 ave 35962 max 35962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35962 Ave neighs/atom = 310.017 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 : 459628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459628 -380.34401 -380.34401 7.4258684 -209.82998 129.74853 102.35905 -380.34401 0 459700 -380.34406 -380.34406 1.7992154 2.5714736 2.084594 0.74157864 -380.34406 0 459800 -380.34406 -380.34406 0.083196527 -0.048174798 -0.43108173 0.72884611 -380.34406 0 459900 -380.34406 -380.34406 -0.15784615 -0.022575459 -0.19593146 -0.25503151 -380.34406 0 460000 -380.34406 -380.34406 -0.0050294949 -0.03231053 -0.026483019 0.043705065 -380.34406 0 460100 -380.34406 -380.34406 -3.3460517e-06 -7.3533329e-05 7.2225388e-05 -8.7302147e-06 -380.34406 0 460200 -380.34406 -380.34406 -1.4006357e-07 -3.7385103e-07 -3.1047542e-07 2.6413574e-07 -380.34406 0 460291 -380.34406 -380.34406 -3.0149436e-09 -3.6462159e-09 -1.9567913e-09 -3.4418237e-09 -380.34406 0 Loop time of 2.58265 on 1 procs for 663 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 = -380.344010496 -380.344063661 -380.344063661 Force two-norm initial, final = 0.233723 8.78899e-12 Force max component initial, final = 0.183294 3.18565e-12 Final line search alpha, max atom move = 1 3.18565e-12 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3367 | 2.3367 | 2.3367 | 0.0 | 90.48 Neigh | 0.020757 | 0.020757 | 0.020757 | 0.0 | 0.80 Comm | 0.039756 | 0.039756 | 0.039756 | 0.0 | 1.54 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 0.03 Other | | 0.1844 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 460291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460291 -380.28487 -380.28487 29.858067 -261.90168 162.65897 188.81691 -380.28487 0 460300 -380.28498 -380.28498 -13.256074 -30.958624 -16.616671 7.8070741 -380.28498 0 460400 -380.28501 -380.28501 1.0781655 1.4173142 2.1147175 -0.29753522 -380.28501 0 460500 -380.28501 -380.28501 -0.89414388 -1.8242979 -0.97475966 0.11662589 -380.28501 0 460600 -380.28501 -380.28501 -0.034002995 -0.13652239 0.051923085 -0.017409682 -380.28501 0 460700 -380.28501 -380.28501 -0.0046334927 -0.0047349796 -0.0039934139 -0.0051720847 -380.28501 0 460800 -380.28501 -380.28501 -5.8941388e-06 -2.6740627e-05 -2.1948764e-05 3.1006975e-05 -380.28501 0 460872 -380.28501 -380.28501 -8.0869844e-08 -7.1412595e-08 -7.320782e-08 -9.7989118e-08 -380.28501 0 Loop time of 1.68185 on 1 procs for 581 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 = -380.284866431 -380.285006502 -380.285006502 Force two-norm initial, final = 0.317127 1.54164e-10 Force max component initial, final = 0.228782 8.55913e-11 Final line search alpha, max atom move = 1 8.55913e-11 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4982 | 1.4982 | 1.4982 | 0.0 | 89.08 Neigh | 0.044273 | 0.044273 | 0.044273 | 0.0 | 2.63 Comm | 0.024279 | 0.024279 | 0.024279 | 0.0 | 1.44 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.01 Modify | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 0.04 Other | | 0.1143 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 460872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460872 -380.20628 -380.20628 42.571972 -324.36077 160.28864 291.78805 -380.20628 0 460900 -380.2066 -380.2066 1.9151298 23.365501 -18.962948 1.3428364 -380.2066 0 461000 -380.20663 -380.20663 0.30418281 5.455049 2.4169804 -6.959481 -380.20663 0 461100 -380.20663 -380.20663 -0.77040857 -1.056219 -2.2612326 1.0062259 -380.20663 0 461200 -380.20663 -380.20663 0.36783198 1.1680251 0.90840979 -0.97293898 -380.20663 0 461300 -380.20663 -380.20663 -0.27647814 -0.27946417 -0.29475284 -0.25521739 -380.20663 0 461400 -380.20663 -380.20663 0.00053334722 -0.00027431533 -0.00047740354 0.0023517605 -380.20663 0 461500 -380.20663 -380.20663 1.2251491e-05 4.2484911e-05 5.7161982e-05 -6.2892419e-05 -380.20663 0 461600 -380.20663 -380.20663 -3.6051124e-07 -2.3435692e-07 -3.2078272e-07 -5.2639409e-07 -380.20663 0 461636 -380.20663 -380.20663 7.0742311e-08 9.29403e-08 7.0783949e-08 4.8502684e-08 -380.20663 0 Loop time of 1.993 on 1 procs for 764 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 = -380.206284425 -380.206631792 -380.206631792 Force two-norm initial, final = 0.409683 1.48101e-10 Force max component initial, final = 0.28335 8.12131e-11 Final line search alpha, max atom move = 1 8.12131e-11 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7858 | 1.7858 | 1.7858 | 0.0 | 89.60 Neigh | 0.056265 | 0.056265 | 0.056265 | 0.0 | 2.82 Comm | 0.034554 | 0.034554 | 0.034554 | 0.0 | 1.73 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.05 Other | | 0.1153 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 461636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461636 -380.11167 -380.11167 14.496666 -437.41028 100.30217 380.5981 -380.11167 0 461700 -380.11234 -380.11234 29.86549 42.987345 7.0337996 39.575326 -380.11234 0 461800 -380.11237 -380.11237 1.5282217 2.2229339 -1.5007939 3.8625253 -380.11237 0 461900 -380.11237 -380.11237 0.52765308 0.65760525 0.39173942 0.53361455 -380.11237 0 461971 -380.11237 -380.11237 -0.071626745 -0.049700976 -0.16053951 -0.0046397486 -380.11237 0 Loop time of 0.77153 on 1 procs for 335 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.111665341 -380.1123663 -380.1123663 Force two-norm initial, final = 0.520896 0.000176559 Force max component initial, final = 0.382119 0.000140231 Final line search alpha, max atom move = 1 0.000140231 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62983 | 0.62983 | 0.62983 | 0.0 | 81.63 Neigh | 0.079204 | 0.079204 | 0.079204 | 0.0 | 10.27 Comm | 0.018286 | 0.018286 | 0.018286 | 0.0 | 2.37 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.05 Other | | 0.04375 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5774 ave 5774 max 5774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 461971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461971 -380.00805 -380.00805 -6.0171842 -460.06128 20.795964 421.21376 -380.00805 0 462000 -380.00901 -380.00901 -42.410964 -47.706898 -16.425816 -63.100177 -380.00901 0 462100 -380.00906 -380.00906 1.1713388 1.7235386 3.6430502 -1.8525723 -380.00906 0 462200 -380.00906 -380.00906 -0.076873592 -0.22847891 0.13708798 -0.13922985 -380.00906 0 462300 -380.00906 -380.00906 -6.595142e-05 0.00018420777 -0.00025487525 -0.00012718678 -380.00906 0 462400 -380.00906 -380.00906 1.4281278e-05 1.255762e-05 1.6954621e-05 1.3331593e-05 -380.00906 0 462500 -380.00906 -380.00906 9.9271078e-08 9.701603e-08 1.2066418e-07 8.0133029e-08 -380.00906 0 462571 -380.00906 -380.00906 2.8172138e-09 2.3800027e-09 3.7948961e-09 2.2767426e-09 -380.00906 0 Loop time of 1.6871 on 1 procs for 600 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 = -380.00804973 -380.009060548 -380.009060548 Force two-norm initial, final = 0.555459 6.24027e-12 Force max component initial, final = 0.401915 3.31505e-12 Final line search alpha, max atom move = 1 3.31505e-12 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4649 | 1.4649 | 1.4649 | 0.0 | 86.83 Neigh | 0.090751 | 0.090751 | 0.090751 | 0.0 | 5.38 Comm | 0.04239 | 0.04239 | 0.04239 | 0.0 | 2.51 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.04 Other | | 0.08826 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5774 ave 5774 max 5774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35954 ave 35954 max 35954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35954 Ave neighs/atom = 309.948 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 : 462571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462571 -379.90557 -379.90557 33.130295 -326.56001 -11.343505 437.2944 -379.90557 0 462600 -379.90673 -379.90673 14.553088 36.17329 74.676508 -67.190534 -379.90673 0 462700 -379.90678 -379.90678 -1.7416277 -1.805265 -3.0162674 -0.40335073 -379.90678 0 462800 -379.90678 -379.90678 -0.44256077 -0.96668108 -0.98751233 0.6265111 -379.90678 0 462900 -379.90678 -379.90678 -0.19125875 -0.60267207 -0.35587593 0.38477176 -379.90678 0 463000 -379.90678 -379.90678 0.18766766 0.078742037 0.29922048 0.18504045 -379.90678 0 463100 -379.90678 -379.90678 0.040428948 0.07878224 0.034035792 0.0084688133 -379.90678 0 463200 -379.90678 -379.90678 0.00041053134 0.00033939877 0.00032212509 0.00057007017 -379.90678 0 463300 -379.90678 -379.90678 -3.8348088e-05 -5.4683627e-05 -2.1194886e-05 -3.9165751e-05 -379.90678 0 463345 -379.90678 -379.90678 -2.2167715e-07 -2.5782898e-07 -2.031188e-07 -2.0408367e-07 -379.90678 0 Loop time of 2.10221 on 1 procs for 774 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 = -379.905566132 -379.906782252 -379.906782252 Force two-norm initial, final = 0.491599 3.46239e-10 Force max component initial, final = 0.382033 2.25302e-10 Final line search alpha, max atom move = 1 2.25302e-10 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8212 | 1.8212 | 1.8212 | 0.0 | 86.63 Neigh | 0.02001 | 0.02001 | 0.02001 | 0.0 | 0.95 Comm | 0.06915 | 0.06915 | 0.06915 | 0.0 | 3.29 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.001014 | 0.001014 | 0.001014 | 0.0 | 0.05 Other | | 0.1906 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35954 ave 35954 max 35954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35954 Ave neighs/atom = 309.948 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 : 463345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463345 -379.81431 -379.81431 78.554059 -185.5587 -3.1646418 424.38551 -379.81431 0 463400 -379.81549 -379.81549 -16.310195 -30.668553 -3.7019635 -14.56007 -379.81549 0 463500 -379.81551 -379.81551 -0.083561805 -0.11958429 -0.23048312 0.099381995 -379.81551 0 463600 -379.81551 -379.81551 0.21342381 0.0015691572 0.52409835 0.11460392 -379.81551 0 463700 -379.81551 -379.81551 -0.007086769 -0.0071140184 -0.0072649569 -0.0068813319 -379.81551 0 463754 -379.81551 -379.81551 6.4584739e-05 -0.0021172602 0.0033619935 -0.001050979 -379.81551 0 Loop time of 1.26416 on 1 procs for 409 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 = -379.814311853 -379.815513855 -379.815513855 Force two-norm initial, final = 0.421468 3.68062e-06 Force max component initial, final = 0.370778 2.93763e-06 Final line search alpha, max atom move = 1 2.93763e-06 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0609 | 1.0609 | 1.0609 | 0.0 | 83.93 Neigh | 0.06384 | 0.06384 | 0.06384 | 0.0 | 5.05 Comm | 0.050492 | 0.050492 | 0.050492 | 0.0 | 3.99 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.04 Other | | 0.08831 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35955 ave 35955 max 35955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35955 Ave neighs/atom = 309.957 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 : 463754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463754 -379.74054 -379.74054 47.47833 -218.39858 12.909923 347.92364 -379.74054 0 463800 -379.74131 -379.74131 -2.1242813 -5.3971716 -2.8550893 1.8794171 -379.74131 0 463900 -379.74133 -379.74133 3.2335608 5.2879836 1.3936337 3.0190651 -379.74133 0 464000 -379.74133 -379.74133 -0.57719559 -0.8957425 -0.65890304 -0.17694121 -379.74133 0 464100 -379.74133 -379.74133 0.00044368941 0.003561761 0.0041999675 -0.0064306602 -379.74133 0 464200 -379.74133 -379.74133 6.7741138e-05 -0.00031775241 0.0003685162 0.00015245962 -379.74133 0 464238 -379.74133 -379.74133 9.666502e-06 -6.3374613e-05 -1.7130797e-05 0.00010950492 -379.74133 0 Loop time of 1.02012 on 1 procs for 484 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 = -379.740535114 -379.741326958 -379.741326958 Force two-norm initial, final = 0.370841 1.24449e-07 Force max component initial, final = 0.304007 9.56731e-08 Final line search alpha, max atom move = 1 9.56731e-08 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89885 | 0.89885 | 0.89885 | 0.0 | 88.11 Neigh | 0.028795 | 0.028795 | 0.028795 | 0.0 | 2.82 Comm | 0.032787 | 0.032787 | 0.032787 | 0.0 | 3.21 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 0.05 Other | | 0.05906 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5774 ave 5774 max 5774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 464238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464238 -379.68522 -379.68522 -16.542599 -317.60271 22.219036 245.75587 -379.68522 0 464300 -379.68557 -379.68557 1.4189994 -0.11061495 0.25670062 4.1109125 -379.68557 0 464400 -379.68557 -379.68557 -0.067582204 -0.39387321 1.1211717 -0.93004508 -379.68557 0 464500 -379.68557 -379.68557 0.0020087298 0.0051177487 -0.0011767164 0.0020851572 -379.68557 0 464534 -379.68557 -379.68557 0.00038849852 0.00012905279 0.00034603299 0.00069040979 -379.68557 0 Loop time of 1.25568 on 1 procs for 296 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 = -379.685215794 -379.685569911 -379.685569911 Force two-norm initial, final = 0.355907 1.00186e-06 Force max component initial, final = 0.277535 6.03233e-07 Final line search alpha, max atom move = 1 6.03233e-07 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1196 | 1.1196 | 1.1196 | 0.0 | 89.16 Neigh | 0.036436 | 0.036436 | 0.036436 | 0.0 | 2.90 Comm | 0.043604 | 0.043604 | 0.043604 | 0.0 | 3.47 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00040936 | 0.00040936 | 0.00040936 | 0.0 | 0.03 Other | | 0.05557 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5782 ave 5782 max 5782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 Neighbor list builds = 29 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 : 464534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464534 -379.65011 -379.65011 -2.1846787 -218.83378 23.281755 188.99799 -379.65011 0 464600 -379.65026 -379.65026 2.0339877 1.3051331 3.2531603 1.5436697 -379.65026 0 464700 -379.65026 -379.65026 1.1277446 0.40685407 1.9821996 0.99418005 -379.65026 0 464800 -379.65026 -379.65026 -0.017283648 -0.029284475 0.029689645 -0.052256113 -379.65026 0 464900 -379.65026 -379.65026 0.00020444335 0.0038472614 0.0026632835 -0.0058972149 -379.65026 0 465000 -379.65026 -379.65026 -7.6726268e-07 -8.5695232e-07 -6.7952944e-07 -7.6530628e-07 -379.65026 0 465100 -379.65026 -379.65026 8.1062768e-09 1.7544753e-08 8.3016584e-09 -1.5275805e-09 -379.65026 0 465101 -379.65026 -379.65026 1.7815064e-09 -2.9812799e-09 -1.4173123e-09 9.7431116e-09 -379.65026 0 Loop time of 1.69903 on 1 procs for 567 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 = -379.650105844 -379.650259986 -379.650259986 Force two-norm initial, final = 0.255495 1.23693e-11 Force max component initial, final = 0.191231 8.51338e-12 Final line search alpha, max atom move = 1 8.51338e-12 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5333 | 1.5333 | 1.5333 | 0.0 | 90.25 Neigh | 0.038213 | 0.038213 | 0.038213 | 0.0 | 2.25 Comm | 0.023817 | 0.023817 | 0.023817 | 0.0 | 1.40 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00068736 | 0.00068736 | 0.00068736 | 0.0 | 0.04 Other | | 0.1028 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5790 ave 5790 max 5790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 465101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465101 -379.63828 -379.63828 42.947307 -28.99431 13.863558 143.97267 -379.63828 0 465200 -379.63833 -379.63833 -0.85367197 -1.1039729 -1.3908195 -0.066223553 -379.63833 0 465300 -379.63833 -379.63833 -0.0052040538 -0.0014753371 -0.013721418 -0.00041540623 -379.63833 0 465400 -379.63833 -379.63833 -0.0093572725 -0.015792116 -0.0061676977 -0.0061120042 -379.63833 0 465500 -379.63833 -379.63833 -8.8753391e-05 -8.1702302e-05 -8.7479224e-05 -9.7078647e-05 -379.63833 0 465600 -379.63833 -379.63833 1.2166137e-08 -1.1012828e-08 1.2519235e-07 -7.7681111e-08 -379.63833 0 465700 -379.63833 -379.63833 4.3673468e-09 3.8755922e-09 9.9205081e-09 -6.9405985e-10 -379.63833 0 465711 -379.63833 -379.63833 -1.1989584e-08 -1.9187171e-08 -7.2025958e-09 -9.5789844e-09 -379.63833 0 Loop time of 1.49404 on 1 procs for 610 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 = -379.638278787 -379.638330931 -379.638330931 Force two-norm initial, final = 0.129809 2.00087e-11 Force max component initial, final = 0.125816 1.67686e-11 Final line search alpha, max atom move = 1 1.67686e-11 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3705 | 1.3705 | 1.3705 | 0.0 | 91.73 Neigh | 0.012024 | 0.012024 | 0.012024 | 0.0 | 0.80 Comm | 0.039636 | 0.039636 | 0.039636 | 0.0 | 2.65 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.05 Other | | 0.07102 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5790 ave 5790 max 5790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 465711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465711 -379.65106 -379.65106 80.172115 157.22955 5.3045109 77.982279 -379.65106 0 465800 -379.65109 -379.65109 -0.96241376 -0.409098 0.6327715 -3.1109148 -379.65109 0 465900 -379.65109 -379.65109 -2.2166527 -2.4495261 -1.9028702 -2.2975617 -379.65109 0 466000 -379.65109 -379.65109 -1.32279 -1.7567698 -1.0997159 -1.1118842 -379.65109 0 466100 -379.65109 -379.65109 0.45468742 0.70819526 0.31678013 0.33908687 -379.65109 0 466178 -379.65109 -379.65109 0.029903508 0.028873753 0.029780258 0.031056512 -379.65109 0 Loop time of 1.06468 on 1 procs for 467 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.651063617 -379.651090736 -379.651090736 Force two-norm initial, final = 0.154538 5.83872e-05 Force max component initial, final = 0.137407 2.71421e-05 Final line search alpha, max atom move = 1 2.71421e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98802 | 0.98802 | 0.98802 | 0.0 | 92.80 Neigh | 0.0043046 | 0.0043046 | 0.0043046 | 0.0 | 0.40 Comm | 0.017651 | 0.017651 | 0.017651 | 0.0 | 1.66 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.05 Other | | 0.05412 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5774 ave 5774 max 5774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 466178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466178 -379.6878 -379.6878 72.273886 249.59363 6.792428 -39.564403 -379.6878 0 466200 -379.68795 -379.68795 0.17601341 1.4073961 -3.0062584 2.1269025 -379.68795 0 466300 -379.68796 -379.68796 2.5530427 2.236298 2.6931205 2.7297096 -379.68796 0 466400 -379.68796 -379.68796 0.21134225 -0.034404283 -0.097718934 0.76614998 -379.68796 0 466500 -379.68796 -379.68796 0.063312975 0.22424293 -0.066606293 0.032302291 -379.68796 0 466600 -379.68796 -379.68796 -0.0068178202 -0.0056876226 -0.0290779 0.014312063 -379.68796 0 466700 -379.68796 -379.68796 1.7700642e-07 -4.0147558e-06 8.7698472e-06 -4.2240722e-06 -379.68796 0 466800 -379.68796 -379.68796 4.4586526e-07 9.265524e-08 6.7411048e-07 5.7083006e-07 -379.68796 0 466889 -379.68796 -379.68796 1.9104011e-10 1.8146436e-09 1.6770774e-10 -1.409231e-09 -379.68796 0 Loop time of 1.61265 on 1 procs for 711 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 = -379.687796901 -379.687959799 -379.687959799 Force two-norm initial, final = 0.225191 6.06812e-12 Force max component initial, final = 0.218138 1.61231e-12 Final line search alpha, max atom move = 1 1.61231e-12 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4584 | 1.4584 | 1.4584 | 0.0 | 90.43 Neigh | 0.024912 | 0.024912 | 0.024912 | 0.0 | 1.54 Comm | 0.029021 | 0.029021 | 0.029021 | 0.0 | 1.80 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00083041 | 0.00083041 | 0.00083041 | 0.0 | 0.05 Other | | 0.09937 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 466889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466889 -379.74805 -379.74805 -22.785943 148.94575 12.378757 -229.68233 -379.74805 0 466900 -379.74863 -379.74863 41.081224 -3.0378712 82.718569 43.562974 -379.74863 0 467000 -379.74879 -379.74879 -18.9176 -30.62925 -22.49348 -3.6300684 -379.74879 0 467100 -379.74881 -379.74881 0.84737007 3.3617499 2.6217956 -3.4414352 -379.74881 0 467200 -379.74881 -379.74881 -3.1164241 -4.1016348 -3.7898154 -1.4578221 -379.74881 0 467300 -379.74881 -379.74881 0.019572934 0.046400955 0.2130316 -0.20071375 -379.74881 0 467400 -379.74881 -379.74881 -0.0027511253 -0.017108563 0.0010073085 0.0078478786 -379.74881 0 467500 -379.74881 -379.74881 7.2403003e-05 -9.8356224e-05 9.7064819e-05 0.00021850041 -379.74881 0 467600 -379.74881 -379.74881 1.745893e-05 1.5330656e-05 1.6392882e-05 2.0653251e-05 -379.74881 0 467700 -379.74881 -379.74881 -4.1718776e-07 -3.6840863e-07 -5.0635863e-07 -3.7679602e-07 -379.74881 0 467800 -379.74881 -379.74881 -1.6594092e-09 -3.5570967e-09 -1.4983425e-08 1.3562295e-08 -379.74881 0 467812 -379.74881 -379.74881 2.3851084e-10 3.1118698e-09 2.8620276e-09 -5.2583649e-09 -379.74881 0 Loop time of 2.30323 on 1 procs for 923 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 = -379.748052493 -379.748813225 -379.748813225 Force two-norm initial, final = 0.253867 9.11529e-12 Force max component initial, final = 0.200737 4.596e-12 Final line search alpha, max atom move = 1 4.596e-12 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8472 | 1.8472 | 1.8472 | 0.0 | 80.20 Neigh | 0.28941 | 0.28941 | 0.28941 | 0.0 | 12.57 Comm | 0.060232 | 0.060232 | 0.060232 | 0.0 | 2.62 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.01 Modify | 0.0010033 | 0.0010033 | 0.0010033 | 0.0 | 0.04 Other | | 0.1051 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 Neighbor list builds = 202 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 467812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467812 -379.83231 -379.83231 -86.32265 111.98043 18.396341 -389.34472 -379.83231 0 467900 -379.83381 -379.83381 -3.6000405 -3.8762362 -6.5075298 -0.41635546 -379.83381 0 468000 -379.83382 -379.83382 -1.4653513 -0.4836108 -2.2890265 -1.6234166 -379.83382 0 468100 -379.83382 -379.83382 -0.75273238 0.22254078 -2.5267157 0.045977741 -379.83382 0 468200 -379.83382 -379.83382 -0.13276134 -0.36786284 -0.11626388 0.085842705 -379.83382 0 468300 -379.83382 -379.83382 -0.00040601047 -0.0055986336 0.0012068639 0.0031737383 -379.83382 0 468400 -379.83382 -379.83382 -3.5463928e-05 -0.0001230193 -6.5620289e-05 8.2247808e-05 -379.83382 0 468500 -379.83382 -379.83382 -4.5896464e-06 -6.4442345e-06 -8.0144466e-06 6.8974202e-07 -379.83382 0 468600 -379.83382 -379.83382 4.7085549e-08 2.2173726e-08 7.4528482e-08 4.4554439e-08 -379.83382 0 468700 -379.83382 -379.83382 -1.4629519e-08 -7.4102302e-09 -3.4114677e-08 -2.3636499e-09 -379.83382 0 468724 -379.83382 -379.83382 -1.3104028e-09 -1.924734e-09 -2.9658066e-09 9.5933223e-10 -379.83382 0 Loop time of 1.95488 on 1 procs for 912 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 = -379.832308905 -379.833817861 -379.833817861 Force two-norm initial, final = 0.372823 4.14828e-12 Force max component initial, final = 0.340234 2.59108e-12 Final line search alpha, max atom move = 1 2.59108e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6975 | 1.6975 | 1.6975 | 0.0 | 86.83 Neigh | 0.034458 | 0.034458 | 0.034458 | 0.0 | 1.76 Comm | 0.061505 | 0.061505 | 0.061505 | 0.0 | 3.15 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.00099349 | 0.00099349 | 0.00099349 | 0.0 | 0.05 Other | | 0.1602 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5758 ave 5758 max 5758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 468724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468724 -379.93561 -379.93561 -42.937517 286.13447 15.082208 -430.02923 -379.93561 0 468800 -379.93713 -379.93713 -5.2258901 17.389332 -9.0355234 -24.031479 -379.93713 0 468900 -379.93717 -379.93717 -0.20969825 -0.60261467 -0.68250005 0.65601996 -379.93717 0 469000 -379.93717 -379.93717 -1.7963948 -1.6127364 -1.5691617 -2.2072862 -379.93717 0 469100 -379.93717 -379.93717 -0.012526668 -0.011220952 -0.013353161 -0.01300589 -379.93717 0 469200 -379.93717 -379.93717 5.5544699e-06 6.5973443e-05 0.00015715673 -0.00020646676 -379.93717 0 469300 -379.93717 -379.93717 -1.2242948e-07 -8.5016878e-06 -2.5233919e-05 3.3368318e-05 -379.93717 0 469400 -379.93717 -379.93717 -2.6894505e-09 4.8788878e-06 2.0214118e-06 -6.9083679e-06 -379.93717 0 469500 -379.93717 -379.93717 2.5654022e-10 -4.2042762e-09 1.0059367e-08 -5.0854706e-09 -379.93717 0 469572 -379.93717 -379.93717 5.8736877e-09 1.3228225e-08 7.7881172e-09 -3.3952793e-09 -379.93717 0 Loop time of 2.82943 on 1 procs for 848 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 = -379.935613417 -379.937173157 -379.937173157 Force two-norm initial, final = 0.467202 1.50002e-11 Force max component initial, final = 0.375707 1.15533e-11 Final line search alpha, max atom move = 1 1.15533e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4273 | 2.4273 | 2.4273 | 0.0 | 85.79 Neigh | 0.12969 | 0.12969 | 0.12969 | 0.0 | 4.58 Comm | 0.0528 | 0.0528 | 0.0528 | 0.0 | 1.87 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.0010228 | 0.0010228 | 0.0010228 | 0.0 | 0.04 Other | | 0.2185 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 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 : 469572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469572 -380.04633 -380.04633 24.236087 474.95193 -20.763424 -381.48025 -380.04633 0 469600 -380.04737 -380.04737 -6.3659169 -17.46969 10.869358 -12.497419 -380.04737 0 469700 -380.04744 -380.04744 6.7025881 7.5667334 8.6549678 3.8860631 -380.04744 0 469800 -380.04746 -380.04746 0.5161159 -0.79667838 0.24770305 2.097323 -380.04746 0 469900 -380.04746 -380.04746 0.38952149 0.36304247 1.4792507 -0.67372869 -380.04746 0 470000 -380.04746 -380.04746 0.010601857 0.0039526885 0.0098998448 0.017953038 -380.04746 0 470100 -380.04746 -380.04746 4.5167707e-05 -0.00020974303 -0.00062429876 0.00096954491 -380.04746 0 470200 -380.04746 -380.04746 2.7441704e-06 9.4885501e-05 -8.1715151e-05 -4.9378388e-06 -380.04746 0 470253 -380.04746 -380.04746 -4.5586814e-07 7.3555563e-06 -9.3577927e-06 6.3463201e-07 -380.04746 0 Loop time of 1.55817 on 1 procs for 681 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 = -380.046328901 -380.047455829 -380.047455829 Force two-norm initial, final = 0.542681 1.05364e-08 Force max component initial, final = 0.414892 8.17487e-09 Final line search alpha, max atom move = 1 8.17487e-09 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3351 | 1.3351 | 1.3351 | 0.0 | 85.68 Neigh | 0.076958 | 0.076958 | 0.076958 | 0.0 | 4.94 Comm | 0.030748 | 0.030748 | 0.030748 | 0.0 | 1.97 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.05 Other | | 0.1144 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 470253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470253 -380.15172 -380.15172 42.96618 499.96093 -87.796227 -283.26617 -380.15172 0 470300 -380.1523 -380.1523 4.3557086 -10.486718 7.4939354 16.059908 -380.1523 0 470400 -380.15234 -380.15234 0.24038124 -0.28284342 0.61689827 0.38708889 -380.15234 0 470500 -380.15234 -380.15234 0.025288708 1.0900795 -0.58896755 -0.42524579 -380.15234 0 470600 -380.15234 -380.15234 -0.064032542 -0.54146325 0.34752154 0.0018440912 -380.15234 0 470700 -380.15234 -380.15234 -0.030660957 0.029981437 -0.068037553 -0.053926755 -380.15234 0 470800 -380.15234 -380.15234 0.0036518989 -0.064696478 0.060157925 0.01549425 -380.15234 0 470900 -380.15234 -380.15234 -0.00051702158 -0.0010087465 -0.00084159097 0.00029927277 -380.15234 0 471000 -380.15234 -380.15234 -0.00037959874 -0.00030447392 -0.00058495697 -0.00024936533 -380.15234 0 471100 -380.15234 -380.15234 1.8106786e-07 1.4414347e-07 2.1687086e-07 1.8218926e-07 -380.15234 0 471162 -380.15234 -380.15234 -4.4926305e-09 9.9644065e-09 -7.1909087e-09 -1.6251389e-08 -380.15234 0 Loop time of 2.985 on 1 procs for 909 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 = -380.15172122 -380.152337346 -380.152337346 Force two-norm initial, final = 0.513719 1.95683e-11 Force max component initial, final = 0.436714 1.41982e-11 Final line search alpha, max atom move = 1 1.41982e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6444 | 2.6444 | 2.6444 | 0.0 | 88.59 Neigh | 0.12197 | 0.12197 | 0.12197 | 0.0 | 4.09 Comm | 0.070564 | 0.070564 | 0.070564 | 0.0 | 2.36 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.01 Modify | 0.0012205 | 0.0012205 | 0.0012205 | 0.0 | 0.04 Other | | 0.1466 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 471162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471162 -380.24267 -380.24267 43.591689 417.14955 -130.86745 -155.50704 -380.24267 0 471200 -380.24289 -380.24289 -2.8808788 9.2698353 1.2880684 -19.20054 -380.24289 0 471300 -380.2429 -380.2429 0.52983641 0.14966213 0.074271169 1.3655759 -380.2429 0 471400 -380.2429 -380.2429 -0.072000008 0.10468176 0.099486364 -0.42016815 -380.2429 0 471500 -380.2429 -380.2429 0.083141847 0.018403236 -0.026149748 0.25717205 -380.2429 0 471600 -380.2429 -380.2429 -0.00067904002 -0.00048549336 -0.0014433352 -0.00010829148 -380.2429 0 471700 -380.2429 -380.2429 -0.00014367593 -0.00023608133 -5.0034062e-06 -0.00018994306 -380.2429 0 471800 -380.2429 -380.2429 -2.127013e-09 6.5144704e-07 2.3098499e-07 -8.8881307e-07 -380.2429 0 471897 -380.2429 -380.2429 -3.0639963e-08 -3.3263268e-08 -2.9316181e-08 -2.9340441e-08 -380.2429 0 Loop time of 2.32307 on 1 procs for 735 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 = -380.242673386 -380.242895959 -380.242895959 Force two-norm initial, final = 0.407638 6.11724e-11 Force max component initial, final = 0.364376 2.90469e-11 Final line search alpha, max atom move = 1 2.90469e-11 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1052 | 2.1052 | 2.1052 | 0.0 | 90.62 Neigh | 0.023554 | 0.023554 | 0.023554 | 0.0 | 1.01 Comm | 0.066898 | 0.066898 | 0.066898 | 0.0 | 2.88 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.01 Modify | 0.00095916 | 0.00095916 | 0.00095916 | 0.0 | 0.04 Other | | 0.1263 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 471897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471897 -380.31432 -380.31432 52.072872 354.44226 -120.14741 -78.076236 -380.31432 0 471900 -380.31436 -380.31436 13.266658 12.011034 15.402035 12.386905 -380.31436 0 472000 -380.31439 -380.31439 -0.29230173 0.28927431 0.27467611 -1.4408556 -380.31439 0 472100 -380.31439 -380.31439 1.4892557 1.5382271 1.4958932 1.4336468 -380.31439 0 472200 -380.31439 -380.31439 -0.085198706 -0.04558881 0.028900219 -0.23890753 -380.31439 0 472300 -380.31439 -380.31439 -0.0011013672 0.00046147612 -0.0019506157 -0.0018149622 -380.31439 0 472400 -380.31439 -380.31439 0.00063726863 0.00062648871 0.00059504243 0.00069027475 -380.31439 0 472442 -380.31439 -380.31439 0.00017828569 0.00011843793 0.00015622578 0.00026019337 -380.31439 0 Loop time of 1.35438 on 1 procs for 545 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 = -380.31431526 -380.314393039 -380.314393039 Force two-norm initial, final = 0.33441 2.86642e-07 Force max component initial, final = 0.309606 2.27301e-07 Final line search alpha, max atom move = 1 2.27301e-07 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2114 | 1.2114 | 1.2114 | 0.0 | 89.44 Neigh | 0.01905 | 0.01905 | 0.01905 | 0.0 | 1.41 Comm | 0.024992 | 0.024992 | 0.024992 | 0.0 | 1.85 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.016809 | 0.016809 | 0.016809 | 0.0 | 1.24 Other | | 0.08197 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 472442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472442 -380.36589 -380.36589 39.299876 277.95136 -80.32944 -79.72229 -380.36589 0 472500 -380.36594 -380.36594 0.27590182 -0.61878139 0.31818744 1.1282994 -380.36594 0 472600 -380.36594 -380.36594 -0.086939629 -0.071679796 -0.066383183 -0.12275591 -380.36594 0 472700 -380.36594 -380.36594 -0.0024717333 -0.0045895495 -0.00017343991 -0.0026522104 -380.36594 0 472800 -380.36594 -380.36594 -0.00031621381 -0.00031890479 -0.00039888977 -0.00023084687 -380.36594 0 472900 -380.36594 -380.36594 -1.4929021e-07 -2.9864272e-06 3.0305349e-06 -4.9197833e-07 -380.36594 0 473000 -380.36594 -380.36594 -2.5096697e-09 -2.8023974e-09 1.1514147e-09 -5.8780265e-09 -380.36594 0 473009 -380.36594 -380.36594 -1.6824065e-09 -6.9385867e-10 -1.8427902e-09 -2.5105706e-09 -380.36594 0 Loop time of 1.44521 on 1 procs for 567 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 = -380.365892873 -380.365941803 -380.365941803 Force two-norm initial, final = 0.262342 3.64538e-12 Force max component initial, final = 0.242797 2.19324e-12 Final line search alpha, max atom move = 1 2.19324e-12 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2664 | 1.2664 | 1.2664 | 0.0 | 87.63 Neigh | 0.011192 | 0.011192 | 0.011192 | 0.0 | 0.77 Comm | 0.026567 | 0.026567 | 0.026567 | 0.0 | 1.84 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.012925 | 0.012925 | 0.012925 | 0.0 | 0.89 Other | | 0.1279 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 473009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473009 -380.39844 -380.39844 12.905865 168.04784 -29.51675 -99.813493 -380.39844 0 473100 -380.39848 -380.39848 -2.2115172 -2.0870328 2.5044143 -7.0519332 -380.39848 0 473200 -380.39848 -380.39848 -0.19243018 -1.5287339 1.6597567 -0.70831338 -380.39848 0 473300 -380.39848 -380.39848 0.70174702 0.45748061 0.86610308 0.78165736 -380.39848 0 473400 -380.39848 -380.39848 -0.029003716 0.00068974057 -0.043741966 -0.043958922 -380.39848 0 473500 -380.39848 -380.39848 -0.0039115535 -0.0039925538 -0.00047272519 -0.0072693816 -380.39848 0 473600 -380.39848 -380.39848 -0.00036873015 -0.00023471761 -0.00060063758 -0.00027083526 -380.39848 0 473700 -380.39848 -380.39848 -5.6811938e-05 -0.00017241059 4.0093046e-05 -3.8118271e-05 -380.39848 0 473800 -380.39848 -380.39848 9.3017323e-07 3.2223914e-06 1.447446e-06 -1.8793176e-06 -380.39848 0 473857 -380.39848 -380.39848 2.94031e-07 2.8095703e-07 2.6365692e-07 3.3747905e-07 -380.39848 0 Loop time of 2.36415 on 1 procs for 848 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 = -380.398441859 -380.398480722 -380.398480722 Force two-norm initial, final = 0.173011 4.49673e-10 Force max component initial, final = 0.146796 2.94823e-10 Final line search alpha, max atom move = 1 2.94823e-10 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1009 | 2.1009 | 2.1009 | 0.0 | 88.87 Neigh | 0.048979 | 0.048979 | 0.048979 | 0.0 | 2.07 Comm | 0.042503 | 0.042503 | 0.042503 | 0.0 | 1.80 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.0011408 | 0.0011408 | 0.0011408 | 0.0 | 0.05 Other | | 0.1704 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 473857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473857 -380.41269 -380.41269 -2.9778914 45.205247 27.660602 -81.799524 -380.41269 0 473900 -380.41271 -380.41271 3.2937773 4.9083067 7.8757141 -2.9026889 -380.41271 0 474000 -380.41271 -380.41271 0.23253431 -0.34427374 -0.8427355 1.8846122 -380.41271 0 474100 -380.41271 -380.41271 0.10894806 0.080452797 0.057982267 0.18840913 -380.41271 0 474200 -380.41271 -380.41271 -0.030938432 -0.033162512 -0.041284829 -0.018367955 -380.41271 0 474300 -380.41271 -380.41271 1.3464734e-06 -6.1210648e-06 0.00010611139 -9.5950905e-05 -380.41271 0 474400 -380.41271 -380.41271 7.8739591e-06 2.1579215e-06 1.4522385e-05 6.9415705e-06 -380.41271 0 474481 -380.41271 -380.41271 5.365692e-07 7.665204e-07 7.3414618e-07 1.0904102e-07 -380.41271 0 Loop time of 2.02471 on 1 procs for 624 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.412686169 -380.412708729 -380.412708729 Force two-norm initial, final = 0.0856847 9.83609e-10 Force max component initial, final = 0.071455 6.69552e-10 Final line search alpha, max atom move = 1 6.69552e-10 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8166 | 1.8166 | 1.8166 | 0.0 | 89.72 Neigh | 0.015106 | 0.015106 | 0.015106 | 0.0 | 0.75 Comm | 0.059557 | 0.059557 | 0.059557 | 0.0 | 2.94 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.04 Other | | 0.1324 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5758 ave 5758 max 5758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 474481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474481 -380.40861 -380.40861 -4.3660502 -70.998269 87.793796 -29.893677 -380.40861 0 474500 -380.40862 -380.40862 0.18481002 -0.10730593 0.72852776 -0.066791783 -380.40862 0 474600 -380.40862 -380.40862 0.017251238 0.011763464 0.031177579 0.0088126713 -380.40862 0 474700 -380.40862 -380.40862 0.10313298 0.064435897 0.15058205 0.094380978 -380.40862 0 474753 -380.40862 -380.40862 -0.044025055 -0.020786243 -0.054982769 -0.056306151 -380.40862 0 Loop time of 1.02685 on 1 procs for 272 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 = -380.408611956 -380.408622421 -380.408622421 Force two-norm initial, final = 0.102175 7.15872e-05 Force max component initial, final = 0.0766902 4.91856e-05 Final line search alpha, max atom move = 1 4.91856e-05 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91624 | 0.91624 | 0.91624 | 0.0 | 89.23 Neigh | 0.004545 | 0.004545 | 0.004545 | 0.0 | 0.44 Comm | 0.043149 | 0.043149 | 0.043149 | 0.0 | 4.20 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.01 Modify | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.03 Other | | 0.06254 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5758 ave 5758 max 5758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35962 ave 35962 max 35962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35962 Ave neighs/atom = 310.017 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 : 474753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474753 -380.38564 -380.38564 1.1188334 -175.98306 140.50738 38.832181 -380.38564 0 474800 -380.38567 -380.38567 2.7748607 2.1658713 0.40085532 5.7578555 -380.38567 0 474900 -380.38567 -380.38567 0.81209267 0.39213826 -0.31512616 2.3592659 -380.38567 0 475000 -380.38567 -380.38567 0.40206922 0.17757769 -0.11666715 1.1452971 -380.38567 0 475100 -380.38567 -380.38567 -0.040793072 0.0092219352 0.088045896 -0.21964705 -380.38567 0 475200 -380.38567 -380.38567 0.023741213 0.096624777 -0.012729696 -0.012671443 -380.38567 0 475300 -380.38567 -380.38567 0.0012014541 0.0025934087 0.00033132909 0.00067962462 -380.38567 0 475400 -380.38567 -380.38567 7.8579801e-05 1.6721849e-05 0.00010809968 0.00011091787 -380.38567 0 475500 -380.38567 -380.38567 -2.6084906e-07 -8.3547677e-07 1.8748183e-06 -1.8218887e-06 -380.38567 0 475600 -380.38567 -380.38567 -1.1577088e-08 -4.6349221e-09 -1.164014e-08 -1.84562e-08 -380.38567 0 475654 -380.38567 -380.38567 -1.4318074e-08 -1.5778121e-08 -1.2326831e-08 -1.4849272e-08 -380.38567 0 Loop time of 1.81479 on 1 procs for 901 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.3856447 -380.385669931 -380.385669931 Force two-norm initial, final = 0.199699 2.79959e-11 Force max component initial, final = 0.153725 1.37845e-11 Final line search alpha, max atom move = 1 1.37845e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.624 | 1.624 | 1.624 | 0.0 | 89.49 Neigh | 0.003608 | 0.003608 | 0.003608 | 0.0 | 0.20 Comm | 0.048904 | 0.048904 | 0.048904 | 0.0 | 2.69 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.01 Modify | 0.0010762 | 0.0010762 | 0.0010762 | 0.0 | 0.06 Other | | 0.1369 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5758 ave 5758 max 5758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 475654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475654 -380.34266 -380.34266 20.1677 -241.04187 179.43911 122.10586 -380.34266 0 475700 -380.34273 -380.34273 -1.3325603 -6.8853077 -2.8284222 5.7160489 -380.34273 0 475800 -380.34273 -380.34273 -1.1847874 -2.6810873 -1.3945893 0.52131425 -380.34273 0 475900 -380.34273 -380.34273 -0.081389586 -1.1664486 -0.19577231 1.1180522 -380.34273 0 476000 -380.34273 -380.34273 0.37988425 0.22641716 0.82361 0.089625598 -380.34273 0 476100 -380.34273 -380.34273 0.053180045 0.039491789 0.067490436 0.052557908 -380.34273 0 476200 -380.34273 -380.34273 7.8978156e-05 2.2417298e-05 9.1361961e-05 0.00012315521 -380.34273 0 476300 -380.34273 -380.34273 9.0281202e-06 1.3905105e-05 -2.1645747e-05 3.4825003e-05 -380.34273 0 476400 -380.34273 -380.34273 -4.5701257e-08 -1.588854e-07 4.4735395e-08 -2.2953766e-08 -380.34273 0 476490 -380.34273 -380.34273 1.1446511e-08 1.637836e-08 1.3951515e-08 4.0096591e-09 -380.34273 0 Loop time of 2.33828 on 1 procs for 836 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 = -380.342656838 -380.342728599 -380.342728599 Force two-norm initial, final = 0.28375 2.14407e-11 Force max component initial, final = 0.210555 1.43099e-11 Final line search alpha, max atom move = 1 1.43099e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1074 | 2.1074 | 2.1074 | 0.0 | 90.13 Neigh | 0.036681 | 0.036681 | 0.036681 | 0.0 | 1.57 Comm | 0.047341 | 0.047341 | 0.047341 | 0.0 | 2.02 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.01 Modify | 0.00098014 | 0.00098014 | 0.00098014 | 0.0 | 0.04 Other | | 0.1456 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5758 ave 5758 max 5758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 476490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476490 -380.27896 -380.27896 40.030996 -289.37158 190.10364 219.36093 -380.27896 0 476500 -380.27911 -380.27911 -44.177128 -22.525781 -57.791664 -52.213937 -380.27911 0 476600 -380.27914 -380.27914 -0.23805081 1.660696 -0.23147642 -2.143372 -380.27914 0 476700 -380.27914 -380.27914 0.96172765 0.36298504 1.2893138 1.2328841 -380.27914 0 476800 -380.27914 -380.27914 -0.15177876 0.053446844 0.222042 -0.73082511 -380.27914 0 476900 -380.27914 -380.27914 -0.026425957 -0.027768806 -0.02954281 -0.021966254 -380.27914 0 477000 -380.27914 -380.27914 0.0044784396 -0.0013527005 0.0035834039 0.011204615 -380.27914 0 477100 -380.27914 -380.27914 -4.0478141e-05 -5.4585168e-05 -5.0683783e-05 -1.6165471e-05 -380.27914 0 477200 -380.27914 -380.27914 5.072435e-07 4.852154e-07 5.0729272e-07 5.2922239e-07 -380.27914 0 477300 -380.27914 -380.27914 4.7109855e-09 5.25372e-09 7.3275805e-09 1.551656e-09 -380.27914 0 477322 -380.27914 -380.27914 5.0206798e-09 6.6619524e-09 6.230105e-09 2.1699819e-09 -380.27914 0 Loop time of 2.03229 on 1 procs for 832 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 = -380.27896301 -380.279144463 -380.279144463 Force two-norm initial, final = 0.359598 1.00257e-11 Force max component initial, final = 0.252777 5.82102e-12 Final line search alpha, max atom move = 1 5.82102e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8444 | 1.8444 | 1.8444 | 0.0 | 90.75 Neigh | 0.019134 | 0.019134 | 0.019134 | 0.0 | 0.94 Comm | 0.03686 | 0.03686 | 0.03686 | 0.0 | 1.81 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.01 Modify | 0.0010777 | 0.0010777 | 0.0010777 | 0.0 | 0.05 Other | | 0.1306 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35954 ave 35954 max 35954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35954 Ave neighs/atom = 309.948 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 : 477322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477322 -380.21576 -380.21576 35.27824 28.458194 -272.05451 349.43104 -380.21576 0 477400 -380.21621 -380.21621 5.6500206 10.450856 0.60501207 5.8941942 -380.21621 0 477500 -380.21622 -380.21622 -0.075191779 -0.16116708 -0.2046965 0.14028824 -380.21622 0 477600 -380.21622 -380.21622 0.013503186 0.053054253 -0.094089966 0.08154527 -380.21622 0 477700 -380.21622 -380.21622 0.083698076 0.10407245 0.060605864 0.086415912 -380.21622 0 477764 -380.21622 -380.21622 0.00011733356 0.0011402012 -0.00077630514 -1.1895412e-05 -380.21622 0 Loop time of 1.05626 on 1 procs for 442 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 = -380.215763778 -380.216219627 -380.216219627 Force two-norm initial, final = 0.393305 1.30083e-06 Force max component initial, final = 0.30525 9.96048e-07 Final line search alpha, max atom move = 1 9.96048e-07 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91866 | 0.91866 | 0.91866 | 0.0 | 86.97 Neigh | 0.039563 | 0.039563 | 0.039563 | 0.0 | 3.75 Comm | 0.036411 | 0.036411 | 0.036411 | 0.0 | 3.45 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.05 Other | | 0.06096 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 477764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477764 -380.12369 -380.12369 30.268991 -387.51072 121.00748 357.31021 -380.12369 0 477800 -380.12429 -380.12429 -12.037301 -29.501612 1.6390777 -8.2493691 -380.12429 0 477900 -380.12431 -380.12431 0.87774803 0.30260477 0.94444327 1.3861961 -380.12431 0 478000 -380.12431 -380.12431 -0.049339125 -0.047872788 -0.029189477 -0.070955111 -380.12431 0 478100 -380.12431 -380.12431 -0.00031499847 -0.00067228923 -0.0013714927 0.0010987865 -380.12431 0 478139 -380.12431 -380.12431 0.00033312796 0.00031997331 0.00031323957 0.000366171 -380.12431 0 Loop time of 0.932585 on 1 procs for 375 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 = -380.123693753 -380.124306725 -380.124306725 Force two-norm initial, final = 0.479022 5.05709e-07 Force max component initial, final = 0.338526 3.19835e-07 Final line search alpha, max atom move = 1 3.19835e-07 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84412 | 0.84412 | 0.84412 | 0.0 | 90.51 Neigh | 0.02342 | 0.02342 | 0.02342 | 0.0 | 2.51 Comm | 0.015954 | 0.015954 | 0.015954 | 0.0 | 1.71 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.05 Other | | 0.04855 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 478139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478139 -380.01923 -380.01923 7.1104906 -460.8891 63.982326 418.23825 -380.01923 0 478200 -380.02022 -380.02022 4.7378745 -1.3854515 9.7693634 5.8297115 -380.02022 0 478300 -380.02023 -380.02023 0.18145369 -0.56147861 0.21316738 0.8926723 -380.02023 0 478400 -380.02023 -380.02023 -0.15861593 -0.029589713 -0.22304337 -0.2232147 -380.02023 0 478500 -380.02023 -380.02023 -0.0035896619 -0.0039549776 -0.0026610956 -0.0041529124 -380.02023 0 478600 -380.02023 -380.02023 3.1760709e-05 -7.3150731e-05 0.00011539823 5.3034625e-05 -380.02023 0 478692 -380.02023 -380.02023 -2.0451762e-07 -5.5323617e-08 -4.7064864e-07 -8.7580603e-08 -380.02023 0 Loop time of 1.11274 on 1 procs for 553 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 = -380.019227032 -380.020230673 -380.020230673 Force two-norm initial, final = 0.556762 4.24452e-10 Force max component initial, final = 0.402641 4.1113e-10 Final line search alpha, max atom move = 1 4.1113e-10 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95571 | 0.95571 | 0.95571 | 0.0 | 85.89 Neigh | 0.047339 | 0.047339 | 0.047339 | 0.0 | 4.25 Comm | 0.023936 | 0.023936 | 0.023936 | 0.0 | 2.15 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.07 Other | | 0.08486 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 478692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478692 -379.91156 -379.91156 24.634531 -382.11992 14.088908 441.9346 -379.91156 0 478700 -379.91254 -379.91254 -59.51784 -84.883528 -33.122235 -60.547757 -379.91254 0 478800 -379.91283 -379.91283 0.74234096 0.011536855 0.310149 1.905337 -379.91283 0 478900 -379.91283 -379.91283 2.4732409 1.0801455 2.2870698 4.0525075 -379.91283 0 479000 -379.91283 -379.91283 0.12352353 0.04584004 0.13526223 0.18946831 -379.91283 0 479100 -379.91283 -379.91283 0.045421389 0.036568142 0.059687635 0.040008391 -379.91283 0 479200 -379.91283 -379.91283 0.00049686976 -0.00031742616 0.00083918686 0.00096884858 -379.91283 0 479245 -379.91283 -379.91283 -7.1481335e-05 -0.00049115115 0.00013984674 0.00013686041 -379.91283 0 Loop time of 1.48773 on 1 procs for 553 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 = -379.911555574 -379.912827412 -379.912827412 Force two-norm initial, final = 0.52494 4.66851e-07 Force max component initial, final = 0.386091 4.29213e-07 Final line search alpha, max atom move = 1 4.29213e-07 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2917 | 1.2917 | 1.2917 | 0.0 | 86.83 Neigh | 0.037042 | 0.037042 | 0.037042 | 0.0 | 2.49 Comm | 0.057342 | 0.057342 | 0.057342 | 0.0 | 3.85 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 0.05 Other | | 0.1007 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 479245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479245 -379.81147 -379.81147 70.869958 -231.18885 -0.39769284 444.19641 -379.81147 0 479300 -379.81282 -379.81282 -14.455698 4.2344768 -17.350708 -30.250864 -379.81282 0 479400 -379.81283 -379.81283 1.2718156 1.9608338 0.36892389 1.485689 -379.81283 0 479500 -379.81283 -379.81283 0.039530098 0.035787933 0.064397415 0.018404946 -379.81283 0 479600 -379.81283 -379.81283 0.020394371 0.020064006 0.020668843 0.020450265 -379.81283 0 479700 -379.81283 -379.81283 -0.00023597048 -0.00026698297 -0.00022059166 -0.00022033681 -379.81283 0 479800 -379.81283 -379.81283 1.0360075e-07 1.3185075e-07 1.3961957e-07 3.9331946e-08 -379.81283 0 479893 -379.81283 -379.81283 1.9457951e-09 1.4163007e-09 1.4919643e-09 2.9291202e-09 -379.81283 0 Loop time of 1.50812 on 1 procs for 648 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 = -379.811469185 -379.812833433 -379.812833433 Force two-norm initial, final = 0.455261 5.0725e-12 Force max component initial, final = 0.388088 2.55885e-12 Final line search alpha, max atom move = 1 2.55885e-12 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3071 | 1.3071 | 1.3071 | 0.0 | 86.67 Neigh | 0.088006 | 0.088006 | 0.088006 | 0.0 | 5.84 Comm | 0.026985 | 0.026985 | 0.026985 | 0.0 | 1.79 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.05 Other | | 0.08518 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 479893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479893 -379.72752 -379.72752 80.507002 -170.60635 9.8985606 402.2288 -379.72752 0 479900 -379.72835 -379.72835 -10.125517 -16.876271 -16.689008 3.1887269 -379.72835 0 480000 -379.72863 -379.72863 1.4602579 1.2976174 1.1285389 1.9546173 -379.72863 0 480100 -379.72863 -379.72863 -0.20342141 -0.29797869 -0.091316157 -0.22096939 -379.72863 0 480200 -379.72863 -379.72863 -0.0027600541 -0.015012942 0.0088351371 -0.0021023572 -379.72863 0 480300 -379.72863 -379.72863 -1.970547e-05 -0.00011793524 -0.00017867672 0.00023749555 -379.72863 0 480400 -379.72863 -379.72863 1.1487422e-09 2.8648448e-08 -1.6682724e-08 -8.5194979e-09 -379.72863 0 480491 -379.72863 -379.72863 3.5009281e-09 4.6742032e-09 3.2990273e-09 2.529554e-09 -379.72863 0 Loop time of 1.27224 on 1 procs for 598 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 = -379.727523613 -379.728634082 -379.728634082 Force two-norm initial, final = 0.397497 6.62395e-12 Force max component initial, final = 0.351459 4.08506e-12 Final line search alpha, max atom move = 1 4.08506e-12 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1392 | 1.1392 | 1.1392 | 0.0 | 89.55 Neigh | 0.026511 | 0.026511 | 0.026511 | 0.0 | 2.08 Comm | 0.038907 | 0.038907 | 0.038907 | 0.0 | 3.06 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.05 Other | | 0.06678 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5774 ave 5774 max 5774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 480491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480491 -379.66269 -379.66269 10.653046 -291.22766 20.974405 302.21239 -379.66269 0 480500 -379.66311 -379.66311 -13.314089 -97.408404 119.65459 -62.18845 -379.66311 0 480600 -379.66326 -379.66326 -8.4449311 -16.716243 -19.2401 10.621549 -379.66326 0 480700 -379.66326 -379.66326 -0.30838674 -0.92717194 -0.42268986 0.42470157 -379.66326 0 480800 -379.66326 -379.66326 0.015947398 0.011001699 0.029375719 0.0074647754 -379.66326 0 480900 -379.66326 -379.66326 0.0029862698 0.0021819088 0.003080302 0.0036965985 -379.66326 0 480943 -379.66326 -379.66326 -0.00011351649 -6.1638336e-05 -0.00016237035 -0.00011654079 -379.66326 0 Loop time of 1.42643 on 1 procs for 452 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.662689436 -379.663263547 -379.663263547 Force two-norm initial, final = 0.374627 1.95599e-07 Force max component initial, final = 0.264098 1.41894e-07 Final line search alpha, max atom move = 1 1.41894e-07 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2779 | 1.2779 | 1.2779 | 0.0 | 89.58 Neigh | 0.033161 | 0.033161 | 0.033161 | 0.0 | 2.32 Comm | 0.019657 | 0.019657 | 0.019657 | 0.0 | 1.38 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.04 Other | | 0.0951 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5774 ave 5774 max 5774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 480943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480943 -379.61737 -379.61737 -10.916247 -287.4963 26.762129 227.98543 -379.61737 0 481000 -379.61762 -379.61762 -2.9730128 -3.7647061 0.11401241 -5.2683448 -379.61762 0 481100 -379.61763 -379.61763 -0.47621472 -0.2159457 -0.55628624 -0.65641221 -379.61763 0 481200 -379.61763 -379.61763 -0.013066198 0.010601613 -0.03974345 -0.010056756 -379.61763 0 481300 -379.61763 -379.61763 -0.0054338539 -0.0056812568 -0.0053049624 -0.0053153425 -379.61763 0 481400 -379.61763 -379.61763 -7.9137623e-07 -3.3572535e-06 -2.9901836e-06 3.9733085e-06 -379.61763 0 481500 -379.61763 -379.61763 9.4053769e-10 -5.1185334e-08 2.9528356e-08 2.447859e-08 -379.61763 0 481518 -379.61763 -379.61763 -1.2508255e-09 -1.2566024e-08 -2.9958517e-09 1.1809399e-08 -379.61763 0 Loop time of 1.65143 on 1 procs for 575 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 = -379.617371026 -379.61763283 -379.61763283 Force two-norm initial, final = 0.324442 1.5969e-11 Force max component initial, final = 0.251252 1.0984e-11 Final line search alpha, max atom move = 1 1.0984e-11 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4348 | 1.4348 | 1.4348 | 0.0 | 86.88 Neigh | 0.075542 | 0.075542 | 0.075542 | 0.0 | 4.57 Comm | 0.038296 | 0.038296 | 0.038296 | 0.0 | 2.32 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.0007906 | 0.0007906 | 0.0007906 | 0.0 | 0.05 Other | | 0.1018 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5774 ave 5774 max 5774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 481518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481518 -379.59439 -379.59439 29.211636 -120.95822 23.144613 185.44851 -379.59439 0 481600 -379.59451 -379.59451 -0.37262618 0.56897866 -1.2940794 -0.39277784 -379.59451 0 481700 -379.59451 -379.59451 0.38169377 0.12591194 0.59287858 0.42629078 -379.59451 0 481800 -379.59451 -379.59451 0.078738345 0.098634908 0.048767072 0.088813054 -379.59451 0 481900 -379.59451 -379.59451 -0.0021616015 -0.014207186 -0.010046012 0.017768394 -379.59451 0 482000 -379.59451 -379.59451 5.2511672e-05 -8.4383832e-05 4.4258148e-05 0.0001976607 -379.59451 0 482100 -379.59451 -379.59451 5.0758234e-08 5.3929647e-08 3.3667024e-08 6.4678031e-08 -379.59451 0 482177 -379.59451 -379.59451 -1.7436364e-09 -2.3367172e-09 -1.3216323e-09 -1.5725596e-09 -379.59451 0 Loop time of 1.68142 on 1 procs for 659 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 = -379.594392418 -379.594506833 -379.594506833 Force two-norm initial, final = 0.196029 3.56621e-12 Force max component initial, final = 0.162074 2.04245e-12 Final line search alpha, max atom move = 1 2.04245e-12 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5141 | 1.5141 | 1.5141 | 0.0 | 90.05 Neigh | 0.022209 | 0.022209 | 0.022209 | 0.0 | 1.32 Comm | 0.028073 | 0.028073 | 0.028073 | 0.0 | 1.67 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00079465 | 0.00079465 | 0.00079465 | 0.0 | 0.05 Other | | 0.1161 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5782 ave 5782 max 5782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 482177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482177 -379.59605 -379.59605 75.928478 80.365052 13.388035 134.03235 -379.59605 0 482200 -379.59608 -379.59608 3.3441479 2.4954982 4.8862351 2.6507106 -379.59608 0 482300 -379.59609 -379.59609 -2.1545629 -2.8641615 -2.5669048 -1.0326226 -379.59609 0 482400 -379.59609 -379.59609 -0.24659222 -0.041988746 -0.099557283 -0.59823063 -379.59609 0 482500 -379.59609 -379.59609 -0.82667199 -0.91100075 -0.42155411 -1.1474611 -379.59609 0 482600 -379.59609 -379.59609 0.15046199 0.095286535 0.22364256 0.13245687 -379.59609 0 482700 -379.59609 -379.59609 0.014820966 0.0092373109 0.021881457 0.013344132 -379.59609 0 482800 -379.59609 -379.59609 9.1284951e-05 -0.00015043946 0.00026507795 0.00015921636 -379.59609 0 482865 -379.59609 -379.59609 -5.6471427e-06 4.0066048e-07 -1.1358657e-05 -5.9834317e-06 -379.59609 0 Loop time of 2.01611 on 1 procs for 688 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.596047118 -379.596086238 -379.596086238 Force two-norm initial, final = 0.137794 1.38681e-08 Force max component initial, final = 0.117145 9.92843e-09 Final line search alpha, max atom move = 1 9.92843e-09 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7925 | 1.7925 | 1.7925 | 0.0 | 88.91 Neigh | 0.014257 | 0.014257 | 0.014257 | 0.0 | 0.71 Comm | 0.061172 | 0.061172 | 0.061172 | 0.0 | 3.03 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.04 Other | | 0.1471 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 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 : 482865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482865 -379.62239 -379.62239 95.202849 234.21161 10.007958 41.388978 -379.62239 0 482900 -379.62245 -379.62245 -0.18033997 -0.77622296 -0.39738045 0.6325835 -379.62245 0 483000 -379.62246 -379.62246 0.78137366 1.5299825 0.99341708 -0.1792786 -379.62246 0 483100 -379.62246 -379.62246 0.63192044 0.60078406 0.43479707 0.86018017 -379.62246 0 483200 -379.62246 -379.62246 0.10049102 -0.069819741 -0.19838431 0.5696771 -379.62246 0 483300 -379.62246 -379.62246 0.27037098 0.36505032 0.28259987 0.16346276 -379.62246 0 483400 -379.62246 -379.62246 -0.00021176818 -0.026281838 0.0096240445 0.016022489 -379.62246 0 483445 -379.62246 -379.62246 -0.00016000895 -0.00035992529 -0.00013582442 1.5722863e-05 -379.62246 0 Loop time of 1.5416 on 1 procs for 580 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 = -379.622393876 -379.622455661 -379.622455661 Force two-norm initial, final = 0.210021 7.41043e-07 Force max component initial, final = 0.204715 3.14574e-07 Final line search alpha, max atom move = 1 3.14574e-07 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3881 | 1.3881 | 1.3881 | 0.0 | 90.04 Neigh | 0.0089862 | 0.0089862 | 0.0089862 | 0.0 | 0.58 Comm | 0.039846 | 0.039846 | 0.039846 | 0.0 | 2.58 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.04 Other | | 0.1038 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 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 : 483445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483445 -379.67238 -379.67238 38.192277 226.22227 12.60799 -124.25343 -379.67238 0 483500 -379.67276 -379.67276 2.0650723 10.058599 -0.47498614 -3.3883964 -379.67276 0 483600 -379.67277 -379.67277 0.33446072 -0.059321844 -1.4332873 2.4959913 -379.67277 0 483700 -379.67278 -379.67278 1.8369412 2.8688463 1.7408485 0.90112887 -379.67278 0 483800 -379.67278 -379.67278 0.11806801 0.15579702 0.12613646 0.072270558 -379.67278 0 483900 -379.67278 -379.67278 -0.37255444 -0.72291082 -0.020368604 -0.3743839 -379.67278 0 484000 -379.67278 -379.67278 -0.02704374 -0.012997751 -0.042152264 -0.025981206 -379.67278 0 484100 -379.67278 -379.67278 -0.00036567044 -0.00042572755 -0.000459432 -0.00021185178 -379.67278 0 484200 -379.67278 -379.67278 -1.2481332e-06 -2.893251e-07 -9.3748445e-07 -2.5175901e-06 -379.67278 0 484300 -379.67278 -379.67278 -2.5057864e-08 8.670381e-08 4.9696939e-08 -2.1157434e-07 -379.67278 0 484320 -379.67278 -379.67278 -8.6191829e-09 -9.3711557e-09 -1.203244e-08 -4.453953e-09 -379.67278 0 Loop time of 2.40765 on 1 procs for 875 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 = -379.672379272 -379.672776443 -379.672776443 Force two-norm initial, final = 0.234454 1.65979e-11 Force max component initial, final = 0.19774 1.05172e-11 Final line search alpha, max atom move = 1 1.05172e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1492 | 2.1492 | 2.1492 | 0.0 | 89.26 Neigh | 0.06223 | 0.06223 | 0.06223 | 0.0 | 2.58 Comm | 0.047812 | 0.047812 | 0.047812 | 0.0 | 1.99 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.00097466 | 0.00097466 | 0.00097466 | 0.0 | 0.04 Other | | 0.1473 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5774 ave 5774 max 5774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 Neighbor list builds = 56 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 484320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484320 -379.74658 -379.74658 -75.813225 93.011411 13.589 -334.04009 -379.74658 0 484400 -379.74781 -379.74781 8.758405 -36.832802 -12.74936 75.857377 -379.74781 0 484500 -379.74786 -379.74786 3.3789482 3.9602703 4.140411 2.0361632 -379.74786 0 484600 -379.74786 -379.74786 1.3296851 1.0533882 0.97996398 1.9557033 -379.74786 0 484700 -379.74786 -379.74786 -1.3819423 -0.76958415 -1.1913536 -2.1848893 -379.74786 0 484800 -379.74786 -379.74786 -0.079707931 -0.18388028 -0.12595786 0.070714351 -379.74786 0 484900 -379.74786 -379.74786 -0.021382759 -0.075517302 0.031693958 -0.020324934 -379.74786 0 485000 -379.74786 -379.74786 -0.00095076475 -0.0038410945 0.0010896785 -0.00010087834 -379.74786 0 485100 -379.74786 -379.74786 -1.2533288e-08 1.3581145e-06 1.2366184e-06 -2.6323328e-06 -379.74786 0 485200 -379.74786 -379.74786 3.0891398e-09 4.8372353e-09 7.9177918e-10 3.638405e-09 -379.74786 0 485271 -379.74786 -379.74786 8.3951761e-09 1.1769332e-08 2.5888853e-09 1.0827312e-08 -379.74786 0 Loop time of 2.86979 on 1 procs for 951 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 = -379.746575865 -379.747860445 -379.747860445 Force two-norm initial, final = 0.321266 1.41919e-11 Force max component initial, final = 0.291968 1.02845e-11 Final line search alpha, max atom move = 1 1.02845e-11 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4961 | 2.4961 | 2.4961 | 0.0 | 86.98 Neigh | 0.12649 | 0.12649 | 0.12649 | 0.0 | 4.41 Comm | 0.048559 | 0.048559 | 0.048559 | 0.0 | 1.69 Output | 0.016047 | 0.016047 | 0.016047 | 0.0 | 0.56 Modify | 0.0011284 | 0.0011284 | 0.0011284 | 0.0 | 0.04 Other | | 0.1814 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5774 ave 5774 max 5774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 Neighbor list builds = 126 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 : 485271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485271 -379.84402 -379.84402 -95.066834 158.54972 8.4345293 -452.18475 -379.84402 0 485300 -379.84549 -379.84549 -32.227672 -72.124029 19.001456 -43.560442 -379.84549 0 485400 -379.84586 -379.84586 -1.012108 2.1514196 -4.8834244 -0.30431907 -379.84586 0 485500 -379.84587 -379.84587 2.2466945 0.76071136 2.6583743 3.3209979 -379.84587 0 485600 -379.84587 -379.84587 0.14699385 0.057180091 0.16895285 0.21484861 -379.84587 0 485700 -379.84587 -379.84587 0.0025315628 0.010767431 0.01189927 -0.015072013 -379.84587 0 485732 -379.84587 -379.84587 0.00036970535 0.0047676166 -0.00028584444 -0.003372656 -379.84587 0 Loop time of 1.37736 on 1 procs for 461 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 = -379.844023414 -379.845866985 -379.845866985 Force two-norm initial, final = 0.437865 5.12174e-06 Force max component initial, final = 0.395151 4.16492e-06 Final line search alpha, max atom move = 1 4.16492e-06 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1319 | 1.1319 | 1.1319 | 0.0 | 82.18 Neigh | 0.1372 | 0.1372 | 0.1372 | 0.0 | 9.96 Comm | 0.040892 | 0.040892 | 0.040892 | 0.0 | 2.97 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.04 Other | | 0.06666 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 Neighbor list builds = 80 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 485732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485732 -379.95632 -379.95632 -38.638829 356.56049 -16.795277 -455.6817 -379.95632 0 485800 -379.95794 -379.95794 -10.256661 0.91754074 -29.892205 -1.7953193 -379.95794 0 485900 -379.95796 -379.95796 -0.66968014 1.7447679 -2.6285185 -1.1252898 -379.95796 0 486000 -379.95796 -379.95796 -1.3772923 -2.4453937 -2.0202274 0.33374417 -379.95796 0 486100 -379.95796 -379.95796 0.11442633 -0.047287577 -0.20298967 0.59355625 -379.95796 0 486200 -379.95796 -379.95796 -5.7162315e-05 -0.0002464409 -0.00023482565 0.0003097796 -379.95796 0 486300 -379.95796 -379.95796 -1.5556607e-06 4.0479212e-05 2.5089001e-05 -7.0235195e-05 -379.95796 0 486400 -379.95796 -379.95796 4.4172516e-08 4.2808114e-08 4.0457581e-08 4.9251852e-08 -379.95796 0 486500 -379.95796 -379.95796 1.0480952e-08 1.1605892e-08 1.5242577e-08 4.5943877e-09 -379.95796 0 486512 -379.95796 -379.95796 -3.3265457e-10 -9.8364967e-11 3.235992e-09 -4.1355907e-09 -379.95796 0 Loop time of 2.01434 on 1 procs for 780 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 = -379.956321724 -379.957964528 -379.957964528 Force two-norm initial, final = 0.52094 5.04444e-12 Force max component initial, final = 0.398118 3.61384e-12 Final line search alpha, max atom move = 1 3.61384e-12 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6886 | 1.6886 | 1.6886 | 0.0 | 83.83 Neigh | 0.12619 | 0.12619 | 0.12619 | 0.0 | 6.26 Comm | 0.052492 | 0.052492 | 0.052492 | 0.0 | 2.61 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.00096989 | 0.00096989 | 0.00096989 | 0.0 | 0.05 Other | | 0.1459 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 486512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486512 -380.07041 -380.07041 19.126237 495.26082 -58.025379 -379.85673 -380.07041 0 486600 -380.07148 -380.07148 1.7028873 -4.185971 1.8731173 7.4215155 -380.07148 0 486700 -380.0715 -380.0715 0.91873935 -0.10461087 2.5892156 0.27161329 -380.0715 0 486800 -380.0715 -380.0715 0.78574264 -0.088686572 1.0186097 1.4273048 -380.0715 0 486900 -380.0715 -380.0715 -0.012001142 0.016826532 -0.04364146 -0.0091884993 -380.0715 0 487000 -380.0715 -380.0715 -0.001471457 0.0030728224 -6.4709847e-05 -0.0074224836 -380.0715 0 487100 -380.0715 -380.0715 7.3146701e-05 6.3872978e-05 0.00018309657 -2.7529448e-05 -380.0715 0 487200 -380.0715 -380.0715 9.2260335e-07 7.0444786e-07 6.9815842e-07 1.3652038e-06 -380.0715 0 487267 -380.0715 -380.0715 -2.3793981e-08 7.6144657e-07 4.9920227e-07 -1.3320308e-06 -380.0715 0 Loop time of 2.01946 on 1 procs for 755 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.070411338 -380.071496452 -380.071496452 Force two-norm initial, final = 0.557446 1.41642e-09 Force max component initial, final = 0.432639 1.16385e-09 Final line search alpha, max atom move = 1 1.16385e-09 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7469 | 1.7469 | 1.7469 | 0.0 | 86.50 Neigh | 0.048852 | 0.048852 | 0.048852 | 0.0 | 2.42 Comm | 0.049594 | 0.049594 | 0.049594 | 0.0 | 2.46 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.0009532 | 0.0009532 | 0.0009532 | 0.0 | 0.05 Other | | 0.173 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 487267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487267 -380.17485 -380.17485 35.620059 462.70535 -98.779928 -257.06525 -380.17485 0 487300 -380.17534 -380.17534 8.1399525 -40.160412 30.011603 34.568666 -380.17534 0 487400 -380.17536 -380.17536 4.045569 3.876979 5.4814302 2.7782979 -380.17536 0 487500 -380.17536 -380.17536 -0.067439544 -0.087346211 -0.070058219 -0.044914202 -380.17536 0 487600 -380.17536 -380.17536 -0.034754041 -0.050641877 -0.027476268 -0.026143977 -380.17536 0 487700 -380.17536 -380.17536 -2.2017814e-05 0.00015167163 -6.3712939e-05 -0.00015401213 -380.17536 0 487800 -380.17536 -380.17536 -0.00014831698 -0.00013937893 -0.00012322504 -0.00018234698 -380.17536 0 487900 -380.17536 -380.17536 5.018697e-08 9.2081673e-08 -1.7951859e-07 2.3799783e-07 -380.17536 0 487961 -380.17536 -380.17536 1.509971e-08 2.2209918e-08 -8.9497742e-09 3.2038986e-08 -380.17536 0 Loop time of 1.63036 on 1 procs for 694 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 = -380.174851125 -380.175360989 -380.175360989 Force two-norm initial, final = 0.475777 4.02177e-11 Force max component initial, final = 0.404181 2.79913e-11 Final line search alpha, max atom move = 1 2.79913e-11 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4646 | 1.4646 | 1.4646 | 0.0 | 89.83 Neigh | 0.024725 | 0.024725 | 0.024725 | 0.0 | 1.52 Comm | 0.043301 | 0.043301 | 0.043301 | 0.0 | 2.66 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.05 Other | | 0.09686 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 487961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487961 -380.2626 -380.2626 46.576727 384.25144 -104.62166 -139.89959 -380.2626 0 488000 -380.26276 -380.26276 12.791731 17.893294 15.326099 5.1558008 -380.26276 0 488100 -380.26277 -380.26277 0.36827262 -0.24279992 3.1758157 -1.8281979 -380.26277 0 488200 -380.26277 -380.26277 1.3319532 1.5249688 0.85292111 1.6179698 -380.26277 0 488300 -380.26277 -380.26277 -0.021142716 0.16410808 0.20792625 -0.43546249 -380.26277 0 488400 -380.26277 -380.26277 -0.00097208052 0.00034566349 -0.001726491 -0.001535414 -380.26277 0 488500 -380.26277 -380.26277 -1.7301734e-05 0.00019179539 0.0004137014 -0.00065740199 -380.26277 0 488600 -380.26277 -380.26277 -5.8933628e-06 -3.5406876e-06 -3.9044855e-06 -1.0234915e-05 -380.26277 0 488700 -380.26277 -380.26277 -1.2729405e-08 -4.7122521e-08 3.8432721e-09 5.0910343e-09 -380.26277 0 488711 -380.26277 -380.26277 7.1325579e-09 2.558902e-08 -1.0876053e-09 -3.1037412e-09 -380.26277 0 Loop time of 2.56382 on 1 procs for 750 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 = -380.262595892 -380.262768193 -380.262768193 Force two-norm initial, final = 0.370576 2.41778e-11 Force max component initial, final = 0.335648 2.23467e-11 Final line search alpha, max atom move = 1 2.23467e-11 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2391 | 2.2391 | 2.2391 | 0.0 | 87.33 Neigh | 0.070093 | 0.070093 | 0.070093 | 0.0 | 2.73 Comm | 0.059632 | 0.059632 | 0.059632 | 0.0 | 2.33 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.00098085 | 0.00098085 | 0.00098085 | 0.0 | 0.04 Other | | 0.1938 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 Neighbor list builds = 61 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 : 488711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488711 -380.33085 -380.33085 45.922654 316.50735 -71.165732 -107.57365 -380.33085 0 488800 -380.33093 -380.33093 -2.2578429 -1.9368642 -2.2115376 -2.6251268 -380.33093 0 488900 -380.33093 -380.33093 0.28005782 0.36723684 0.20423574 0.26870087 -380.33093 0 489000 -380.33093 -380.33093 0.18989463 0.14880871 0.35535574 0.065519425 -380.33093 0 489100 -380.33093 -380.33093 0.18304626 0.32652869 0.15644826 0.066161833 -380.33093 0 489200 -380.33093 -380.33093 0.00016182201 0.00018514166 0.00024342027 5.6904077e-05 -380.33093 0 489300 -380.33093 -380.33093 -2.3686514e-06 3.7284836e-06 2.4905098e-06 -1.3324947e-05 -380.33093 0 489400 -380.33093 -380.33093 3.542852e-08 5.593373e-08 -7.8413053e-08 1.2876488e-07 -380.33093 0 489500 -380.33093 -380.33093 2.4159686e-08 1.7344347e-08 3.9712529e-08 1.5422183e-08 -380.33093 0 489600 -380.33093 -380.33093 -4.6386271e-09 1.5138144e-08 -1.6581117e-08 -1.2472909e-08 -380.33093 0 489640 -380.33093 -380.33093 -8.5579378e-09 -1.4218628e-08 4.0192032e-09 -1.5474388e-08 -380.33093 0 Loop time of 3.28897 on 1 procs for 929 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 = -380.33085199 -380.330933731 -380.330933731 Force two-norm initial, final = 0.299144 1.99986e-11 Force max component initial, final = 0.276478 1.35187e-11 Final line search alpha, max atom move = 1 1.35187e-11 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9422 | 2.9422 | 2.9422 | 0.0 | 89.46 Neigh | 0.026631 | 0.026631 | 0.026631 | 0.0 | 0.81 Comm | 0.096358 | 0.096358 | 0.096358 | 0.0 | 2.93 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.01 Modify | 0.0011315 | 0.0011315 | 0.0011315 | 0.0 | 0.03 Other | | 0.2224 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 489640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489640 -380.37993 -380.37993 22.719459 220.56406 -22.034425 -130.37125 -380.37993 0 489700 -380.38 -380.38 -0.87035271 -2.7621358 0.22545264 -0.074374991 -380.38 0 489800 -380.38 -380.38 2.0821139 3.0840524 1.8880253 1.2742639 -380.38 0 489900 -380.38 -380.38 0.070810148 0.18274708 0.042300393 -0.012617025 -380.38 0 490000 -380.38 -380.38 4.5218979e-05 -2.5700786e-06 6.1407509e-05 7.6819506e-05 -380.38 0 490100 -380.38 -380.38 3.7563982e-08 3.0631552e-06 -3.4606451e-06 5.1018182e-07 -380.38 0 490200 -380.38 -380.38 -2.6269123e-08 -5.295477e-08 3.1012717e-09 -2.8953871e-08 -380.38 0 490242 -380.38 -380.38 1.6714416e-09 3.8071387e-09 1.8475476e-09 -6.4036154e-10 -380.38 0 Loop time of 1.75593 on 1 procs for 602 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 = -380.379927262 -380.37999864 -380.37999864 Force two-norm initial, final = 0.225241 4.85279e-12 Force max component initial, final = 0.192672 3.32518e-12 Final line search alpha, max atom move = 1 3.32518e-12 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6134 | 1.6134 | 1.6134 | 0.0 | 91.88 Neigh | 0.010818 | 0.010818 | 0.010818 | 0.0 | 0.62 Comm | 0.055078 | 0.055078 | 0.055078 | 0.0 | 3.14 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 0.04 Other | | 0.07577 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5774 ave 5774 max 5774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 490242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490242 -380.41064 -380.41064 -1.6932783 98.016144 32.662388 -135.75837 -380.41064 0 490300 -380.4107 -380.4107 2.3956533 2.4298387 6.2396292 -1.482508 -380.4107 0 490400 -380.4107 -380.4107 -0.84351494 -0.53005833 -0.32106918 -1.6794173 -380.4107 0 490500 -380.4107 -380.4107 0.31036846 -0.34145681 -0.20430181 1.476864 -380.4107 0 490600 -380.4107 -380.4107 0.25020464 0.13537588 -0.022465704 0.63770375 -380.4107 0 490700 -380.4107 -380.4107 0.00034464552 0.0016208233 0.00016379571 -0.00075068248 -380.4107 0 490719 -380.4107 -380.4107 -0.0016463226 -0.0042387938 -0.002180053 0.0014798791 -380.4107 0 Loop time of 1.09498 on 1 procs for 477 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 = -380.410635586 -380.410699905 -380.410699905 Force two-norm initial, final = 0.149999 4.78252e-06 Force max component initial, final = 0.118591 3.70242e-06 Final line search alpha, max atom move = 1 3.70242e-06 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93411 | 0.93411 | 0.93411 | 0.0 | 85.31 Neigh | 0.055071 | 0.055071 | 0.055071 | 0.0 | 5.03 Comm | 0.039362 | 0.039362 | 0.039362 | 0.0 | 3.59 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.05 Other | | 0.06583 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5758 ave 5758 max 5758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 490719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490719 -380.42302 -380.42302 -8.4470889 -20.999515 91.522252 -95.864004 -380.42302 0 490800 -380.42306 -380.42306 0.84983557 3.6049464 2.5647748 -3.6202145 -380.42306 0 490900 -380.42306 -380.42306 0.78047241 0.77338909 0.81590696 0.75212118 -380.42306 0 491000 -380.42306 -380.42306 -0.1065763 -0.21736746 -0.2258186 0.12345715 -380.42306 0 491069 -380.42306 -380.42306 0.019391028 0.049523944 0.05075253 -0.04210339 -380.42306 0 Loop time of 0.803698 on 1 procs for 350 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 = -380.423018219 -380.423056089 -380.423056089 Force two-norm initial, final = 0.118033 0.000109705 Force max component initial, final = 0.0837399 4.43302e-05 Final line search alpha, max atom move = 1 4.43302e-05 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72246 | 0.72246 | 0.72246 | 0.0 | 89.89 Neigh | 0.017081 | 0.017081 | 0.017081 | 0.0 | 2.13 Comm | 0.015814 | 0.015814 | 0.015814 | 0.0 | 1.97 Output | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.01 Modify | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.05 Other | | 0.04785 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5758 ave 5758 max 5758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 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 : 491069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491069 -380.41647 -380.41647 -4.070166 -133.71048 149.48895 -27.988962 -380.41647 0 491100 -380.41649 -380.41649 2.1700257 1.8524399 2.3956041 2.2620331 -380.41649 0 491200 -380.41649 -380.41649 1.1018365 -0.76354319 2.3226218 1.7464309 -380.41649 0 491300 -380.41649 -380.41649 -0.02456854 -0.041657127 0.011029162 -0.043077655 -380.41649 0 491400 -380.41649 -380.41649 -0.0057843728 -0.0084149634 -0.0055098797 -0.0034282755 -380.41649 0 491500 -380.41649 -380.41649 4.6244927e-07 5.9762278e-06 -5.9097279e-06 1.3208479e-06 -380.41649 0 491600 -380.41649 -380.41649 -1.3622063e-08 -3.979992e-08 -1.3819509e-10 -9.2807359e-10 -380.41649 0 491660 -380.41649 -380.41649 -3.9193329e-09 -8.3883469e-10 -5.3857577e-09 -5.5334063e-09 -380.41649 0 Loop time of 1.60202 on 1 procs for 591 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 = -380.416470543 -380.416493823 -380.416493823 Force two-norm initial, final = 0.177082 7.42237e-12 Force max component initial, final = 0.13058 4.83355e-12 Final line search alpha, max atom move = 1 4.83355e-12 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4569 | 1.4569 | 1.4569 | 0.0 | 90.94 Neigh | 0.0078139 | 0.0078139 | 0.0078139 | 0.0 | 0.49 Comm | 0.059506 | 0.059506 | 0.059506 | 0.0 | 3.71 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.05 Other | | 0.07693 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 491660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491660 -380.38988 -380.38988 10.565422 -217.86991 194.0482 55.517972 -380.38988 0 491700 -380.38992 -380.38992 -4.6762853 -5.4736028 -3.6990102 -4.8562429 -380.38992 0 491800 -380.38992 -380.38992 -0.25030149 -0.11197325 -0.83445603 0.1955248 -380.38992 0 491900 -380.38992 -380.38992 0.31557167 0.16221578 0.38712114 0.39737811 -380.38992 0 492000 -380.38992 -380.38992 0.063717884 0.015602708 0.14427176 0.031279187 -380.38992 0 492100 -380.38992 -380.38992 0.0051987816 0.0059020769 0.0062164298 0.0034778381 -380.38992 0 492200 -380.38992 -380.38992 -1.0487754e-05 -1.0356509e-05 -1.7175209e-05 -3.9315436e-06 -380.38992 0 492300 -380.38992 -380.38992 2.6809854e-07 6.4011277e-07 1.7810358e-07 -1.3920726e-08 -380.38992 0 492400 -380.38992 -380.38992 6.8717068e-09 8.2653141e-09 -1.8330035e-08 3.0679841e-08 -380.38992 0 492487 -380.38992 -380.38992 -4.0860569e-08 -6.5860362e-08 -1.1025895e-08 -4.5695448e-08 -380.38992 0 Loop time of 2.20024 on 1 procs for 827 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 = -380.389881764 -380.389922399 -380.389922399 Force two-norm initial, final = 0.259527 7.12323e-11 Force max component initial, final = 0.190311 5.754e-11 Final line search alpha, max atom move = 1 5.754e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0106 | 2.0106 | 2.0106 | 0.0 | 91.38 Neigh | 0.0088513 | 0.0088513 | 0.0088513 | 0.0 | 0.40 Comm | 0.060953 | 0.060953 | 0.060953 | 0.0 | 2.77 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00095701 | 0.00095701 | 0.00095701 | 0.0 | 0.04 Other | | 0.1187 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35970 ave 35970 max 35970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35970 Ave neighs/atom = 310.086 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 : 492487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492487 -380.34203 -380.34203 31.74781 -268.57726 214.39233 149.42836 -380.34203 0 492500 -380.34211 -380.34211 -31.53272 -13.141903 -13.489505 -67.966753 -380.34211 0 492600 -380.34212 -380.34212 2.1870164 7.0176945 -1.0070465 0.55040116 -380.34212 0 492700 -380.34212 -380.34212 0.12124529 0.8854911 -0.80930102 0.2875458 -380.34212 0 492800 -380.34212 -380.34212 0.36746895 -0.8253897 1.7050728 0.22272371 -380.34212 0 492900 -380.34212 -380.34212 -0.052513341 -0.19392682 0.0069285519 0.029458246 -380.34212 0 493000 -380.34212 -380.34212 -5.7437059e-05 -9.0571664e-05 0.00034115372 -0.00042289324 -380.34212 0 493100 -380.34212 -380.34212 -1.3914941e-05 0.00033310081 0.00021968686 -0.00059453248 -380.34212 0 493200 -380.34212 -380.34212 2.6305723e-05 -4.0198992e-06 1.0764092e-05 7.2172977e-05 -380.34212 0 493202 -380.34212 -380.34212 2.883858e-07 -3.3176795e-06 5.4369401e-06 -1.2541032e-06 -380.34212 0 Loop time of 1.47978 on 1 procs for 715 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 = -380.342025735 -380.342122031 -380.342122031 Force two-norm initial, final = 0.327842 8.90396e-09 Force max component initial, final = 0.234605 4.74855e-09 Final line search alpha, max atom move = 1 4.74855e-09 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3294 | 1.3294 | 1.3294 | 0.0 | 89.84 Neigh | 0.017739 | 0.017739 | 0.017739 | 0.0 | 1.20 Comm | 0.04451 | 0.04451 | 0.04451 | 0.0 | 3.01 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.05 Other | | 0.08715 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 493202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493202 -380.27327 -380.27327 35.29509 -331.84972 188.70982 249.02517 -380.27327 0 493300 -380.27349 -380.27349 -0.46317442 3.631509 0.13354987 -5.1545821 -380.27349 0 493400 -380.27349 -380.27349 1.3137868 1.0306231 0.40467156 2.5060657 -380.27349 0 493500 -380.27349 -380.27349 0.9902731 0.67972715 1.9906996 0.30039253 -380.27349 0 493600 -380.27349 -380.27349 0.00021711414 0.0028285727 -0.002568147 0.00039091673 -380.27349 0 493700 -380.27349 -380.27349 -0.0018379458 -0.0015619428 -0.0017366158 -0.0022152787 -380.27349 0 493800 -380.27349 -380.27349 -5.8789247e-06 -9.3806594e-06 -1.3050716e-05 4.7946019e-06 -380.27349 0 493900 -380.27349 -380.27349 2.8559662e-07 2.5504075e-07 3.2624241e-07 2.755067e-07 -380.27349 0 494000 -380.27349 -380.27349 1.0489921e-08 1.7972864e-08 1.3431149e-08 6.5751268e-11 -380.27349 0 494037 -380.27349 -380.27349 -2.8571381e-09 -7.4382745e-09 -2.0704732e-09 9.3733342e-10 -380.27349 0 Loop time of 1.66253 on 1 procs for 835 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.273266389 -380.273493344 -380.273493344 Force two-norm initial, final = 0.399967 9.14217e-12 Force max component initial, final = 0.289881 6.49945e-12 Final line search alpha, max atom move = 1 6.49945e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4902 | 1.4902 | 1.4902 | 0.0 | 89.63 Neigh | 0.032568 | 0.032568 | 0.032568 | 0.0 | 1.96 Comm | 0.031835 | 0.031835 | 0.031835 | 0.0 | 1.91 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00088859 | 0.00088859 | 0.00088859 | 0.0 | 0.05 Other | | 0.1069 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 494037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494037 -380.18742 -380.18742 0.64253238 -440.96921 97.550392 345.34641 -380.18742 0 494100 -380.18789 -380.18789 3.5044605 9.1026794 -5.753714 7.1644162 -380.18789 0 494200 -380.1879 -380.1879 -0.48883163 -2.4367506 0.81412744 0.15612827 -380.1879 0 494300 -380.1879 -380.1879 -1.006009 -1.3739184 -1.1089147 -0.53519391 -380.1879 0 494400 -380.1879 -380.1879 0.23632294 0.35008488 0.15878159 0.20010237 -380.1879 0 494500 -380.1879 -380.1879 0.00058841387 0.00019251148 0.0015191643 5.3565894e-05 -380.1879 0 494600 -380.1879 -380.1879 2.1603511e-05 -5.5404229e-06 2.5368436e-05 4.4982519e-05 -380.1879 0 494700 -380.1879 -380.1879 -1.8792605e-06 -6.816157e-06 -4.7132276e-06 5.8916031e-06 -380.1879 0 494727 -380.1879 -380.1879 -3.8282265e-07 -1.4193071e-06 -6.6030836e-07 9.3114748e-07 -380.1879 0 Loop time of 1.49031 on 1 procs for 690 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 = -380.187415014 -380.187904436 -380.187904436 Force two-norm initial, final = 0.500845 2.16565e-09 Force max component initial, final = 0.385211 1.24023e-09 Final line search alpha, max atom move = 1 1.24023e-09 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3586 | 1.3586 | 1.3586 | 0.0 | 91.16 Neigh | 0.023074 | 0.023074 | 0.023074 | 0.0 | 1.55 Comm | 0.027205 | 0.027205 | 0.027205 | 0.0 | 1.83 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.05 Other | | 0.08052 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5774 ave 5774 max 5774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 494727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494727 -380.09152 -380.09152 -18.641054 -481.24771 9.4143134 415.91023 -380.09152 0 494800 -380.09234 -380.09234 5.0769131 -0.87060445 8.6418486 7.4594951 -380.09234 0 494900 -380.09234 -380.09234 1.7333072 3.0691843 1.0781226 1.0526146 -380.09234 0 495000 -380.09234 -380.09234 0.91772058 1.2196875 1.3025871 0.23088704 -380.09234 0 495100 -380.09234 -380.09234 0.056437667 -0.090574936 -0.020221257 0.28010919 -380.09234 0 495200 -380.09234 -380.09234 -0.0806682 -0.056105341 -0.099584213 -0.086315047 -380.09234 0 495300 -380.09234 -380.09234 -0.032054735 -0.035359929 -0.025407814 -0.035396463 -380.09234 0 495394 -380.09234 -380.09234 -0.0022128355 -0.0028939541 -0.0016627706 -0.0020817818 -380.09234 0 Loop time of 1.79145 on 1 procs for 667 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 = -380.091518567 -380.092340355 -380.092340355 Force two-norm initial, final = 0.563122 3.81611e-06 Force max component initial, final = 0.420399 2.52881e-06 Final line search alpha, max atom move = 1 2.52881e-06 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5917 | 1.5917 | 1.5917 | 0.0 | 88.85 Neigh | 0.059134 | 0.059134 | 0.059134 | 0.0 | 3.30 Comm | 0.036436 | 0.036436 | 0.036436 | 0.0 | 2.03 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.05 Other | | 0.1032 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5774 ave 5774 max 5774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 495394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495394 -379.99503 -379.99503 31.162219 -344.20629 -10.808895 448.50184 -379.99503 0 495400 -379.99584 -379.99584 38.733032 83.533839 -2.9741482 35.639405 -379.99584 0 495500 -379.99611 -379.99611 -0.59152716 -2.0138388 2.1294725 -1.8902151 -379.99611 0 495600 -379.99611 -379.99611 -0.66791484 -1.2583978 0.68449913 -1.4298458 -379.99611 0 495700 -379.99611 -379.99611 0.00033533091 0.0095331363 0.0059013549 -0.014428498 -379.99611 0 495800 -379.99611 -379.99611 0.020879989 0.024196169 0.019593275 0.018850524 -379.99611 0 495900 -379.99611 -379.99611 6.6190539e-07 -1.9883599e-06 1.7011366e-06 2.2729394e-06 -379.99611 0 496000 -379.99611 -379.99611 9.1406814e-08 9.3640729e-08 8.6747198e-08 9.3832517e-08 -379.99611 0 496042 -379.99611 -379.99611 7.9015549e-09 1.9310034e-08 1.4309238e-09 2.9637068e-09 -379.99611 0 Loop time of 1.63335 on 1 procs for 648 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 = -379.99503284 -379.996114042 -379.996114042 Force two-norm initial, final = 0.506199 1.92951e-11 Force max component initial, final = 0.391794 1.68726e-11 Final line search alpha, max atom move = 1 1.68726e-11 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4753 | 1.4753 | 1.4753 | 0.0 | 90.33 Neigh | 0.031552 | 0.031552 | 0.031552 | 0.0 | 1.93 Comm | 0.029964 | 0.029964 | 0.029964 | 0.0 | 1.83 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.04 Other | | 0.09562 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 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 : 496042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496042 -379.90781 -379.90781 80.209252 -192.94393 3.3920476 430.17964 -379.90781 0 496100 -379.90889 -379.90889 3.2547476 -29.155608 53.503823 -14.583972 -379.90889 0 496200 -379.90891 -379.90891 -0.15385617 -0.11483652 -0.0090154654 -0.33771652 -379.90891 0 496300 -379.90891 -379.90891 -0.066786774 -0.042140324 -0.026037208 -0.13218279 -379.90891 0 496400 -379.90891 -379.90891 -5.1320705e-06 -0.0036695191 0.0028826053 0.00077151765 -379.90891 0 496500 -379.90891 -379.90891 3.001806e-08 7.8648984e-08 6.1007158e-08 -4.9601962e-08 -379.90891 0 496556 -379.90891 -379.90891 3.3513439e-08 4.9181435e-08 2.577469e-08 2.5584194e-08 -379.90891 0 Loop time of 1.06927 on 1 procs for 514 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 = -379.907809268 -379.908906174 -379.908906174 Force two-norm initial, final = 0.427182 5.40027e-11 Force max component initial, final = 0.375806 4.29731e-11 Final line search alpha, max atom move = 1 4.29731e-11 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9428 | 0.9428 | 0.9428 | 0.0 | 88.17 Neigh | 0.033087 | 0.033087 | 0.033087 | 0.0 | 3.09 Comm | 0.021085 | 0.021085 | 0.021085 | 0.0 | 1.97 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 0.05 Other | | 0.0716 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35935 ave 35935 max 35935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35935 Ave neighs/atom = 309.784 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 : 496556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496556 -379.83627 -379.83627 46.851504 -220.13829 19.556396 341.13641 -379.83627 0 496600 -379.83696 -379.83696 9.4592872 -0.17007884 7.520942 21.026998 -379.83696 0 496700 -379.83698 -379.83698 -0.069820107 0.39720305 -2.0259261 1.4192627 -379.83698 0 496800 -379.83698 -379.83698 0.094993965 0.80797307 0.84542824 -1.3684194 -379.83698 0 496900 -379.83698 -379.83698 -0.3849481 -0.058230831 -0.44545132 -0.65116217 -379.83698 0 497000 -379.83698 -379.83698 -0.0030647006 -0.004355447 -0.0014135961 -0.0034250587 -379.83698 0 497100 -379.83698 -379.83698 -0.00049193287 -0.00060081711 -0.00023127979 -0.0006437017 -379.83698 0 497200 -379.83698 -379.83698 -8.7340521e-05 -0.00010771017 -3.8723296e-05 -0.0001155881 -379.83698 0 497300 -379.83698 -379.83698 -5.4418044e-09 -3.5940888e-07 -4.7129474e-08 3.9021294e-07 -379.83698 0 497400 -379.83698 -379.83698 1.2571078e-08 9.3466961e-09 3.5063954e-09 2.4860142e-08 -379.83698 0 497438 -379.83698 -379.83698 -2.9107627e-09 -4.8621582e-09 -2.7911101e-09 -1.0790197e-09 -379.83698 0 Loop time of 2.27908 on 1 procs for 882 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 = -379.836265081 -379.836983954 -379.836983954 Force two-norm initial, final = 0.366425 7.74609e-12 Force max component initial, final = 0.298044 4.24874e-12 Final line search alpha, max atom move = 1 4.24874e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0122 | 2.0122 | 2.0122 | 0.0 | 88.29 Neigh | 0.029041 | 0.029041 | 0.029041 | 0.0 | 1.27 Comm | 0.036206 | 0.036206 | 0.036206 | 0.0 | 1.59 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.0009892 | 0.0009892 | 0.0009892 | 0.0 | 0.04 Other | | 0.2005 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5774 ave 5774 max 5774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 Neighbor list builds = 37 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 : 497438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497438 -379.78182 -379.78182 -22.303189 -316.65039 24.285441 225.45538 -379.78182 0 497500 -379.78213 -379.78213 -1.1210575 -1.706481 -0.45787322 -1.1988182 -379.78213 0 497600 -379.78213 -379.78213 0.74996128 0.47551699 1.1504544 0.62391242 -379.78213 0 497700 -379.78213 -379.78213 0.02119075 0.05563845 0.10315522 -0.095221422 -379.78213 0 497800 -379.78213 -379.78213 -0.00024233465 3.4989459e-05 -0.00043337589 -0.00032861752 -379.78213 0 497900 -379.78213 -379.78213 1.7541819e-08 -1.5107379e-07 7.559969e-08 1.2809955e-07 -379.78213 0 498000 -379.78213 -379.78213 4.1389838e-08 3.2296421e-08 3.8495423e-08 5.3377669e-08 -379.78213 0 498100 -379.78213 -379.78213 5.1526867e-09 5.0574488e-09 5.4606622e-10 9.8545452e-09 -379.78213 0 498113 -379.78213 -379.78213 -2.56544e-11 1.0100349e-09 4.0086897e-10 -1.4878671e-09 -379.78213 0 Loop time of 1.67726 on 1 procs for 675 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 = -379.781823201 -379.782130458 -379.782130458 Force two-norm initial, final = 0.344658 2.59905e-12 Force max component initial, final = 0.276669 1.29984e-12 Final line search alpha, max atom move = 1 1.29984e-12 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4873 | 1.4873 | 1.4873 | 0.0 | 88.68 Neigh | 0.07197 | 0.07197 | 0.07197 | 0.0 | 4.29 Comm | 0.026983 | 0.026983 | 0.026983 | 0.0 | 1.61 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.05 Other | | 0.09003 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5782 ave 5782 max 5782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 498113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498113 -379.74667 -379.74667 -16.373022 -223.20136 19.026133 155.05616 -379.74667 0 498200 -379.74678 -379.74678 2.3757732 0.063041807 3.6206394 3.4436385 -379.74678 0 498300 -379.74678 -379.74678 0.033192319 0.010145612 0.10737021 -0.017938867 -379.74678 0 498400 -379.74678 -379.74678 -0.049420644 -0.029744824 -0.032726227 -0.085790881 -379.74678 0 498500 -379.74678 -379.74678 -5.2389306e-05 0.00026717717 0.0015224268 -0.0019467719 -379.74678 0 498600 -379.74678 -379.74678 -2.6784269e-05 4.6980946e-05 -0.00027470896 0.00014737521 -379.74678 0 498700 -379.74678 -379.74678 8.2541369e-07 8.9660035e-07 6.7872437e-07 9.0091635e-07 -379.74678 0 498800 -379.74678 -379.74678 1.4763049e-09 1.864135e-08 1.0995034e-08 -2.5207469e-08 -379.74678 0 498839 -379.74678 -379.74678 3.0566455e-09 2.154576e-09 2.3324421e-09 4.6829185e-09 -379.74678 0 Loop time of 1.45839 on 1 procs for 726 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 = -379.746665458 -379.746779663 -379.746779663 Force two-norm initial, final = 0.239845 5.1654e-12 Force max component initial, final = 0.19502 4.09129e-12 Final line search alpha, max atom move = 1 4.09129e-12 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3203 | 1.3203 | 1.3203 | 0.0 | 90.53 Neigh | 0.02723 | 0.02723 | 0.02723 | 0.0 | 1.87 Comm | 0.027641 | 0.027641 | 0.027641 | 0.0 | 1.90 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 0.06 Other | | 0.08229 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5790 ave 5790 max 5790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 498839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498839 -379.73406 -379.73406 21.127427 -40.456145 3.782721 100.0557 -379.73406 0 498900 -379.73408 -379.73408 5.8517638 2.7913471 9.0333933 5.730551 -379.73408 0 499000 -379.73408 -379.73408 -0.077070544 -0.10560455 -0.12701417 0.001407082 -379.73408 0 499100 -379.73408 -379.73408 -0.012564465 -0.008427387 -0.012397623 -0.016868385 -379.73408 0 499200 -379.73408 -379.73408 -9.7171186e-07 2.8442579e-07 1.3750695e-06 -4.5746309e-06 -379.73408 0 499300 -379.73408 -379.73408 -2.3697798e-08 -3.8703032e-08 -4.3460163e-08 1.10698e-08 -379.73408 0 499333 -379.73408 -379.73408 3.2195091e-09 2.0048215e-08 -8.4455181e-09 -1.9441702e-09 -379.73408 0 Loop time of 1.49484 on 1 procs for 494 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.734055125 -379.734079769 -379.734079769 Force two-norm initial, final = 0.0950319 2.163e-11 Force max component initial, final = 0.0874234 1.75179e-11 Final line search alpha, max atom move = 1 1.75179e-11 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3488 | 1.3488 | 1.3488 | 0.0 | 90.23 Neigh | 0.0071275 | 0.0071275 | 0.0071275 | 0.0 | 0.48 Comm | 0.035111 | 0.035111 | 0.035111 | 0.0 | 2.35 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.04 Other | | 0.103 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5790 ave 5790 max 5790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 499333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499333 -379.74545 -379.74545 54.147945 141.5 -9.7269598 30.670796 -379.74545 0 499400 -379.74548 -379.74548 -0.49201492 0.3209378 -1.0386539 -0.75832863 -379.74548 0 499500 -379.74548 -379.74548 -0.07905278 -0.48399063 -0.23555869 0.48239098 -379.74548 0 499600 -379.74548 -379.74548 0.085635229 0.055326895 0.40904991 -0.20747111 -379.74548 0 499700 -379.74548 -379.74548 -0.0031486183 -0.016511435 0.0045778538 0.0024877259 -379.74548 0 499800 -379.74548 -379.74548 -0.0075308908 -0.015606937 0.0057525358 -0.012738271 -379.74548 0 499805 -379.74548 -379.74548 -0.00045847359 -0.0055874388 0.0028893367 0.0013226812 -379.74548 0 Loop time of 1.10311 on 1 procs for 472 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 = -379.745454906 -379.745481875 -379.745481875 Force two-norm initial, final = 0.128351 9.53537e-06 Force max component initial, final = 0.123638 4.8819e-06 Final line search alpha, max atom move = 1 4.8819e-06 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99417 | 0.99417 | 0.99417 | 0.0 | 90.12 Neigh | 0.0040288 | 0.0040288 | 0.0040288 | 0.0 | 0.37 Comm | 0.043018 | 0.043018 | 0.043018 | 0.0 | 3.90 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 0.04 Other | | 0.06129 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5790 ave 5790 max 5790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 499805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499805 -379.78031 -379.78031 46.497283 231.91141 -12.085073 -80.334492 -379.78031 0 499900 -379.7805 -379.7805 -1.9745727 -1.9136354 -1.6462371 -2.3638456 -379.7805 0 500000 -379.7805 -379.7805 1.4813922 0.77609476 2.0353414 1.6327403 -379.7805 0 500100 -379.7805 -379.7805 0.2884064 -0.0042327442 -0.26295412 1.1324061 -379.7805 0 500200 -379.7805 -379.7805 -0.029924989 -0.24228321 0.043065718 0.10944252 -379.7805 0 500300 -379.7805 -379.7805 0.064914518 -0.054545673 0.11454642 0.1347428 -379.7805 0 500400 -379.7805 -379.7805 0.048468546 0.022386262 0.04517701 0.077842368 -379.7805 0 500448 -379.7805 -379.7805 0.023160382 -0.021082913 -0.0057642427 0.096328302 -379.7805 0 Loop time of 1.18714 on 1 procs for 643 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 = -379.780310097 -379.780504413 -379.780504413 Force two-norm initial, final = 0.219732 0.000109255 Force max component initial, final = 0.202642 8.41773e-05 Final line search alpha, max atom move = 1 8.41773e-05 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0736 | 1.0736 | 1.0736 | 0.0 | 90.44 Neigh | 0.015449 | 0.015449 | 0.015449 | 0.0 | 1.30 Comm | 0.02442 | 0.02442 | 0.02442 | 0.0 | 2.06 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 0.06 Other | | 0.07278 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 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 : 500448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500448 -379.83816 -379.83816 -38.979626 141.02263 -6.2452587 -251.71625 -379.83816 0 500500 -379.8389 -379.8389 -17.050673 -29.004959 -19.741143 -2.4059169 -379.8389 0 500600 -379.83892 -379.83892 0.30667163 5.0675054 1.6263019 -5.7737925 -379.83892 0 500700 -379.83892 -379.83892 0.30014355 0.2475735 0.10998425 0.54287289 -379.83892 0 500800 -379.83892 -379.83892 0.0062086681 0.0038722993 0.0061515475 0.0086021576 -379.83892 0 500900 -379.83892 -379.83892 -1.4635705e-06 -1.3599135e-06 -7.9298405e-07 -2.2378139e-06 -379.83892 0 501000 -379.83892 -379.83892 -8.1503817e-09 -6.8816971e-09 -3.8526791e-09 -1.3716769e-08 -379.83892 0 501100 -379.83892 -379.83892 -2.7116376e-09 -2.3023573e-09 -3.2543349e-09 -2.5782208e-09 -379.83892 0 501119 -379.83892 -379.83892 -1.3843692e-09 9.9253416e-10 -6.7859112e-10 -4.4670507e-09 -379.83892 0 Loop time of 2.26253 on 1 procs for 671 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.838159576 -379.838922556 -379.838922556 Force two-norm initial, final = 0.266149 4.5143e-12 Force max component initial, final = 0.219944 3.90349e-12 Final line search alpha, max atom move = 1 3.90349e-12 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9942 | 1.9942 | 1.9942 | 0.0 | 88.14 Neigh | 0.053697 | 0.053697 | 0.053697 | 0.0 | 2.37 Comm | 0.058293 | 0.058293 | 0.058293 | 0.0 | 2.58 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.04 Other | | 0.1553 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 501119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501119 -379.91877 -379.91877 -76.87906 139.76773 6.6185539 -377.02347 -379.91877 0 501200 -379.92005 -379.92005 -40.405254 21.663535 -66.384194 -76.495104 -379.92005 0 501300 -379.92009 -379.92009 -3.2320637 0.59145013 -1.2450346 -9.0426066 -379.92009 0 501400 -379.92009 -379.92009 -0.65264423 -0.79182157 -1.2660524 0.099941293 -379.92009 0 501500 -379.92009 -379.92009 -0.022851373 0.02730414 -0.049914798 -0.04594346 -379.92009 0 501600 -379.92009 -379.92009 -0.061603069 -0.076839362 -0.027641912 -0.080327935 -379.92009 0 501663 -379.92009 -379.92009 0.021417736 0.0062316441 0.032588732 0.025432833 -379.92009 0 Loop time of 1.23237 on 1 procs for 544 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 = -379.918769468 -379.920086321 -379.920086321 Force two-norm initial, final = 0.368137 3.68098e-05 Force max component initial, final = 0.329392 2.84657e-05 Final line search alpha, max atom move = 1 2.84657e-05 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0839 | 1.0839 | 1.0839 | 0.0 | 87.95 Neigh | 0.043616 | 0.043616 | 0.043616 | 0.0 | 3.54 Comm | 0.024401 | 0.024401 | 0.024401 | 0.0 | 1.98 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 0.05 Other | | 0.07971 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5758 ave 5758 max 5758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 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 : 501663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501663 -380.01595 -380.01595 -7.8768887 340.51632 15.607459 -379.75445 -380.01595 0 501700 -380.01705 -380.01705 -125.03848 -91.359855 -113.4926 -170.26297 -380.01705 0 501800 -380.01714 -380.01714 4.506445 8.3924833 11.829792 -6.7029408 -380.01714 0 501900 -380.01714 -380.01714 0.015325168 -0.007335787 0.040749713 0.012561577 -380.01714 0 502000 -380.01714 -380.01714 0.0059574875 -0.0046603931 0.013447263 0.0090855929 -380.01714 0 502100 -380.01714 -380.01714 0.00040942166 -0.00040464526 0.0010787559 0.00055415436 -380.01714 0 502200 -380.01714 -380.01714 -4.3744326e-09 8.2316982e-08 1.3977715e-07 -2.3521743e-07 -380.01714 0 502300 -380.01714 -380.01714 1.4179763e-08 5.1993773e-08 -6.0689666e-08 5.1235183e-08 -380.01714 0 502400 -380.01714 -380.01714 -2.2627007e-10 7.9418844e-10 -2.3269181e-09 8.5391946e-10 -380.01714 0 502439 -380.01714 -380.01714 4.992057e-09 2.869073e-09 5.6113111e-09 6.495787e-09 -380.01714 0 Loop time of 2.1778 on 1 procs for 776 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 = -380.015954819 -380.017138031 -380.017138031 Force two-norm initial, final = 0.458104 8.1295e-12 Force max component initial, final = 0.331718 5.67516e-12 Final line search alpha, max atom move = 1 5.67516e-12 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9783 | 1.9783 | 1.9783 | 0.0 | 90.84 Neigh | 0.051902 | 0.051902 | 0.051902 | 0.0 | 2.38 Comm | 0.034158 | 0.034158 | 0.034158 | 0.0 | 1.57 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00089383 | 0.00089383 | 0.00089383 | 0.0 | 0.04 Other | | 0.1123 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 502439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502439 -380.11783 -380.11783 71.209352 523.95427 -9.1114016 -301.21482 -380.11783 0 502500 -380.11853 -380.11853 -2.9592251 -6.2563643 -2.1393748 -0.48193617 -380.11853 0 502600 -380.11854 -380.11854 1.3149604 2.0874285 0.60456437 1.2528884 -380.11854 0 502700 -380.11854 -380.11854 0.0038010211 0.0081774802 0.00010304773 0.0031225354 -380.11854 0 502800 -380.11854 -380.11854 -3.9856198e-07 -7.6763386e-05 7.5668808e-05 -1.0110819e-07 -380.11854 0 502900 -380.11854 -380.11854 9.5552746e-07 9.1709948e-07 9.736071e-07 9.7587581e-07 -380.11854 0 502978 -380.11854 -380.11854 -2.9671957e-09 -1.9692105e-09 2.5711129e-09 -9.5034894e-09 -380.11854 0 Loop time of 2.04252 on 1 procs for 539 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 = -380.117825437 -380.118540864 -380.118540864 Force two-norm initial, final = 0.534272 9.17205e-12 Force max component initial, final = 0.45763 8.30242e-12 Final line search alpha, max atom move = 1 8.30242e-12 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8676 | 1.8676 | 1.8676 | 0.0 | 91.44 Neigh | 0.041588 | 0.041588 | 0.041588 | 0.0 | 2.04 Comm | 0.052069 | 0.052069 | 0.052069 | 0.0 | 2.55 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.03 Other | | 0.08045 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 Neighbor list builds = 43 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 : 502978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502978 -380.21259 -380.21259 73.200878 509.9161 -95.848535 -194.46493 -380.21259 0 503000 -380.21289 -380.21289 -4.6103266 -11.1402 -11.212109 8.5213287 -380.21289 0 503100 -380.21291 -380.21291 -1.5032115 -2.7757527 -0.18896952 -1.5449121 -380.21291 0 503200 -380.21292 -380.21292 0.87014233 -0.38049253 1.0700867 1.9208328 -380.21292 0 503300 -380.21292 -380.21292 -0.15678489 0.26060597 -0.18892962 -0.54203103 -380.21292 0 503400 -380.21292 -380.21292 0.0032778844 0.016851808 0.033622515 -0.04064067 -380.21292 0 503500 -380.21292 -380.21292 -0.00012618487 0.00052357257 0.0020242019 -0.0029263291 -380.21292 0 503600 -380.21292 -380.21292 -6.6452388e-07 -1.3307185e-05 1.2475345e-05 -1.161732e-06 -380.21292 0 503700 -380.21292 -380.21292 -4.4269862e-07 -4.764746e-07 -4.5102428e-07 -4.0059698e-07 -380.21292 0 503771 -380.21292 -380.21292 1.3234766e-09 8.2825828e-09 1.9820117e-09 -6.2941649e-09 -380.21292 0 Loop time of 2.9035 on 1 procs for 793 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 = -380.212590796 -380.212915271 -380.212915271 Force two-norm initial, final = 0.486774 1.48539e-11 Force max component initial, final = 0.445367 7.23183e-12 Final line search alpha, max atom move = 1 7.23183e-12 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5484 | 2.5484 | 2.5484 | 0.0 | 87.77 Neigh | 0.023754 | 0.023754 | 0.023754 | 0.0 | 0.82 Comm | 0.087326 | 0.087326 | 0.087326 | 0.0 | 3.01 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.0010254 | 0.0010254 | 0.0010254 | 0.0 | 0.04 Other | | 0.2428 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 503771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503771 -380.29147 -380.29147 58.680786 426.23215 -168.99553 -81.194264 -380.29147 0 503800 -380.29158 -380.29158 -1.2544897 -1.6379414 -0.82535651 -1.3001711 -380.29158 0 503900 -380.29159 -380.29159 -1.1396606 -0.88777873 -0.57717536 -1.9540278 -380.29159 0 504000 -380.29159 -380.29159 0.1409225 1.0134485 0.76885069 -1.3595317 -380.29159 0 504100 -380.29159 -380.29159 -0.099767226 -0.38363616 -0.17478594 0.25912042 -380.29159 0 504200 -380.29159 -380.29159 0.0044611767 0.021076537 0.02072558 -0.028418587 -380.29159 0 504300 -380.29159 -380.29159 -0.00025231212 0.00010309047 0.0017817489 -0.0026417758 -380.29159 0 504346 -380.29159 -380.29159 -0.0003160647 -0.00045909826 -0.00021428402 -0.0002748118 -380.29159 0 Loop time of 1.66118 on 1 procs for 575 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.291470547 -380.291585565 -380.291585565 Force two-norm initial, final = 0.407348 5.46272e-07 Force max component initial, final = 0.372286 4.00887e-07 Final line search alpha, max atom move = 1 4.00887e-07 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5125 | 1.5125 | 1.5125 | 0.0 | 91.05 Neigh | 0.034818 | 0.034818 | 0.034818 | 0.0 | 2.10 Comm | 0.023875 | 0.023875 | 0.023875 | 0.0 | 1.44 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.04 Other | | 0.08911 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 504346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504346 -380.34973 -380.34973 56.23188 361.64912 -177.60185 -15.351632 -380.34973 0 504400 -380.34978 -380.34978 -1.215769 -2.0086493 2.0801837 -3.7188413 -380.34978 0 504500 -380.34978 -380.34978 -0.034347781 -0.12825012 0.07663592 -0.051429146 -380.34978 0 504600 -380.34978 -380.34978 -0.072397975 -0.019826245 -0.06682968 -0.130538 -380.34978 0 504700 -380.34978 -380.34978 -0.0036212195 -0.0036939826 -0.0036067097 -0.0035629661 -380.34978 0 504800 -380.34978 -380.34978 1.2494992e-07 -5.5056184e-06 7.6380476e-06 -1.7575794e-06 -380.34978 0 504867 -380.34978 -380.34978 2.0194204e-08 2.0004206e-08 2.5414128e-08 1.5164279e-08 -380.34978 0 Loop time of 1.05036 on 1 procs for 521 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.349728043 -380.349782927 -380.349782927 Force two-norm initial, final = 0.352201 1.45128e-10 Force max component initial, final = 0.315887 3.87013e-11 Final line search alpha, max atom move = 1 3.87013e-11 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95993 | 0.95993 | 0.95993 | 0.0 | 91.39 Neigh | 0.012105 | 0.012105 | 0.012105 | 0.0 | 1.15 Comm | 0.019364 | 0.019364 | 0.019364 | 0.0 | 1.84 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.06 Other | | 0.05825 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 504867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504867 -380.38684 -380.38684 42.004285 285.64791 -147.4068 -12.228262 -380.38684 0 504900 -380.38688 -380.38688 -0.47447032 -0.62031328 -0.25874908 -0.5443486 -380.38688 0 505000 -380.38688 -380.38688 0.084092264 0.14108527 -0.06131286 0.17250438 -380.38688 0 505100 -380.38688 -380.38688 0.029858251 0.0079232377 0.069666713 0.011984804 -380.38688 0 505159 -380.38688 -380.38688 -0.0023139891 -0.0034484886 -0.0018804443 -0.0016130343 -380.38688 0 Loop time of 0.620946 on 1 procs for 292 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.386840096 -380.386875836 -380.386875836 Force two-norm initial, final = 0.281018 4.73073e-06 Force max component initial, final = 0.249512 3.01172e-06 Final line search alpha, max atom move = 1 3.01172e-06 Iterations, force evaluations = 292 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54557 | 0.54557 | 0.54557 | 0.0 | 87.86 Neigh | 0.003458 | 0.003458 | 0.003458 | 0.0 | 0.56 Comm | 0.010902 | 0.010902 | 0.010902 | 0.0 | 1.76 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.01 Modify | 0.00032568 | 0.00032568 | 0.00032568 | 0.0 | 0.05 Other | | 0.06062 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 505159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505159 -380.40412 -380.40412 19.265396 178.12993 -98.162983 -22.170762 -380.40412 0 505200 -380.40414 -380.40414 1.2119506 1.210159 1.3837249 1.0419678 -380.40414 0 505300 -380.40414 -380.40414 0.33109112 0.063996866 0.32942774 0.59984875 -380.40414 0 505400 -380.40414 -380.40414 0.0009950432 -0.016224086 -0.0086383331 0.027847549 -380.40414 0 505500 -380.40414 -380.40414 0.0063427489 0.0096588835 0.009175066 0.00019429715 -380.40414 0 505600 -380.40414 -380.40414 1.4812298e-07 -1.6555756e-06 3.9228717e-07 1.7076573e-06 -380.40414 0 505700 -380.40414 -380.40414 1.1555644e-10 4.9306011e-08 4.1148488e-09 -5.3074191e-08 -380.40414 0 505718 -380.40414 -380.40414 -8.3829103e-09 -9.977512e-09 -7.741573e-09 -7.4296459e-09 -380.40414 0 Loop time of 0.917058 on 1 procs for 559 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.404124277 -380.404140036 -380.404140036 Force two-norm initial, final = 0.178793 1.32118e-11 Force max component initial, final = 0.1556 8.71454e-12 Final line search alpha, max atom move = 1 8.71454e-12 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83501 | 0.83501 | 0.83501 | 0.0 | 91.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020282 | 0.020282 | 0.020282 | 0.0 | 2.21 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.06 Other | | 0.06104 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 505718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505718 -380.40275 -380.40275 6.488974 58.129882 -38.534575 -0.1283847 -380.40275 0 505800 -380.40276 -380.40276 0.043796058 0.26056517 0.1931347 -0.3223117 -380.40276 0 505900 -380.40276 -380.40276 0.017408157 0.010518469 0.02831076 0.013395242 -380.40276 0 506000 -380.40276 -380.40276 -0.0072592068 -0.0043911075 0.0059275543 -0.023314067 -380.40276 0 506100 -380.40276 -380.40276 -1.8159901e-05 2.4949767e-05 3.0594634e-05 -0.0001100241 -380.40276 0 506200 -380.40276 -380.40276 3.8944902e-09 1.7108409e-08 -6.5509835e-10 -4.7698404e-09 -380.40276 0 506293 -380.40276 -380.40276 5.5064558e-11 1.034904e-09 1.9458475e-10 -1.0642951e-09 -380.40276 0 Loop time of 1.08188 on 1 procs for 575 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 = -380.402751485 -380.402756072 -380.402756072 Force two-norm initial, final = 0.061256 2.42333e-12 Force max component initial, final = 0.0507782 9.29701e-13 Final line search alpha, max atom move = 1 9.29701e-13 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99432 | 0.99432 | 0.99432 | 0.0 | 91.91 Neigh | 0.0027235 | 0.0027235 | 0.0027235 | 0.0 | 0.25 Comm | 0.020838 | 0.020838 | 0.020838 | 0.0 | 1.93 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 0.06 Other | | 0.06326 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5758 ave 5758 max 5758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 506293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506293 -380.38333 -380.38333 0.93028887 -61.455682 20.780779 43.465769 -380.38333 0 506300 -380.38333 -380.38333 1.2790243 -6.7074359 3.683972 6.8605368 -380.38333 0 506400 -380.38334 -380.38334 1.3130458 1.1919474 2.291119 0.4560712 -380.38334 0 506500 -380.38334 -380.38334 0.17095382 0.14998404 0.31021089 0.052666524 -380.38334 0 506600 -380.38334 -380.38334 0.0064394347 -0.018911786 0.017742259 0.020487831 -380.38334 0 506700 -380.38334 -380.38334 -0.00043446662 0.0003277547 4.5462797e-05 -0.0016766173 -380.38334 0 506800 -380.38334 -380.38334 8.3347859e-05 -0.00014633149 6.3150872e-05 0.00033322419 -380.38334 0 506900 -380.38334 -380.38334 -3.9226778e-05 -4.3292465e-05 -5.2730125e-05 -2.1657744e-05 -380.38334 0 507000 -380.38334 -380.38334 1.0401204e-08 -2.9125208e-07 -4.2690531e-07 7.4936099e-07 -380.38334 0 507042 -380.38334 -380.38334 4.6465007e-08 8.3145334e-08 -1.348282e-07 1.9107788e-07 -380.38334 0 Loop time of 1.44148 on 1 procs for 749 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 = -380.383326426 -380.383339261 -380.383339261 Force two-norm initial, final = 0.0688509 2.19253e-10 Force max component initial, final = 0.0536838 1.66909e-10 Final line search alpha, max atom move = 1 1.66909e-10 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3232 | 1.3232 | 1.3232 | 0.0 | 91.80 Neigh | 0.0024459 | 0.0024459 | 0.0024459 | 0.0 | 0.17 Comm | 0.027928 | 0.027928 | 0.027928 | 0.0 | 1.94 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.0008533 | 0.0008533 | 0.0008533 | 0.0 | 0.06 Other | | 0.08682 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5758 ave 5758 max 5758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 507042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507042 -380.34585 -380.34585 0.70047577 -170.19051 75.037871 97.254066 -380.34585 0 507100 -380.34589 -380.34589 0.84444504 1.863163 -8.1536745 8.8238466 -380.34589 0 507200 -380.34589 -380.34589 -0.47826644 -0.23356239 -1.4463978 0.24516086 -380.34589 0 507300 -380.3459 -380.3459 -1.0186399 -1.4262511 -0.55906275 -1.0706058 -380.3459 0 507400 -380.3459 -380.3459 -0.045518275 -0.054759886 -0.050375771 -0.031419169 -380.3459 0 507500 -380.3459 -380.3459 -0.012425821 -0.014510795 -0.0097704389 -0.012996228 -380.3459 0 507600 -380.3459 -380.3459 -1.6131168e-05 -0.00015959878 0.00044233151 -0.00033112623 -380.3459 0 507700 -380.3459 -380.3459 1.73832e-05 1.1277509e-05 2.5594324e-05 1.5277767e-05 -380.3459 0 507800 -380.3459 -380.3459 1.8712877e-07 2.3971918e-07 3.1157002e-07 1.0097117e-08 -380.3459 0 507850 -380.3459 -380.3459 4.6249926e-10 7.329983e-10 2.4266606e-09 -1.7721611e-09 -380.3459 0 Loop time of 1.68291 on 1 procs for 808 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 = -380.345850155 -380.345895058 -380.345895058 Force two-norm initial, final = 0.183941 3.78164e-12 Force max component initial, final = 0.148669 2.11964e-12 Final line search alpha, max atom move = 1 2.11964e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4996 | 1.4996 | 1.4996 | 0.0 | 89.11 Neigh | 0.010428 | 0.010428 | 0.010428 | 0.0 | 0.62 Comm | 0.031014 | 0.031014 | 0.031014 | 0.0 | 1.84 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.00088358 | 0.00088358 | 0.00088358 | 0.0 | 0.05 Other | | 0.1408 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5758 ave 5758 max 5758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 507850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507850 -380.28962 -380.28962 15.934104 -239.52029 119.85869 167.46392 -380.28962 0 507900 -380.28973 -380.28973 3.9982047 5.2766397 1.4432583 5.274716 -380.28973 0 508000 -380.28974 -380.28974 1.5411705 2.5839812 1.327338 0.71219225 -380.28974 0 508100 -380.28974 -380.28974 0.82999025 0.74858729 1.4149437 0.32643981 -380.28974 0 508200 -380.28974 -380.28974 -0.023724556 0.15486776 0.23077896 -0.45682039 -380.28974 0 508300 -380.28974 -380.28974 0.025828326 -0.10054056 0.08150165 0.096523888 -380.28974 0 508400 -380.28974 -380.28974 -0.00018296164 0.00026423189 -0.0008448964 3.1779605e-05 -380.28974 0 508500 -380.28974 -380.28974 -5.1873888e-05 -5.5564948e-05 9.4726749e-05 -0.00019478347 -380.28974 0 508600 -380.28974 -380.28974 8.714519e-06 1.0233351e-05 7.4713587e-06 8.438847e-06 -380.28974 0 508677 -380.28974 -380.28974 4.3718376e-10 -1.1273695e-08 -1.174003e-08 2.4325276e-08 -380.28974 0 Loop time of 2.46485 on 1 procs for 827 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 = -380.289624155 -380.289737866 -380.289737866 Force two-norm initial, final = 0.277183 2.66608e-11 Force max component initial, final = 0.209233 2.12477e-11 Final line search alpha, max atom move = 1 2.12477e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.247 | 2.247 | 2.247 | 0.0 | 91.16 Neigh | 0.019436 | 0.019436 | 0.019436 | 0.0 | 0.79 Comm | 0.044145 | 0.044145 | 0.044145 | 0.0 | 1.79 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.00088716 | 0.00088716 | 0.00088716 | 0.0 | 0.04 Other | | 0.1532 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5758 ave 5758 max 5758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 508677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508677 -380.21431 -380.21431 37.326505 -292.08227 142.74838 261.3134 -380.21431 0 508700 -380.21457 -380.21457 13.338422 32.522663 39.149235 -31.656633 -380.21457 0 508800 -380.21459 -380.21459 -0.74691033 -5.1183859 1.9940338 0.88362112 -380.21459 0 508900 -380.21459 -380.21459 0.60103701 0.35119185 0.78079969 0.6711195 -380.21459 0 509000 -380.21459 -380.21459 0.0037505423 -0.067709664 -0.023836469 0.10279776 -380.21459 0 509100 -380.21459 -380.21459 0.00062272033 -0.0085762176 -0.0010410061 0.011485385 -380.21459 0 509200 -380.21459 -380.21459 0.002764642 0.0071329232 -0.0065147926 0.0076757953 -380.21459 0 509300 -380.21459 -380.21459 -4.470863e-05 0.0015637905 0.0013157988 -0.0030137153 -380.21459 0 509400 -380.21459 -380.21459 -0.00014803322 -0.00026813561 -2.7286066e-05 -0.00014867797 -380.21459 0 509500 -380.21459 -380.21459 -3.576998e-07 -3.439222e-07 -3.9443253e-07 -3.3474469e-07 -380.21459 0 509600 -380.21459 -380.21459 -2.9756675e-08 -3.5438164e-08 -7.077049e-09 -4.6754812e-08 -380.21459 0 509639 -380.21459 -380.21459 1.7709287e-08 7.7340178e-09 3.0812522e-08 1.4581321e-08 -380.21459 0 Loop time of 2.08278 on 1 procs for 962 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 = -380.214305563 -380.21458673 -380.21458673 Force two-norm initial, final = 0.367612 3.09e-11 Force max component initial, final = 0.255153 2.6914e-11 Final line search alpha, max atom move = 1 2.6914e-11 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.875 | 1.875 | 1.875 | 0.0 | 90.02 Neigh | 0.025279 | 0.025279 | 0.025279 | 0.0 | 1.21 Comm | 0.037876 | 0.037876 | 0.037876 | 0.0 | 1.82 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.01 Modify | 0.0010653 | 0.0010653 | 0.0010653 | 0.0 | 0.05 Other | | 0.1433 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 509639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509639 -380.15303 -380.15303 7.7004726 15.120655 -275.94821 283.92897 -380.15303 0 509700 -380.15336 -380.15336 -0.81354108 -3.5414937 -4.5753136 5.6761841 -380.15336 0 509800 -380.15337 -380.15337 -0.16187374 0.11538478 -3.88013 3.279124 -380.15337 0 509900 -380.15337 -380.15337 -0.043357592 0.86252165 -0.1584902 -0.83410423 -380.15337 0 510000 -380.15337 -380.15337 -0.022103428 -0.0040736549 0.0075339442 -0.069770575 -380.15337 0 510100 -380.15337 -380.15337 -0.01288859 -0.018720503 -0.0012667628 -0.018678503 -380.15337 0 510156 -380.15337 -380.15337 0.0058297908 0.0021885438 0.0015662936 0.013734535 -380.15337 0 Loop time of 1.10134 on 1 procs for 517 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.153027583 -380.153370365 -380.153370365 Force two-norm initial, final = 0.351166 1.22541e-05 Force max component initial, final = 0.248038 1.19967e-05 Final line search alpha, max atom move = 1 1.19967e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96436 | 0.96436 | 0.96436 | 0.0 | 87.56 Neigh | 0.021511 | 0.021511 | 0.021511 | 0.0 | 1.95 Comm | 0.023271 | 0.023271 | 0.023271 | 0.0 | 2.11 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 0.06 Other | | 0.09141 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 510156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510156 -380.05034 -380.05034 16.251368 -415.43168 79.222107 384.96367 -380.05034 0 510200 -380.05114 -380.05114 13.575488 6.8312184 20.276717 13.618528 -380.05114 0 510300 -380.05117 -380.05117 0.32757188 1.3986808 -0.46352945 0.047564299 -380.05117 0 510400 -380.05118 -380.05118 3.2186322 2.431832 4.2704387 2.953626 -380.05118 0 510500 -380.05118 -380.05118 0.34737349 0.32323149 0.70588209 0.013006881 -380.05118 0 510600 -380.05118 -380.05118 -0.014551087 -0.0068894313 -0.019842791 -0.01692104 -380.05118 0 510700 -380.05118 -380.05118 -0.00010276104 0.00012559395 -0.00027338107 -0.00016049599 -380.05118 0 510800 -380.05118 -380.05118 -2.0067574e-05 -1.2702054e-05 -7.5620384e-07 -4.6744465e-05 -380.05118 0 510900 -380.05118 -380.05118 -2.0954718e-07 -5.0563418e-08 3.6634572e-07 -9.4442384e-07 -380.05118 0 510954 -380.05118 -380.05118 1.9689363e-08 4.1937724e-08 5.4743992e-09 1.1655967e-08 -380.05118 0 Loop time of 2.18297 on 1 procs for 798 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 = -380.050336884 -380.051175611 -380.051175611 Force two-norm initial, final = 0.508925 3.95438e-11 Force max component initial, final = 0.362923 3.6649e-11 Final line search alpha, max atom move = 1 3.6649e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9254 | 1.9254 | 1.9254 | 0.0 | 88.20 Neigh | 0.032258 | 0.032258 | 0.032258 | 0.0 | 1.48 Comm | 0.035445 | 0.035445 | 0.035445 | 0.0 | 1.62 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.00096822 | 0.00096822 | 0.00096822 | 0.0 | 0.04 Other | | 0.1887 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 510954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510954 -379.93766 -379.93766 26.111102 -437.90922 68.291774 447.95075 -379.93766 0 511000 -379.93895 -379.93895 14.639135 15.623143 -17.951491 46.245752 -379.93895 0 511100 -379.93897 -379.93897 1.0452395 1.3501992 1.626183 0.15933629 -379.93897 0 511200 -379.93897 -379.93897 0.9171224 1.3498691 0.3816719 1.0198262 -379.93897 0 511300 -379.93897 -379.93897 0.44922419 0.7548583 0.11785699 0.47495727 -379.93897 0 511400 -379.93897 -379.93897 -0.1039038 -0.070457898 -0.1434968 -0.097756716 -379.93897 0 511500 -379.93897 -379.93897 -0.012267692 -0.033176352 -0.077739433 0.07411271 -379.93897 0 511600 -379.93897 -379.93897 -0.0030270131 -0.021064127 -0.0071152369 0.019098325 -379.93897 0 511606 -379.93897 -379.93897 -0.0041364017 -0.018493215 -0.0065362564 0.012620266 -379.93897 0 Loop time of 1.42158 on 1 procs for 652 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 = -379.937663686 -379.938974849 -379.938974849 Force two-norm initial, final = 0.564349 2.16711e-05 Force max component initial, final = 0.391342 1.61618e-05 Final line search alpha, max atom move = 1 1.61618e-05 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2637 | 1.2637 | 1.2637 | 0.0 | 88.89 Neigh | 0.017946 | 0.017946 | 0.017946 | 0.0 | 1.26 Comm | 0.028003 | 0.028003 | 0.028003 | 0.0 | 1.97 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.05 Other | | 0.1111 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 511606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511606 -379.82419 -379.82419 72.220225 -326.11123 61.486329 481.28557 -379.82419 0 511700 -379.82585 -379.82585 -0.349412 -2.389201 0.24397467 1.0969903 -379.82585 0 511800 -379.82585 -379.82585 -1.3649273 -0.53618133 -1.6526397 -1.905961 -379.82585 0 511900 -379.82585 -379.82585 -0.28500912 -0.62683997 0.045110468 -0.27329786 -379.82585 0 512000 -379.82585 -379.82585 0.059322962 0.0086695905 -0.03305464 0.20235394 -379.82585 0 512100 -379.82585 -379.82585 0.031501664 0.030282906 0.14150356 -0.077281476 -379.82585 0 512200 -379.82585 -379.82585 0.02836127 -0.0265857 0.049670278 0.061999232 -379.82585 0 512300 -379.82585 -379.82585 0.065680038 0.069667955 0.032940363 0.094431796 -379.82585 0 512400 -379.82585 -379.82585 8.0091816e-05 -0.00085654759 -0.00074060852 0.0018374316 -379.82585 0 512500 -379.82585 -379.82585 1.1198967e-05 1.7941335e-05 -4.0172806e-07 1.6057295e-05 -379.82585 0 512600 -379.82585 -379.82585 2.3269081e-08 -8.8758255e-08 4.341899e-07 -2.756244e-07 -379.82585 0 512601 -379.82585 -379.82585 6.8147496e-08 -1.2083869e-06 3.6269744e-07 1.0501319e-06 -379.82585 0 Loop time of 2.90033 on 1 procs for 995 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.824186756 -379.825848094 -379.825848094 Force two-norm initial, final = 0.529588 1.43953e-09 Force max component initial, final = 0.420485 1.05607e-09 Final line search alpha, max atom move = 1 1.05607e-09 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6381 | 2.6381 | 2.6381 | 0.0 | 90.96 Neigh | 0.038808 | 0.038808 | 0.038808 | 0.0 | 1.34 Comm | 0.042718 | 0.042718 | 0.042718 | 0.0 | 1.47 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.01 Modify | 0.0012305 | 0.0012305 | 0.0012305 | 0.0 | 0.04 Other | | 0.1793 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 512601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512601 -379.72067 -379.72067 109.66327 -192.3221 43.628522 477.68338 -379.72067 0 512700 -379.72236 -379.72236 -4.6474142 -1.5336491 -2.6308313 -9.7777621 -379.72236 0 512800 -379.72237 -379.72237 1.3794376 1.7249302 8.7329393 -6.3195568 -379.72237 0 512900 -379.72237 -379.72237 0.12442222 0.24936309 2.4396836 -2.31578 -379.72237 0 513000 -379.72237 -379.72237 0.38383919 0.46200529 -0.17927147 0.86878375 -379.72237 0 513100 -379.72237 -379.72237 0.087764103 0.21387326 -0.029914659 0.079333709 -379.72237 0 513200 -379.72237 -379.72237 0.10445754 0.017301566 0.13616704 0.15990403 -379.72237 0 513300 -379.72237 -379.72237 0.015372413 0.036410211 -0.055126609 0.064833638 -379.72237 0 513400 -379.72237 -379.72237 -0.00018276368 0.00018051006 -0.00044432023 -0.00028448088 -379.72237 0 513500 -379.72237 -379.72237 -4.5863649e-08 6.3819521e-08 -9.7660319e-08 -1.0375015e-07 -379.72237 0 513592 -379.72237 -379.72237 2.8488891e-09 1.3364038e-09 7.1228537e-10 6.4979782e-09 -379.72237 0 Loop time of 1.82901 on 1 procs for 991 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 = -379.720671555 -379.72237063 -379.72237063 Force two-norm initial, final = 0.472196 7.30051e-12 Force max component initial, final = 0.417382 5.67728e-12 Final line search alpha, max atom move = 1 5.67728e-12 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6218 | 1.6218 | 1.6218 | 0.0 | 88.67 Neigh | 0.031405 | 0.031405 | 0.031405 | 0.0 | 1.72 Comm | 0.039922 | 0.039922 | 0.039922 | 0.0 | 2.18 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.01 Modify | 0.0011029 | 0.0011029 | 0.0011029 | 0.0 | 0.06 Other | | 0.1345 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 513592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513592 -379.6353 -379.6353 100.95722 -163.79421 36.99596 429.6699 -379.6353 0 513600 -379.63624 -379.63624 38.956207 26.953951 25.652159 64.262512 -379.63624 0 513700 -379.63662 -379.63662 -2.6927267 -6.9608888 2.8109397 -3.9282309 -379.63662 0 513800 -379.63662 -379.63662 -1.0190255 -0.72055581 -1.3456311 -0.99088952 -379.63662 0 513900 -379.63662 -379.63662 -0.13951153 -0.064120114 -0.17030593 -0.18410854 -379.63662 0 514000 -379.63662 -379.63662 -0.00046183476 -0.0056129236 0.0040525172 0.00017490213 -379.63662 0 514100 -379.63662 -379.63662 -2.9364933e-05 -2.434652e-05 -3.2568583e-05 -3.1179694e-05 -379.63662 0 514200 -379.63662 -379.63662 -5.5242064e-06 -6.3631977e-06 -5.4624929e-06 -4.7469287e-06 -379.63662 0 514300 -379.63662 -379.63662 -8.2095783e-09 -1.1868104e-08 4.3570167e-09 -1.7117647e-08 -379.63662 0 514400 -379.63662 -379.63662 7.8921011e-09 6.1823193e-09 7.6537516e-09 9.8402325e-09 -379.63662 0 514403 -379.63662 -379.63662 3.951464e-09 3.7453065e-09 6.557396e-09 1.5516894e-09 -379.63662 0 Loop time of 1.87221 on 1 procs for 811 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 = -379.635299905 -379.63661958 -379.63661958 Force two-norm initial, final = 0.419599 7.145e-12 Force max component initial, final = 0.375489 5.73128e-12 Final line search alpha, max atom move = 1 5.73128e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6491 | 1.6491 | 1.6491 | 0.0 | 88.08 Neigh | 0.059952 | 0.059952 | 0.059952 | 0.0 | 3.20 Comm | 0.035233 | 0.035233 | 0.035233 | 0.0 | 1.88 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.0010204 | 0.0010204 | 0.0010204 | 0.0 | 0.05 Other | | 0.1267 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 514403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514403 -379.57039 -379.57039 22.263172 -300.22377 37.474312 329.53897 -379.57039 0 514500 -379.57105 -379.57105 6.832607 0.4223041 8.8388914 11.236626 -379.57105 0 514600 -379.57107 -379.57107 1.0781863 1.2264069 0.99078499 1.0173671 -379.57107 0 514700 -379.57107 -379.57107 0.10008971 0.037864297 0.1425707 0.11983412 -379.57107 0 514800 -379.57107 -379.57107 2.0033079e-05 -0.00047943233 -0.00034867066 0.00088820223 -379.57107 0 514900 -379.57107 -379.57107 -7.9534092e-08 -7.2639583e-08 -7.7623823e-08 -8.8338869e-08 -379.57107 0 514948 -379.57107 -379.57107 -5.7038782e-10 -4.3868702e-09 -6.2207534e-09 8.8964601e-09 -379.57107 0 Loop time of 1.21534 on 1 procs for 545 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 = -379.570387639 -379.571068665 -379.571068665 Force two-norm initial, final = 0.398416 1.39384e-11 Force max component initial, final = 0.288031 7.77497e-12 Final line search alpha, max atom move = 1 7.77497e-12 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0523 | 1.0523 | 1.0523 | 0.0 | 86.59 Neigh | 0.064576 | 0.064576 | 0.064576 | 0.0 | 5.31 Comm | 0.026511 | 0.026511 | 0.026511 | 0.0 | 2.18 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.05 Other | | 0.07114 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 514948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514948 -379.52604 -379.52604 3.7195528 -286.26942 37.369317 260.05876 -379.52604 0 515000 -379.52636 -379.52636 -3.6799433 1.4689839 -20.376692 7.8678785 -379.52636 0 515100 -379.52637 -379.52637 0.90770741 2.3584974 0.70791343 -0.34328858 -379.52637 0 515200 -379.52637 -379.52637 0.79571756 -1.1019605 1.3407289 2.1483842 -379.52637 0 515300 -379.52637 -379.52637 0.090647594 0.15035384 0.23837225 -0.11678331 -379.52637 0 515400 -379.52637 -379.52637 -0.00077370201 -0.00027510574 -0.00078123303 -0.0012647673 -379.52637 0 515500 -379.52637 -379.52637 -0.00018491021 -4.1904527e-05 -0.00041641033 -9.6415783e-05 -379.52637 0 515600 -379.52637 -379.52637 5.3352135e-07 1.3066281e-06 -2.4321926e-06 2.7261285e-06 -379.52637 0 515607 -379.52637 -379.52637 -8.7928696e-06 -6.0956794e-06 -1.0514101e-05 -9.7688283e-06 -379.52637 0 Loop time of 1.6238 on 1 procs for 659 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 = -379.526036938 -379.526368316 -379.526368316 Force two-norm initial, final = 0.342675 1.36473e-08 Force max component initial, final = 0.250233 9.19058e-09 Final line search alpha, max atom move = 1 9.19058e-09 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4403 | 1.4403 | 1.4403 | 0.0 | 88.70 Neigh | 0.049088 | 0.049088 | 0.049088 | 0.0 | 3.02 Comm | 0.030246 | 0.030246 | 0.030246 | 0.0 | 1.86 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.01 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.05 Other | | 0.1031 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 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 : 515607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515607 -379.505 -379.505 47.075552 -107.55083 30.492242 218.28525 -379.505 0 515700 -379.50516 -379.50516 0.94530365 0.75500927 4.0220098 -1.9411081 -379.50516 0 515800 -379.50516 -379.50516 -1.1591858 -2.1847232 -0.70923902 -0.58359502 -379.50516 0 515900 -379.50516 -379.50516 -0.0053821926 0.22351292 -0.22257745 -0.017082042 -379.50516 0 516000 -379.50516 -379.50516 -0.00016867142 0.00034193072 0.00036058833 -0.0012085333 -379.50516 0 516100 -379.50516 -379.50516 -9.447694e-05 -0.0005429771 0.00018803656 7.1509717e-05 -379.50516 0 516200 -379.50516 -379.50516 5.2818657e-06 5.5275338e-06 4.2697364e-06 6.0483268e-06 -379.50516 0 516300 -379.50516 -379.50516 -6.0930262e-09 -8.3789021e-09 -2.3236854e-09 -7.576491e-09 -379.50516 0 516311 -379.50516 -379.50516 1.3602473e-09 8.9767858e-09 -1.0193705e-09 -3.8766735e-09 -379.50516 0 Loop time of 1.64753 on 1 procs for 704 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 = -379.50500262 -379.505164608 -379.505164608 Force two-norm initial, final = 0.216029 1.01858e-11 Force max component initial, final = 0.190818 7.84837e-12 Final line search alpha, max atom move = 1 7.84837e-12 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4662 | 1.4662 | 1.4662 | 0.0 | 89.00 Neigh | 0.039626 | 0.039626 | 0.039626 | 0.0 | 2.41 Comm | 0.031538 | 0.031538 | 0.031538 | 0.0 | 1.91 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00086546 | 0.00086546 | 0.00086546 | 0.0 | 0.05 Other | | 0.1091 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 516311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516311 -379.50935 -379.50935 93.685274 102.77181 18.683892 159.60012 -379.50935 0 516400 -379.50941 -379.50941 2.2524636 -2.5935571 5.1444521 4.2064959 -379.50941 0 516500 -379.50941 -379.50941 1.9526161 2.4395717 2.03838 1.3798966 -379.50941 0 516600 -379.50941 -379.50941 -0.11385027 0.34412804 -0.30172812 -0.38395073 -379.50941 0 516700 -379.50941 -379.50941 -0.0028228932 -0.0012109266 -0.062072352 0.054814599 -379.50941 0 516800 -379.50941 -379.50941 0.0068488297 0.012983388 0.0068708613 0.00069224018 -379.50941 0 516900 -379.50941 -379.50941 4.8075292e-05 -1.0870206e-05 0.00013944426 1.5651819e-05 -379.50941 0 517000 -379.50941 -379.50941 5.3408799e-07 1.0165172e-06 5.8823827e-07 -2.4915445e-09 -379.50941 0 517096 -379.50941 -379.50941 -6.1278102e-10 1.4601559e-08 -4.2392051e-09 -1.2200697e-08 -379.50941 0 Loop time of 1.72554 on 1 procs for 785 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 = -379.509350504 -379.509410792 -379.509410792 Force two-norm initial, final = 0.167511 2.46135e-11 Force max component initial, final = 0.139528 1.27657e-11 Final line search alpha, max atom move = 1 1.27657e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5492 | 1.5492 | 1.5492 | 0.0 | 89.78 Neigh | 0.017675 | 0.017675 | 0.017675 | 0.0 | 1.02 Comm | 0.034283 | 0.034283 | 0.034283 | 0.0 | 1.99 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.01 Modify | 0.00097418 | 0.00097418 | 0.00097418 | 0.0 | 0.06 Other | | 0.1232 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 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 : 517096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517096 -379.53874 -379.53874 104.54906 255.23277 9.2616037 49.152799 -379.53874 0 517100 -379.53876 -379.53876 -30.059826 20.020712 -2.0121917 -108.188 -379.53876 0 517200 -379.53881 -379.53881 1.1078308 1.7203893 0.19124333 1.4118597 -379.53881 0 517300 -379.53881 -379.53881 -0.64950187 -0.61305126 -0.68768421 -0.64777015 -379.53881 0 517400 -379.53881 -379.53881 0.57053395 0.49908661 0.56693529 0.64557994 -379.53881 0 517500 -379.53881 -379.53881 -0.0098711402 0.037427502 -0.046329674 -0.020711249 -379.53881 0 517556 -379.53881 -379.53881 0.0043481594 0.0038322909 0.0042930881 0.0049190992 -379.53881 0 Loop time of 1.21049 on 1 procs for 460 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.538743296 -379.538813788 -379.538813788 Force two-norm initial, final = 0.229223 7.83602e-06 Force max component initial, final = 0.223153 4.30112e-06 Final line search alpha, max atom move = 1 4.30112e-06 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0892 | 1.0892 | 1.0892 | 0.0 | 89.98 Neigh | 0.011675 | 0.011675 | 0.011675 | 0.0 | 0.96 Comm | 0.020757 | 0.020757 | 0.020757 | 0.0 | 1.71 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.01 Modify | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.05 Other | | 0.08809 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 517556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517556 -379.5918 -379.5918 32.256761 238.62927 0.4095992 -142.26859 -379.5918 0 517600 -379.59224 -379.59224 -25.110806 1.9880099 -56.889205 -20.431221 -379.59224 0 517700 -379.59227 -379.59227 0.44006808 -0.33653025 0.17308952 1.483645 -379.59227 0 517800 -379.59227 -379.59227 -0.12917651 0.0077474137 -0.07150169 -0.32377525 -379.59227 0 517900 -379.59227 -379.59227 -0.0057925953 -0.0035984112 -0.016119991 0.0023406161 -379.59227 0 518000 -379.59227 -379.59227 -2.6554691e-07 1.2127817e-05 -9.3465211e-06 -3.5779366e-06 -379.59227 0 518059 -379.59227 -379.59227 4.3566447e-07 2.7977653e-07 6.3291711e-07 3.9429976e-07 -379.59227 0 Loop time of 1.23275 on 1 procs for 503 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 = -379.591795664 -379.592266711 -379.592266711 Force two-norm initial, final = 0.251619 6.97525e-10 Force max component initial, final = 0.208647 5.53374e-10 Final line search alpha, max atom move = 1 5.53374e-10 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0727 | 1.0727 | 1.0727 | 0.0 | 87.02 Neigh | 0.028969 | 0.028969 | 0.028969 | 0.0 | 2.35 Comm | 0.038232 | 0.038232 | 0.038232 | 0.0 | 3.10 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.05 Other | | 0.09206 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 518059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518059 -379.66925 -379.66925 -109.4174 74.368725 -17.206065 -385.41485 -379.66925 0 518100 -379.67074 -379.67074 -21.634584 -30.843978 41.342506 -75.402281 -379.67074 0 518200 -379.67084 -379.67084 -19.157884 -17.588184 -13.726123 -26.159345 -379.67084 0 518300 -379.67086 -379.67086 5.3193501 4.310845 4.2262257 7.4209797 -379.67086 0 518400 -379.67086 -379.67086 -3.3683743 -3.2678394 -3.4484647 -3.3888188 -379.67086 0 518500 -379.67086 -379.67086 0.85929621 0.98133124 -0.25629623 1.8528536 -379.67086 0 518600 -379.67086 -379.67086 0.0015838275 0.0074789607 -0.01027979 0.007552312 -379.67086 0 518700 -379.67086 -379.67086 -2.7154545e-06 1.2484981e-05 2.8556596e-05 -4.9187941e-05 -379.67086 0 518800 -379.67086 -379.67086 3.1453695e-05 -1.2326827e-05 9.1094423e-05 1.5593489e-05 -379.67086 0 518900 -379.67086 -379.67086 -1.7321335e-09 -7.9973735e-09 4.5293243e-09 -1.7283513e-09 -379.67086 0 518977 -379.67086 -379.67086 -1.6070857e-09 -1.6230853e-08 1.2014185e-08 -6.04589e-10 -379.67086 0 Loop time of 3.05492 on 1 procs for 918 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 = -379.669253462 -379.670858575 -379.670858575 Force two-norm initial, final = 0.362168 1.84583e-11 Force max component initial, final = 0.336965 1.41865e-11 Final line search alpha, max atom move = 1 1.41865e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5828 | 2.5828 | 2.5828 | 0.0 | 84.55 Neigh | 0.17974 | 0.17974 | 0.17974 | 0.0 | 5.88 Comm | 0.050599 | 0.050599 | 0.050599 | 0.0 | 1.66 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.01 Modify | 0.0012558 | 0.0012558 | 0.0012558 | 0.0 | 0.04 Other | | 0.2403 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 Neighbor list builds = 196 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 518977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518977 -379.77118 -379.77118 -160.16099 96.796875 -43.816485 -533.46335 -379.77118 0 519000 -379.77336 -379.77336 23.898607 24.434175 26.163163 21.098484 -379.77336 0 519100 -379.77363 -379.77363 -1.0145544 1.1338568 5.0277848 -9.2053049 -379.77363 0 519200 -379.77363 -379.77363 0.0253271 0.0044841828 0.11909743 -0.047600308 -379.77363 0 519300 -379.77363 -379.77363 -0.001824756 -0.0021046885 -0.0011599372 -0.0022096422 -379.77363 0 519400 -379.77363 -379.77363 2.08819e-05 1.4475101e-05 1.062904e-05 3.7541558e-05 -379.77363 0 519500 -379.77363 -379.77363 1.8178727e-09 -2.6492331e-07 3.3018281e-07 -5.9805876e-08 -379.77363 0 519600 -379.77363 -379.77363 -2.1753596e-09 -1.2201766e-08 5.2217219e-09 4.5396513e-10 -379.77363 0 519603 -379.77363 -379.77363 1.37926e-09 2.4878572e-09 4.9981448e-10 1.1501083e-09 -379.77363 0 Loop time of 1.6938 on 1 procs for 626 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 = -379.771176339 -379.773628066 -379.773628066 Force two-norm initial, final = 0.496938 6.0581e-12 Force max component initial, final = 0.466284 2.17374e-12 Final line search alpha, max atom move = 1 2.17374e-12 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4794 | 1.4794 | 1.4794 | 0.0 | 87.34 Neigh | 0.041594 | 0.041594 | 0.041594 | 0.0 | 2.46 Comm | 0.028733 | 0.028733 | 0.028733 | 0.0 | 1.70 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.05 Other | | 0.1431 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 519603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519603 -379.89011 -379.89011 -107.34143 283.91579 -60.708961 -545.23112 -379.89011 0 519700 -379.89238 -379.89238 5.5377301 6.1684475 -1.2590495 11.703792 -379.89238 0 519800 -379.8924 -379.8924 -3.0926404 -5.2086441 0.054193637 -4.1234709 -379.8924 0 519900 -379.8924 -379.8924 -0.95601383 -2.2737399 -1.3445292 0.75022762 -379.8924 0 520000 -379.8924 -379.8924 -0.0099915283 -0.0041210501 -0.0061340426 -0.019719492 -379.8924 0 520100 -379.8924 -379.8924 -0.00075438392 -0.00064526517 -0.00077179932 -0.00084608727 -379.8924 0 520194 -379.8924 -379.8924 -6.0127112e-08 5.8538598e-08 -3.0034482e-07 6.1424884e-08 -379.8924 0 Loop time of 1.21117 on 1 procs for 591 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.890114622 -379.892399758 -379.892399758 Force two-norm initial, final = 0.559202 1.5208e-09 Force max component initial, final = 0.47643 3.33276e-10 Final line search alpha, max atom move = 1 3.33276e-10 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0423 | 1.0423 | 1.0423 | 0.0 | 86.06 Neigh | 0.057259 | 0.057259 | 0.057259 | 0.0 | 4.73 Comm | 0.028842 | 0.028842 | 0.028842 | 0.0 | 2.38 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.06 Other | | 0.08187 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 520194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520194 -380.01325 -380.01325 -16.415302 464.11785 -56.049849 -457.31391 -380.01325 0 520200 -380.01431 -380.01431 -171.76694 -48.715565 -84.193204 -382.39205 -380.01431 0 520300 -380.01478 -380.01478 0.21566449 -3.592006 0.34174622 3.8972533 -380.01478 0 520400 -380.01479 -380.01479 -1.2133852 4.3480518 3.3251671 -11.313375 -380.01479 0 520500 -380.01479 -380.01479 -0.77236887 -2.791777 -1.925426 2.4000963 -380.01479 0 520600 -380.01479 -380.01479 0.27881247 2.8495109 -0.82188718 -1.1911864 -380.01479 0 520700 -380.01479 -380.01479 -1.280515 -1.4423592 -0.35368649 -2.0454994 -380.01479 0 520800 -380.01479 -380.01479 0.84661837 1.0029842 0.60097026 0.93590062 -380.01479 0 520900 -380.01479 -380.01479 0.16753198 0.18464761 0.16176083 0.15618751 -380.01479 0 521000 -380.01479 -380.01479 -0.00030345465 -0.01494301 0.012627206 0.0014054403 -380.01479 0 521100 -380.01479 -380.01479 -0.009231883 -0.015181021 -0.0034514738 -0.0090631542 -380.01479 0 521200 -380.01479 -380.01479 -2.0236903e-05 2.8788101e-05 -7.2690722e-05 -1.6808087e-05 -380.01479 0 521300 -380.01479 -380.01479 3.5691709e-07 3.8632554e-05 -3.4172841e-05 -3.3889619e-06 -380.01479 0 521400 -380.01479 -380.01479 -8.191107e-09 7.3565974e-09 -4.5118816e-09 -2.7418037e-08 -380.01479 0 521489 -380.01479 -380.01479 2.688272e-09 1.0238189e-09 2.3574846e-09 4.6835125e-09 -380.01479 0 Loop time of 4.91953 on 1 procs for 1295 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 = -380.013254155 -380.014794161 -380.014794161 Force two-norm initial, final = 0.584855 5.92997e-12 Force max component initial, final = 0.405469 4.09254e-12 Final line search alpha, max atom move = 1 4.09254e-12 Iterations, force evaluations = 1295 2590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3649 | 4.3649 | 4.3649 | 0.0 | 88.73 Neigh | 0.1307 | 0.1307 | 0.1307 | 0.0 | 2.66 Comm | 0.13646 | 0.13646 | 0.13646 | 0.0 | 2.77 Output | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 0.01 Modify | 0.0015147 | 0.0015147 | 0.0015147 | 0.0 | 0.03 Other | | 0.2857 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 521489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521489 -380.12862 -380.12862 30.576988 480.0505 -56.891084 -331.42846 -380.12862 0 521500 -380.1293 -380.1293 -6.5874746 -15.545674 -17.466529 13.249779 -380.1293 0 521600 -380.12941 -380.12941 -2.7889636 0.70340655 -6.0621301 -3.0081673 -380.12941 0 521700 -380.12942 -380.12942 1.1348536 -1.5879148 0.75895796 4.2335176 -380.12942 0 521800 -380.12942 -380.12942 -0.52786863 -1.4951752 -1.4697691 1.3813384 -380.12942 0 521900 -380.12942 -380.12942 -0.60108509 -0.17183118 -0.58830074 -1.0431234 -380.12942 0 522000 -380.12942 -380.12942 -0.05518567 -0.22935624 -0.00018419834 0.063983423 -380.12942 0 522100 -380.12942 -380.12942 -0.024019818 -0.092806903 0.0030189716 0.017728476 -380.12942 0 522200 -380.12942 -380.12942 0.0024003373 -0.0047903193 0.0023782091 0.0096131222 -380.12942 0 522300 -380.12942 -380.12942 -1.003777e-05 -3.20222e-05 -1.3918092e-05 1.5826982e-05 -380.12942 0 522400 -380.12942 -380.12942 1.5647507e-07 9.8538197e-07 1.49418e-06 -2.0101368e-06 -380.12942 0 522457 -380.12942 -380.12942 -7.2482591e-09 -3.8852266e-09 -1.3737339e-08 -4.1222116e-09 -380.12942 0 Loop time of 2.49854 on 1 procs for 968 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 = -380.128615287 -380.129419302 -380.129419302 Force two-norm initial, final = 0.520291 1.67998e-11 Force max component initial, final = 0.419352 1.20019e-11 Final line search alpha, max atom move = 1 1.20019e-11 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2537 | 2.2537 | 2.2537 | 0.0 | 90.20 Neigh | 0.069837 | 0.069837 | 0.069837 | 0.0 | 2.80 Comm | 0.043233 | 0.043233 | 0.043233 | 0.0 | 1.73 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.01 Modify | 0.0011618 | 0.0011618 | 0.0011618 | 0.0 | 0.05 Other | | 0.1303 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 Neighbor list builds = 52 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 : 522457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522457 -380.22889 -380.22889 41.674277 391.38901 -50.926219 -215.43996 -380.22889 0 522500 -380.2292 -380.2292 0.45459401 1.8021778 -0.79172715 0.35333141 -380.2292 0 522600 -380.22921 -380.22921 -0.40428595 -0.3208434 1.1012534 -1.9932678 -380.22921 0 522700 -380.22921 -380.22921 0.073456621 0.57483892 -0.60063355 0.24616449 -380.22921 0 522800 -380.22921 -380.22921 -0.058855342 -0.058653711 -0.085002052 -0.032910264 -380.22921 0 522844 -380.22921 -380.22921 0.066938205 0.068022821 0.050973882 0.081817912 -380.22921 0 Loop time of 0.755084 on 1 procs for 387 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 = -380.228888669 -380.229213354 -380.229213354 Force two-norm initial, final = 0.396868 0.000103333 Force max component initial, final = 0.341895 7.14824e-05 Final line search alpha, max atom move = 1 7.14824e-05 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65672 | 0.65672 | 0.65672 | 0.0 | 86.97 Neigh | 0.030987 | 0.030987 | 0.030987 | 0.0 | 4.10 Comm | 0.016605 | 0.016605 | 0.016605 | 0.0 | 2.20 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.07 Other | | 0.05019 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 522844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522844 -380.31089 -380.31089 38.103843 310.83368 -12.072754 -184.4494 -380.31089 0 522900 -380.31106 -380.31106 -1.5513402 -7.3970285 4.8633384 -2.1203305 -380.31106 0 523000 -380.31107 -380.31107 0.025770589 -0.56865512 2.3322155 -1.6862486 -380.31107 0 523100 -380.31107 -380.31107 0.00016598146 -0.0017388659 0.00072455036 0.0015122599 -380.31107 0 523200 -380.31107 -380.31107 -0.00020346512 -0.001926384 0.001769095 -0.00045310638 -380.31107 0 523233 -380.31107 -380.31107 0.00012824927 -0.0012448808 0.0019502608 -0.00032063216 -380.31107 0 Loop time of 1.54154 on 1 procs for 389 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 = -380.310891139 -380.311065889 -380.311065889 Force two-norm initial, final = 0.317839 2.04859e-06 Force max component initial, final = 0.271529 1.70379e-06 Final line search alpha, max atom move = 1 1.70379e-06 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3797 | 1.3797 | 1.3797 | 0.0 | 89.50 Neigh | 0.033829 | 0.033829 | 0.033829 | 0.0 | 2.19 Comm | 0.037852 | 0.037852 | 0.037852 | 0.0 | 2.46 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.013194 | 0.013194 | 0.013194 | 0.0 | 0.86 Other | | 0.0769 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 523233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523233 -380.37437 -380.37437 12.113263 207.25248 40.983818 -211.89651 -380.37437 0 523300 -380.37453 -380.37453 -5.4207906 -13.776661 -1.2104099 -1.275301 -380.37453 0 523400 -380.37454 -380.37454 0.45303454 -0.8129882 -0.50989177 2.6819836 -380.37454 0 523500 -380.37454 -380.37454 -0.41802962 0.04817283 -0.07139442 -1.2308673 -380.37454 0 523600 -380.37454 -380.37454 0.18611472 0.28254462 -0.65587931 0.93167886 -380.37454 0 523700 -380.37454 -380.37454 0.00442958 0.0383236 0.033087426 -0.058122286 -380.37454 0 523800 -380.37454 -380.37454 1.3219983e-06 8.30748e-06 1.3395011e-05 -1.7736496e-05 -380.37454 0 523900 -380.37454 -380.37454 1.1241503e-07 -2.1334211e-07 3.0072896e-07 2.4985823e-07 -380.37454 0 523923 -380.37454 -380.37454 -1.940795e-08 1.4152961e-07 -1.6450472e-07 -3.5248739e-08 -380.37454 0 Loop time of 1.94112 on 1 procs for 690 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 = -380.374365953 -380.374536437 -380.374536437 Force two-norm initial, final = 0.263185 2.08802e-10 Force max component initial, final = 0.185103 1.43704e-10 Final line search alpha, max atom move = 1 1.43704e-10 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6882 | 1.6882 | 1.6882 | 0.0 | 86.97 Neigh | 0.076256 | 0.076256 | 0.076256 | 0.0 | 3.93 Comm | 0.060499 | 0.060499 | 0.060499 | 0.0 | 3.12 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.00094271 | 0.00094271 | 0.00094271 | 0.0 | 0.05 Other | | 0.115 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 523923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523923 -380.41959 -380.41959 -11.662546 82.240291 98.890438 -216.11837 -380.41959 0 524000 -380.41976 -380.41976 -3.5376157 -23.768108 -0.41880895 13.574069 -380.41976 0 524100 -380.41976 -380.41976 0.10171351 0.3884642 -0.31840837 0.23508471 -380.41976 0 524195 -380.41976 -380.41976 -0.15078209 -0.13873523 -0.14534806 -0.16826298 -380.41976 0 Loop time of 0.94588 on 1 procs for 272 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 = -380.419594322 -380.419764622 -380.419764622 Force two-norm initial, final = 0.221819 0.000229347 Force max component initial, final = 0.188789 0.000147002 Final line search alpha, max atom move = 1 0.000147002 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80566 | 0.80566 | 0.80566 | 0.0 | 85.18 Neigh | 0.078339 | 0.078339 | 0.078339 | 0.0 | 8.28 Comm | 0.014176 | 0.014176 | 0.014176 | 0.0 | 1.50 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.04 Other | | 0.04732 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 524195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524195 -380.44604 -380.44604 -16.081885 -37.448849 158.0563 -168.85311 -380.44604 0 524200 -380.44609 -380.44609 -23.113876 -169.36777 77.413097 22.613043 -380.44609 0 524300 -380.44616 -380.44616 -0.16475331 -0.63320805 -0.64781035 0.78675845 -380.44616 0 524400 -380.44616 -380.44616 -0.09092605 -0.16342387 -0.067958021 -0.041396263 -380.44616 0 524500 -380.44616 -380.44616 -0.0026708167 -0.0013678158 -0.00096771013 -0.0056769241 -380.44616 0 524600 -380.44616 -380.44616 -0.00089286841 -0.00041887793 -0.0012380485 -0.0010216788 -380.44616 0 524700 -380.44616 -380.44616 2.778353e-07 3.1482983e-07 2.4247769e-07 2.7619839e-07 -380.44616 0 524800 -380.44616 -380.44616 6.1952844e-08 6.0440672e-08 2.2480425e-08 1.0293743e-07 -380.44616 0 524857 -380.44616 -380.44616 1.3961486e-09 -1.5690843e-09 2.7614861e-09 2.9960441e-09 -380.44616 0 Loop time of 2.00153 on 1 procs for 662 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 = -380.446043305 -380.44616272 -380.44616272 Force two-norm initial, final = 0.206351 4.11111e-12 Force max component initial, final = 0.147495 2.61731e-12 Final line search alpha, max atom move = 1 2.61731e-12 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7321 | 1.7321 | 1.7321 | 0.0 | 86.54 Neigh | 0.027911 | 0.027911 | 0.027911 | 0.0 | 1.39 Comm | 0.062055 | 0.062055 | 0.062055 | 0.0 | 3.10 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.04 Other | | 0.1785 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35990 ave 35990 max 35990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35990 Ave neighs/atom = 310.259 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 : 524857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524857 -380.45255 -380.45255 -7.2597342 -148.52552 214.17237 -87.42605 -380.45255 0 524900 -380.45261 -380.45261 -0.76655485 -8.1738111 8.6091302 -2.7349837 -380.45261 0 525000 -380.45262 -380.45262 -0.054007467 1.7810863 -3.3825198 1.4394111 -380.45262 0 525100 -380.45262 -380.45262 0.12335686 0.11217661 0.022832362 0.23506161 -380.45262 0 525200 -380.45262 -380.45262 -0.003219736 -0.0030905159 -0.0056310186 -0.00093767334 -380.45262 0 525300 -380.45262 -380.45262 7.4275193e-06 -1.2534754e-05 2.9769999e-05 5.0473128e-06 -380.45262 0 525391 -380.45262 -380.45262 -4.2251988e-09 -8.2129113e-09 -6.8935855e-09 2.4309005e-09 -380.45262 0 Loop time of 1.24535 on 1 procs for 534 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 = -380.452552143 -380.452616662 -380.452616662 Force two-norm initial, final = 0.24082 1.0787e-11 Force max component initial, final = 0.187077 7.1746e-12 Final line search alpha, max atom move = 1 7.1746e-12 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1069 | 1.1069 | 1.1069 | 0.0 | 88.88 Neigh | 0.014352 | 0.014352 | 0.014352 | 0.0 | 1.15 Comm | 0.035691 | 0.035691 | 0.035691 | 0.0 | 2.87 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.05 Other | | 0.08764 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35978 ave 35978 max 35978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35978 Ave neighs/atom = 310.155 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 : 525391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525391 -380.43767 -380.43767 10.464878 -231.86125 253.09302 10.162864 -380.43767 0 525400 -380.43772 -380.43772 7.7177525 -0.45269341 8.2288532 15.377098 -380.43772 0 525500 -380.43772 -380.43772 -0.58867768 -0.35816668 -0.49852934 -0.90933703 -380.43772 0 525600 -380.43772 -380.43772 0.37863143 0.51648075 0.59709114 0.022322414 -380.43772 0 525700 -380.43772 -380.43772 -0.087030212 0.64548316 -0.22155161 -0.68502219 -380.43772 0 525800 -380.43772 -380.43772 0.10642152 0.065021003 0.13363443 0.12060911 -380.43772 0 525900 -380.43772 -380.43772 -0.066299783 -0.097514545 -0.078154064 -0.023230738 -380.43772 0 526000 -380.43772 -380.43772 -0.00027436671 -0.0014526209 0.00041340219 0.00021611861 -380.43772 0 526100 -380.43772 -380.43772 -3.1983172e-05 -0.0029370551 0.0047047491 -0.0018636434 -380.43772 0 526170 -380.43772 -380.43772 -9.5868501e-07 1.7395615e-06 1.3543866e-07 -4.7510551e-06 -380.43772 0 Loop time of 1.7809 on 1 procs for 779 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 = -380.437672817 -380.437722709 -380.437722709 Force two-norm initial, final = 0.300121 7.25652e-09 Force max component initial, final = 0.22107 4.14993e-09 Final line search alpha, max atom move = 1 4.14993e-09 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6066 | 1.6066 | 1.6066 | 0.0 | 90.21 Neigh | 0.0059183 | 0.0059183 | 0.0059183 | 0.0 | 0.33 Comm | 0.043497 | 0.043497 | 0.043497 | 0.0 | 2.44 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.0009284 | 0.0009284 | 0.0009284 | 0.0 | 0.05 Other | | 0.1238 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36002 ave 36002 max 36002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36002 Ave neighs/atom = 310.362 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 : 526170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526170 -380.4002 -380.4002 22.55084 -290.88971 253.32905 105.21318 -380.4002 0 526200 -380.40027 -380.40027 0.63222476 -4.772827 0.24868244 6.4208189 -380.40027 0 526300 -380.40028 -380.40028 -0.45704591 0.074735589 0.69218611 -2.1380594 -380.40028 0 526400 -380.40028 -380.40028 -1.6810275 -1.2544144 -1.7716925 -2.0169757 -380.40028 0 526500 -380.40028 -380.40028 0.13445497 -0.45796259 -0.36705645 1.228384 -380.40028 0 526600 -380.40028 -380.40028 0.077662725 0.087162006 0.040271657 0.10555451 -380.40028 0 526700 -380.40028 -380.40028 0.0010446327 -0.0049765757 0.00605835 0.0020521239 -380.40028 0 526800 -380.40028 -380.40028 -6.7104256e-06 0.00016227698 -0.00032577146 0.0001433632 -380.40028 0 526900 -380.40028 -380.40028 -4.3773962e-06 -4.3932809e-06 -4.2171605e-06 -4.5217472e-06 -380.40028 0 526978 -380.40028 -380.40028 1.2167672e-07 2.4535168e-07 1.764846e-08 1.0203003e-07 -380.40028 0 Loop time of 2.20975 on 1 procs for 808 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 = -380.400202174 -380.400277324 -380.400277324 Force two-norm initial, final = 0.349412 2.35941e-10 Force max component initial, final = 0.254085 2.14362e-10 Final line search alpha, max atom move = 1 2.14362e-10 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0247 | 2.0247 | 2.0247 | 0.0 | 91.63 Neigh | 0.010378 | 0.010378 | 0.010378 | 0.0 | 0.47 Comm | 0.048667 | 0.048667 | 0.048667 | 0.0 | 2.20 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.01 Modify | 0.00093436 | 0.00093436 | 0.00093436 | 0.0 | 0.04 Other | | 0.1249 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36002 ave 36002 max 36002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36002 Ave neighs/atom = 310.362 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 : 526978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526978 -380.3409 -380.3409 7.7148977 -365.13201 193.70827 194.56844 -380.3409 0 527000 -380.34103 -380.34103 -26.037885 -27.073116 -16.557198 -34.48334 -380.34103 0 527100 -380.34104 -380.34104 2.0133883 3.43999 2.6584507 -0.058275782 -380.34104 0 527200 -380.34104 -380.34104 -1.4252619 -2.7648949 -1.3216447 -0.189246 -380.34104 0 527300 -380.34104 -380.34104 -0.11765716 -0.2164289 -0.22389785 0.087355273 -380.34104 0 527400 -380.34104 -380.34104 0.013389763 0.020289695 0.016493275 0.0033863185 -380.34104 0 527500 -380.34104 -380.34104 0.0016973292 0.0035647013 0.00078895209 0.00073833431 -380.34104 0 527600 -380.34104 -380.34104 0.0013834621 0.0026616445 -0.0017102125 0.0031989544 -380.34104 0 527700 -380.34104 -380.34104 0.00037700963 0.00037111187 0.00038796193 0.00037195508 -380.34104 0 527800 -380.34104 -380.34104 5.6456619e-09 -7.042623e-09 1.9319627e-08 4.6599816e-09 -380.34104 0 527846 -380.34104 -380.34104 -1.6365452e-09 4.1227973e-10 -3.8660761e-09 -1.4558391e-09 -380.34104 0 Loop time of 1.86843 on 1 procs for 868 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 = -380.340901635 -380.341042326 -380.341042326 Force two-norm initial, final = 0.399666 4.29498e-12 Force max component initial, final = 0.318939 3.37642e-12 Final line search alpha, max atom move = 1 3.37642e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6467 | 1.6467 | 1.6467 | 0.0 | 88.13 Neigh | 0.021372 | 0.021372 | 0.021372 | 0.0 | 1.14 Comm | 0.051096 | 0.051096 | 0.051096 | 0.0 | 2.73 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.00096464 | 0.00096464 | 0.00096464 | 0.0 | 0.05 Other | | 0.1481 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35998 ave 35998 max 35998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35998 Ave neighs/atom = 310.328 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 : 527846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527846 -380.2639 -380.2639 -13.44446 -441.34393 98.996417 302.01413 -380.2639 0 527900 -380.26421 -380.26421 3.5569943 30.852507 -14.987798 -5.1937258 -380.26421 0 528000 -380.26422 -380.26422 -0.57598189 0.086387384 -0.53684327 -1.2774898 -380.26422 0 528100 -380.26422 -380.26422 -1.1240814 -2.0533344 -0.88036407 -0.43854578 -380.26422 0 528200 -380.26422 -380.26422 0.0016850286 0.00060452345 0.0023992171 0.0020513452 -380.26422 0 528300 -380.26422 -380.26422 0.0014848842 0.0020955907 0.0039572616 -0.0015981998 -380.26422 0 528305 -380.26422 -380.26422 -1.8945158e-05 0.00049976173 -0.00011610769 -0.00044048952 -380.26422 0 Loop time of 0.894524 on 1 procs for 459 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 = -380.263895745 -380.264221775 -380.264221775 Force two-norm initial, final = 0.477378 8.95632e-07 Force max component initial, final = 0.385511 4.36666e-07 Final line search alpha, max atom move = 1 4.36666e-07 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79551 | 0.79551 | 0.79551 | 0.0 | 88.93 Neigh | 0.028073 | 0.028073 | 0.028073 | 0.0 | 3.14 Comm | 0.018621 | 0.018621 | 0.018621 | 0.0 | 2.08 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.06 Other | | 0.05168 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35978 ave 35978 max 35978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35978 Ave neighs/atom = 310.155 Neighbor list builds = 41 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 : 528305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528305 -380.17567 -380.17567 -4.6000512 -465.66669 32.05851 419.80802 -380.17567 0 528400 -380.17638 -380.17638 -1.1698187 -1.0113692 -2.8377469 0.33966002 -380.17638 0 528500 -380.17638 -380.17638 -0.070841245 -0.26597747 0.10907927 -0.055625535 -380.17638 0 528600 -380.17638 -380.17638 -0.021468104 0.0411648 -0.012790953 -0.09277816 -380.17638 0 528700 -380.17638 -380.17638 -0.00019235756 -0.00032939466 -0.00032559025 7.7912235e-05 -380.17638 0 528800 -380.17638 -380.17638 -2.0253221e-08 4.3038713e-07 1.4202047e-08 -5.0534884e-07 -380.17638 0 528868 -380.17638 -380.17638 -6.0399626e-09 -1.2306393e-08 -3.4649981e-09 -2.3484971e-09 -380.17638 0 Loop time of 1.10704 on 1 procs for 563 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 = -380.17566911 -380.176377061 -380.176377061 Force two-norm initial, final = 0.554249 1.69845e-11 Force max component initial, final = 0.406753 1.07527e-11 Final line search alpha, max atom move = 1 1.07527e-11 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9768 | 0.9768 | 0.9768 | 0.0 | 88.24 Neigh | 0.027609 | 0.027609 | 0.027609 | 0.0 | 2.49 Comm | 0.022936 | 0.022936 | 0.022936 | 0.0 | 2.07 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.05 Other | | 0.07897 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35970 ave 35970 max 35970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35970 Ave neighs/atom = 310.086 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 : 528868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528868 -380.08503 -380.08503 54.431455 -342.89124 19.150304 487.0353 -380.08503 0 528900 -380.08605 -380.08605 -0.21110584 6.3592871 -2.8279731 -4.1646315 -380.08605 0 529000 -380.08609 -380.08609 0.42246331 1.2550193 0.19928767 -0.18691708 -380.08609 0 529100 -380.08609 -380.08609 0.013688529 0.035454633 0.0093198566 -0.0037089038 -380.08609 0 529200 -380.08609 -380.08609 0.014005958 0.0077716908 0.017471861 0.016774321 -380.08609 0 529300 -380.08609 -380.08609 -6.3290281e-05 -1.1701679e-05 -1.5493044e-05 -0.00016267612 -380.08609 0 529338 -380.08609 -380.08609 6.0253232e-06 -1.110661e-05 -4.5997275e-06 3.3782307e-05 -380.08609 0 Loop time of 1.04763 on 1 procs for 470 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 = -380.085028724 -380.086094466 -380.086094466 Force two-norm initial, final = 0.531363 1.30902e-07 Force max component initial, final = 0.42542 2.95028e-08 Final line search alpha, max atom move = 1 2.95028e-08 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88501 | 0.88501 | 0.88501 | 0.0 | 84.48 Neigh | 0.058512 | 0.058512 | 0.058512 | 0.0 | 5.59 Comm | 0.020459 | 0.020459 | 0.020459 | 0.0 | 1.95 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.05 Other | | 0.083 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 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 : 529338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529338 -380.00181 -380.00181 101.50259 -195.43253 32.249318 467.69098 -380.00181 0 529400 -380.0029 -380.0029 2.2387292 2.2227575 -2.1912316 6.6846619 -380.0029 0 529500 -380.00292 -380.00292 0.0083030783 0.56429521 -0.48842781 -0.050958166 -380.00292 0 529600 -380.00292 -380.00292 -0.041545219 0.14026503 0.024640193 -0.28954088 -380.00292 0 529700 -380.00292 -380.00292 -0.013394755 -0.023853342 -0.038054973 0.021724049 -380.00292 0 529800 -380.00292 -380.00292 -0.0062992106 -0.0052207406 -0.0034829534 -0.010193938 -380.00292 0 529900 -380.00292 -380.00292 -0.0004870562 -0.0019719608 0.0025193934 -0.0020086013 -380.00292 0 529969 -380.00292 -380.00292 0.0015873521 0.00051332801 0.0059114476 -0.0016627192 -380.00292 0 Loop time of 2.24531 on 1 procs for 631 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 = -380.001807851 -380.002915378 -380.002915378 Force two-norm initial, final = 0.457766 5.50172e-06 Force max component initial, final = 0.408544 5.16439e-06 Final line search alpha, max atom move = 1 5.16439e-06 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9957 | 1.9957 | 1.9957 | 0.0 | 88.88 Neigh | 0.082069 | 0.082069 | 0.082069 | 0.0 | 3.66 Comm | 0.044601 | 0.044601 | 0.044601 | 0.0 | 1.99 Output | 0.024062 | 0.024062 | 0.024062 | 0.0 | 1.07 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.04 Other | | 0.09804 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35943 ave 35943 max 35943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35943 Ave neighs/atom = 309.853 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 : 529969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529969 -379.93258 -379.93258 55.758816 -227.02627 39.812472 354.49025 -379.93258 0 530000 -379.93325 -379.93325 -8.8978799 -22.577376 -4.6137429 0.49747899 -379.93325 0 530100 -379.93328 -379.93328 2.2839496 3.5428102 1.3517546 1.9572842 -379.93328 0 530200 -379.93328 -379.93328 -0.33636071 -0.23133422 -0.72729088 -0.050457016 -379.93328 0 530300 -379.93328 -379.93328 -0.0034637301 -0.004405257 -0.004703973 -0.0012819603 -379.93328 0 530400 -379.93328 -379.93328 -8.1381892e-05 0.00066098503 -0.00067572642 -0.00022940429 -379.93328 0 530500 -379.93328 -379.93328 1.2802923e-06 1.3795636e-05 7.7040098e-06 -1.7658769e-05 -379.93328 0 530600 -379.93328 -379.93328 8.1565365e-08 -5.8937125e-06 2.6822679e-06 3.4561407e-06 -379.93328 0 530687 -379.93328 -379.93328 -9.8826223e-09 -2.3813943e-08 -1.0225896e-08 4.391972e-09 -379.93328 0 Loop time of 1.91967 on 1 procs for 718 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 = -379.932575588 -379.933281325 -379.933281325 Force two-norm initial, final = 0.380265 3.61497e-11 Force max component initial, final = 0.309688 2.0808e-11 Final line search alpha, max atom move = 1 2.0808e-11 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7161 | 1.7161 | 1.7161 | 0.0 | 89.39 Neigh | 0.029353 | 0.029353 | 0.029353 | 0.0 | 1.53 Comm | 0.034948 | 0.034948 | 0.034948 | 0.0 | 1.82 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00096655 | 0.00096655 | 0.00096655 | 0.0 | 0.05 Other | | 0.1381 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 530687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530687 -379.87912 -379.87912 -23.780064 -321.6661 33.492442 216.83347 -379.87912 0 530700 -379.87937 -379.87937 -8.2561206 1.5570682 -9.8849076 -16.440522 -379.87937 0 530800 -379.87941 -379.87941 -0.50118276 -0.35498002 -1.1953284 0.046760092 -379.87941 0 530900 -379.87941 -379.87941 -0.25552564 0.28441192 -0.86563807 -0.18535078 -379.87941 0 531000 -379.87941 -379.87941 -0.011897865 -0.028386351 -0.016027977 0.0087207326 -379.87941 0 531100 -379.87941 -379.87941 4.1809198e-07 4.0954414e-06 4.7293468e-07 -3.3141001e-06 -379.87941 0 531200 -379.87941 -379.87941 -1.004076e-07 -9.8294111e-08 -9.8214209e-08 -1.0471448e-07 -379.87941 0 531274 -379.87941 -379.87941 2.3876788e-09 8.7429188e-09 -1.5797342e-10 -1.421909e-09 -379.87941 0 Loop time of 1.47447 on 1 procs for 587 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 = -379.87912118 -379.879407714 -379.879407714 Force two-norm initial, final = 0.34449 8.62089e-12 Force max component initial, final = 0.281029 7.63975e-12 Final line search alpha, max atom move = 1 7.63975e-12 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2991 | 1.2991 | 1.2991 | 0.0 | 88.11 Neigh | 0.032127 | 0.032127 | 0.032127 | 0.0 | 2.18 Comm | 0.029027 | 0.029027 | 0.029027 | 0.0 | 1.97 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.05 Other | | 0.1133 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5963 ave 5963 max 5963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 531274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531274 -379.84416 -379.84416 -28.901453 -231.0029 17.281789 127.01675 -379.84416 0 531300 -379.84424 -379.84424 -2.6019027 -0.51526125 -4.2737731 -3.0166739 -379.84424 0 531400 -379.84425 -379.84425 2.1319517 -0.3987083 2.4059176 4.3886459 -379.84425 0 531500 -379.84425 -379.84425 -2.2667605 -2.6912327 -1.9235367 -2.1855122 -379.84425 0 531600 -379.84425 -379.84425 0.74061525 0.74287782 1.0177802 0.46118778 -379.84425 0 531700 -379.84425 -379.84425 0.039731894 0.0083348744 -0.0079712926 0.1188321 -379.84425 0 531800 -379.84425 -379.84425 -0.032603076 -0.022807141 -0.031279522 -0.043722565 -379.84425 0 531900 -379.84425 -379.84425 0.002402538 0.013861473 -0.001533502 -0.0051203573 -379.84425 0 531908 -379.84425 -379.84425 -0.013857947 0.016880821 -0.024065672 -0.034388989 -379.84425 0 Loop time of 1.50577 on 1 procs for 634 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 = -379.844158194 -379.84424793 -379.84424793 Force two-norm initial, final = 0.232451 4.18473e-05 Force max component initial, final = 0.201819 3.00417e-05 Final line search alpha, max atom move = 1 3.00417e-05 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3644 | 1.3644 | 1.3644 | 0.0 | 90.61 Neigh | 0.001936 | 0.001936 | 0.001936 | 0.0 | 0.13 Comm | 0.028699 | 0.028699 | 0.028699 | 0.0 | 1.91 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.05 Other | | 0.1098 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 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 : 531908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531908 -379.83122 -379.83122 -0.58489633 -50.825676 -6.293631 55.364618 -379.83122 0 532000 -379.83123 -379.83123 0.159481 0.27198259 0.17190546 0.034554933 -379.83123 0 532100 -379.83123 -379.83123 0.25566368 0.18179966 0.46274011 0.12245126 -379.83123 0 532200 -379.83123 -379.83123 0.045613495 0.079038419 0.041024962 0.016777105 -379.83123 0 532248 -379.83123 -379.83123 0.0043368349 0.0063208863 -0.0021857783 0.0088753969 -379.83123 0 Loop time of 0.852192 on 1 procs for 340 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 = -379.831217461 -379.831227126 -379.831227126 Force two-norm initial, final = 0.0664061 2.35765e-05 Force max component initial, final = 0.0483697 7.75382e-06 Final line search alpha, max atom move = 1 7.75382e-06 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73728 | 0.73728 | 0.73728 | 0.0 | 86.52 Neigh | 0.0031638 | 0.0031638 | 0.0031638 | 0.0 | 0.37 Comm | 0.027494 | 0.027494 | 0.027494 | 0.0 | 3.23 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.05 Other | | 0.08374 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 532248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532248 -379.84184 -379.84184 26.114543 130.1016 -27.779526 -23.978441 -379.84184 0 532300 -379.84188 -379.84188 0.46913557 1.0812836 -0.21804098 0.54416414 -379.84188 0 532400 -379.84188 -379.84188 0.91151873 1.0732228 0.72815929 0.93317415 -379.84188 0 532500 -379.84188 -379.84188 -0.0040000185 -0.0010235811 -0.013958913 0.0029824385 -379.84188 0 532600 -379.84188 -379.84188 -0.00014774932 -0.00037498365 0.0006542812 -0.00072254551 -379.84188 0 532700 -379.84188 -379.84188 1.6403832e-05 1.6960037e-05 1.3570801e-05 1.8680658e-05 -379.84188 0 532800 -379.84188 -379.84188 -6.0422322e-08 -6.6858323e-08 -3.8193615e-08 -7.621503e-08 -379.84188 0 532862 -379.84188 -379.84188 -9.8928635e-10 -5.1157395e-10 -1.9172102e-09 -5.390749e-10 -379.84188 0 Loop time of 1.92347 on 1 procs for 614 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 = -379.841836175 -379.841877497 -379.841877497 Force two-norm initial, final = 0.120366 2.48373e-12 Force max component initial, final = 0.113664 1.67505e-12 Final line search alpha, max atom move = 1 1.67505e-12 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7552 | 1.7552 | 1.7552 | 0.0 | 91.25 Neigh | 0.014116 | 0.014116 | 0.014116 | 0.0 | 0.73 Comm | 0.051831 | 0.051831 | 0.051831 | 0.0 | 2.69 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 0.04 Other | | 0.1014 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 532862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532862 -379.87538 -379.87538 15.285326 220.38405 -39.161985 -135.36609 -379.87538 0 532900 -379.87562 -379.87562 -11.453404 -5.222489 -19.384194 -9.7535303 -379.87562 0 533000 -379.87563 -379.87563 -0.38027484 -0.54238932 -0.43295243 -0.16548275 -379.87563 0 533100 -379.87563 -379.87563 -0.85666832 -2.186709 -1.1297916 0.74649561 -379.87563 0 533200 -379.87563 -379.87563 -0.66405824 -0.40801834 -1.2770684 -0.30708797 -379.87563 0 533300 -379.87563 -379.87563 -0.00070019727 -0.0013893514 0.0021661153 -0.0028773557 -379.87563 0 533344 -379.87563 -379.87563 0.017165862 0.039949096 0.0033970862 0.0081514039 -379.87563 0 Loop time of 1.13889 on 1 procs for 482 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 = -379.875380662 -379.875630157 -379.875630157 Force two-norm initial, final = 0.234206 3.57862e-05 Force max component initial, final = 0.192541 3.48968e-05 Final line search alpha, max atom move = 1 3.48968e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97749 | 0.97749 | 0.97749 | 0.0 | 85.83 Neigh | 0.068817 | 0.068817 | 0.068817 | 0.0 | 6.04 Comm | 0.019701 | 0.019701 | 0.019701 | 0.0 | 1.73 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.05 Other | | 0.07225 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 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 : 533344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533344 -379.93112 -379.93112 -64.770191 139.08427 -40.089251 -293.30559 -379.93112 0 533400 -379.9319 -379.9319 -17.665225 -12.111179 -12.92736 -27.957135 -379.9319 0 533500 -379.93193 -379.93193 1.3672281 1.6646131 0.62060525 1.816466 -379.93193 0 533600 -379.93193 -379.93193 0.57456822 0.25114875 0.80015234 0.67240357 -379.93193 0 533700 -379.93193 -379.93193 0.46577023 2.47622 0.045089141 -1.1239985 -379.93193 0 533800 -379.93193 -379.93193 -0.56426703 -0.77129212 -0.38796932 -0.53353965 -379.93193 0 533900 -379.93193 -379.93193 0.12161836 0.08625739 0.12704109 0.1515566 -379.93193 0 534000 -379.93193 -379.93193 -0.026341088 0.010533637 0.043551473 -0.13310837 -379.93193 0 534100 -379.93193 -379.93193 -0.003485495 -0.0092954744 -0.0025771675 0.0014161568 -379.93193 0 534200 -379.93193 -379.93193 -1.9314772e-05 6.5532709e-06 -3.1974062e-05 -3.2523525e-05 -379.93193 0 534300 -379.93193 -379.93193 1.8557466e-07 -4.4754136e-08 1.031602e-07 4.9831791e-07 -379.93193 0 534400 -379.93193 -379.93193 4.0304543e-09 8.0295329e-09 -1.5095763e-09 5.5714062e-09 -379.93193 0 534449 -379.93193 -379.93193 -2.2960238e-09 -5.5660501e-09 -7.4706727e-09 6.1486513e-09 -379.93193 0 Loop time of 2.26009 on 1 procs for 1105 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 = -379.931122058 -379.931930916 -379.931930916 Force two-norm initial, final = 0.29891 1.00879e-11 Force max component initial, final = 0.256241 6.52564e-12 Final line search alpha, max atom move = 1 6.52564e-12 Iterations, force evaluations = 1105 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0185 | 2.0185 | 2.0185 | 0.0 | 89.31 Neigh | 0.053071 | 0.053071 | 0.053071 | 0.0 | 2.35 Comm | 0.045356 | 0.045356 | 0.045356 | 0.0 | 2.01 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.01 Modify | 0.0012128 | 0.0012128 | 0.0012128 | 0.0 | 0.05 Other | | 0.1417 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 534449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534449 -380.00802 -380.00802 -86.555653 160.37553 -29.10091 -390.94158 -380.00802 0 534500 -380.00918 -380.00918 -18.370972 -41.657668 -5.9888946 -7.4663527 -380.00918 0 534600 -380.00925 -380.00925 -5.6355709 -2.4061308 -8.1701961 -6.3303857 -380.00925 0 534700 -380.00925 -380.00925 -0.020983015 0.15002791 -0.12675622 -0.086220736 -380.00925 0 534800 -380.00925 -380.00925 -0.006960701 -0.010148561 -0.0046629737 -0.0060705681 -380.00925 0 534883 -380.00925 -380.00925 9.9851933e-06 -2.8358736e-07 2.0820052e-05 9.419115e-06 -380.00925 0 Loop time of 1.07397 on 1 procs for 434 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 = -380.008018483 -380.0092477 -380.0092477 Force two-norm initial, final = 0.385183 3.83247e-08 Force max component initial, final = 0.341492 1.81832e-08 Final line search alpha, max atom move = 1 1.81832e-08 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95791 | 0.95791 | 0.95791 | 0.0 | 89.19 Neigh | 0.033885 | 0.033885 | 0.033885 | 0.0 | 3.16 Comm | 0.018747 | 0.018747 | 0.018747 | 0.0 | 1.75 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.04 Other | | 0.06286 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 534883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534883 -380.0988 -380.0988 -2.0533774 369.08107 -17.241245 -357.99996 -380.0988 0 534900 -380.09961 -380.09961 -3.8514678 -36.606665 6.9923914 18.05987 -380.09961 0 535000 -380.09976 -380.09976 -6.6648465 -2.2675837 -8.4045651 -9.3223907 -380.09976 0 535100 -380.09976 -380.09976 0.92414262 1.1873511 0.92658136 0.65849536 -380.09976 0 535200 -380.09976 -380.09976 0.23556008 -0.072562758 -0.79818215 1.5774252 -380.09976 0 535300 -380.09976 -380.09976 0.014270275 -0.053860907 -0.0064369264 0.10310866 -380.09976 0 535393 -380.09976 -380.09976 -0.00051535152 -0.00060305099 -0.00086622582 -7.6777752e-05 -380.09976 0 Loop time of 1.32865 on 1 procs for 510 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 = -380.098802676 -380.099763724 -380.099763724 Force two-norm initial, final = 0.459356 1.18534e-06 Force max component initial, final = 0.322342 7.5651e-07 Final line search alpha, max atom move = 1 7.5651e-07 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1037 | 1.1037 | 1.1037 | 0.0 | 83.07 Neigh | 0.079831 | 0.079831 | 0.079831 | 0.0 | 6.01 Comm | 0.037843 | 0.037843 | 0.037843 | 0.0 | 2.85 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.04 Other | | 0.1066 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 535393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535393 -380.19148 -380.19148 81.134492 528.39413 -37.614678 -247.37598 -380.19148 0 535400 -380.19182 -380.19182 -9.0927225 -4.8512646 0.071626319 -22.498529 -380.19182 0 535500 -380.19196 -380.19196 5.8547632 6.7313346 4.4823168 6.3506382 -380.19196 0 535600 -380.19196 -380.19196 -2.1294762 -0.54027092 -0.94857629 -4.8995814 -380.19196 0 535700 -380.19196 -380.19196 -0.95220578 -0.86005155 -0.68889963 -1.3076662 -380.19196 0 535800 -380.19196 -380.19196 0.040854836 -0.043257255 0.015607886 0.15021388 -380.19196 0 535900 -380.19196 -380.19196 -0.018003508 -0.024794356 0.032007625 -0.061223792 -380.19196 0 536000 -380.19196 -380.19196 0.0053146526 0.0067934535 0.0064001648 0.0027503394 -380.19196 0 536100 -380.19196 -380.19196 -0.00010655156 -0.0021650023 -0.0055529141 0.0073982617 -380.19196 0 536200 -380.19196 -380.19196 -1.8852329e-06 -2.4541374e-06 2.4272442e-06 -5.6288056e-06 -380.19196 0 536300 -380.19196 -380.19196 -1.4138291e-08 -1.7566716e-07 1.0269107e-07 3.0561211e-08 -380.19196 0 536363 -380.19196 -380.19196 4.6590778e-09 3.1482567e-09 1.2606297e-08 -1.7773199e-09 -380.19196 0 Loop time of 2.50173 on 1 procs for 970 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 = -380.191484078 -380.19195704 -380.19195704 Force two-norm initial, final = 0.514656 1.41222e-11 Force max component initial, final = 0.461445 1.10106e-11 Final line search alpha, max atom move = 1 1.10106e-11 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2308 | 2.2308 | 2.2308 | 0.0 | 89.17 Neigh | 0.025639 | 0.025639 | 0.025639 | 0.0 | 1.02 Comm | 0.05913 | 0.05913 | 0.05913 | 0.0 | 2.36 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.0012586 | 0.0012586 | 0.0012586 | 0.0 | 0.05 Other | | 0.1847 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 536363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536363 -380.27536 -380.27536 100.58997 523.86545 -107.6814 -114.41413 -380.27536 0 536400 -380.27552 -380.27552 13.537711 7.3105436 -2.2743548 35.576945 -380.27552 0 536500 -380.27552 -380.27552 -0.24002989 2.4688651 -2.2318315 -0.95712333 -380.27552 0 536600 -380.27552 -380.27552 -0.37277523 -0.23743051 -0.23942136 -0.6414738 -380.27552 0 536700 -380.27552 -380.27552 0.0034130451 -0.023289698 0.091403135 -0.057874302 -380.27552 0 536800 -380.27552 -380.27552 0.00072532698 0.00085698218 0.0006046275 0.00071437126 -380.27552 0 536900 -380.27552 -380.27552 0.0006728062 -0.00030472104 8.8934315e-05 0.0022342053 -380.27552 0 536908 -380.27552 -380.27552 3.7973944e-06 -1.644352e-05 2.7779338e-05 5.6365644e-08 -380.27552 0 Loop time of 1.16027 on 1 procs for 545 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.275359584 -380.275523898 -380.275523898 Force two-norm initial, final = 0.47851 1.31791e-07 Force max component initial, final = 0.457498 3.09721e-08 Final line search alpha, max atom move = 1 3.09721e-08 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0265 | 1.0265 | 1.0265 | 0.0 | 88.47 Neigh | 0.018876 | 0.018876 | 0.018876 | 0.0 | 1.63 Comm | 0.026109 | 0.026109 | 0.026109 | 0.0 | 2.25 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.06 Other | | 0.08792 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 536908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536908 -380.34235 -380.34235 85.161167 459.34087 -191.38829 -12.469076 -380.34235 0 537000 -380.34244 -380.34244 -0.26579964 -0.64563074 0.2740986 -0.42586677 -380.34244 0 537100 -380.34244 -380.34244 -0.050934965 -0.19676165 -0.090676797 0.13463355 -380.34244 0 537200 -380.34244 -380.34244 -0.011031736 -0.0094715187 -0.0063175433 -0.017306146 -380.34244 0 537300 -380.34244 -380.34244 -0.00070764962 -0.0021873629 -0.0011193769 0.0011837909 -380.34244 0 537335 -380.34244 -380.34244 0.00041064738 0.0001732962 0.00075013108 0.00030851485 -380.34244 0 Loop time of 0.873896 on 1 procs for 427 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.342354874 -380.342437266 -380.342437266 Force two-norm initial, final = 0.434777 1.27786e-06 Force max component initial, final = 0.401171 6.55309e-07 Final line search alpha, max atom move = 1 6.55309e-07 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7868 | 0.7868 | 0.7868 | 0.0 | 90.03 Neigh | 0.0031433 | 0.0031433 | 0.0031433 | 0.0 | 0.36 Comm | 0.019669 | 0.019669 | 0.019669 | 0.0 | 2.25 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.06 Other | | 0.06364 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 537335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537335 -380.38777 -380.38777 63.217482 380.11463 -230.041 39.578823 -380.38777 0 537400 -380.38784 -380.38784 0.71948579 1.0922103 0.81343773 0.25280934 -380.38784 0 537500 -380.38784 -380.38784 -0.039367569 0.46936036 -0.45182163 -0.13564144 -380.38784 0 537600 -380.38784 -380.38784 0.015693241 0.017044255 0.010911791 0.019123678 -380.38784 0 537700 -380.38784 -380.38784 0.0067987227 0.0066747948 0.0064127831 0.0073085902 -380.38784 0 537800 -380.38784 -380.38784 7.437182e-07 4.7168851e-06 -2.3734446e-06 -1.1228593e-07 -380.38784 0 537900 -380.38784 -380.38784 7.9556685e-09 -2.1555024e-08 -8.9033818e-08 1.3445585e-07 -380.38784 0 538000 -380.38784 -380.38784 -3.8867141e-10 -8.3831418e-09 2.8161501e-09 4.4009774e-09 -380.38784 0 538053 -380.38784 -380.38784 3.0549127e-09 -9.6470833e-10 9.1912249e-09 9.3822146e-10 -380.38784 0 Loop time of 1.89963 on 1 procs for 718 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.387769009 -380.387841045 -380.387841045 Force two-norm initial, final = 0.389718 8.26839e-12 Force max component initial, final = 0.331996 8.0298e-12 Final line search alpha, max atom move = 1 8.0298e-12 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7129 | 1.7129 | 1.7129 | 0.0 | 90.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048866 | 0.048866 | 0.048866 | 0.0 | 2.57 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.01 Modify | 0.00094175 | 0.00094175 | 0.00094175 | 0.0 | 0.05 Other | | 0.1368 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 538053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538053 -380.41094 -380.41094 44.671447 297.75182 -213.93852 50.20104 -380.41094 0 538100 -380.411 -380.411 -6.1080829 -7.7826414 -6.5193476 -4.0222598 -380.411 0 538200 -380.411 -380.411 0.05237188 0.44342032 -0.15287752 -0.13342716 -380.411 0 538300 -380.411 -380.411 0.015823271 0.027967419 0.038962812 -0.019460419 -380.411 0 538400 -380.411 -380.411 0.0046823976 -0.00066227234 0.010561514 0.0041479507 -380.411 0 538500 -380.411 -380.411 1.0068972e-06 -1.7631126e-05 8.9883831e-06 1.1663435e-05 -380.411 0 538569 -380.411 -380.411 -2.5707783e-08 -4.4329771e-08 -1.6989426e-07 1.3710068e-07 -380.411 0 Loop time of 1.13958 on 1 procs for 516 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 = -380.410938666 -380.410999296 -380.410999296 Force two-norm initial, final = 0.323525 2.1304e-10 Force max component initial, final = 0.260072 1.48428e-10 Final line search alpha, max atom move = 1 1.48428e-10 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0038 | 1.0038 | 1.0038 | 0.0 | 88.09 Neigh | 0.0057867 | 0.0057867 | 0.0057867 | 0.0 | 0.51 Comm | 0.052749 | 0.052749 | 0.052749 | 0.0 | 4.63 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.05 Other | | 0.07656 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 538569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538569 -380.41327 -380.41327 26.352734 190.18523 -166.13922 55.012188 -380.41327 0 538600 -380.41331 -380.41331 3.4837463 8.5102634 -2.9343492 4.8753248 -380.41331 0 538700 -380.41332 -380.41332 0.34832185 -1.1741866 0.34049649 1.8786556 -380.41332 0 538800 -380.41332 -380.41332 -0.29852817 -0.18168883 -0.37244487 -0.34145081 -380.41332 0 538900 -380.41332 -380.41332 -0.0046554853 0.01201631 -0.0075121826 -0.018470584 -380.41332 0 539000 -380.41332 -380.41332 0.0022310706 0.0076084396 0.00028657488 -0.0012018026 -380.41332 0 539100 -380.41332 -380.41332 1.4507613e-06 6.8330215e-07 5.0489656e-07 3.1640853e-06 -380.41332 0 539200 -380.41332 -380.41332 3.7459312e-08 -1.4830919e-07 2.5418191e-07 6.5052207e-09 -380.41332 0 539287 -380.41332 -380.41332 -4.0545173e-09 -1.7046383e-09 -5.6624811e-09 -4.7964325e-09 -380.41332 0 Loop time of 1.35458 on 1 procs for 718 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 = -380.413273403 -380.413317839 -380.413317839 Force two-norm initial, final = 0.226309 6.88911e-12 Force max component initial, final = 0.166124 4.94692e-12 Final line search alpha, max atom move = 1 4.94692e-12 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2212 | 1.2212 | 1.2212 | 0.0 | 90.15 Neigh | 0.0061188 | 0.0061188 | 0.0061188 | 0.0 | 0.45 Comm | 0.042482 | 0.042482 | 0.042482 | 0.0 | 3.14 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.06 Other | | 0.08386 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 539287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539287 -380.39634 -380.39634 15.424535 70.155233 -106.45655 82.574926 -380.39634 0 539300 -380.39637 -380.39637 14.12052 26.433382 11.165306 4.7628706 -380.39637 0 539400 -380.39638 -380.39638 -4.2116767 -5.9716304 -4.1237155 -2.5396844 -380.39638 0 539500 -380.39638 -380.39638 0.7758681 0.40586835 0.89094275 1.0307932 -380.39638 0 539600 -380.39638 -380.39638 0.069832926 0.13228172 -0.023178327 0.10039538 -380.39638 0 539700 -380.39638 -380.39638 0.0012052567 -0.0006257003 0.0026531648 0.0015883055 -380.39638 0 539800 -380.39638 -380.39638 0.00060106619 0.0013856078 -8.9364128e-05 0.00050695484 -380.39638 0 539900 -380.39638 -380.39638 2.301467e-05 2.1570244e-05 8.5341231e-06 3.8939644e-05 -380.39638 0 539962 -380.39638 -380.39638 1.9583318e-06 1.5161831e-06 1.5052593e-06 2.8535529e-06 -380.39638 0 Loop time of 1.44266 on 1 procs for 675 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 = -380.396336955 -380.396382526 -380.396382526 Force two-norm initial, final = 0.134035 3.11968e-09 Force max component initial, final = 0.0929911 2.49254e-09 Final line search alpha, max atom move = 1 2.49254e-09 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2953 | 1.2953 | 1.2953 | 0.0 | 89.79 Neigh | 0.014807 | 0.014807 | 0.014807 | 0.0 | 1.03 Comm | 0.029053 | 0.029053 | 0.029053 | 0.0 | 2.01 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.06 Other | | 0.1025 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 539962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539962 -380.36133 -380.36133 6.9458566 -52.619411 -45.752739 119.20972 -380.36133 0 540000 -380.36139 -380.36139 -16.799687 -17.19883 -19.918348 -13.281883 -380.36139 0 540100 -380.36139 -380.36139 1.4308942 1.5391555 2.1399588 0.61356823 -380.36139 0 540200 -380.36139 -380.36139 -1.3080657 -0.76624269 -1.9818806 -1.176074 -380.36139 0 540300 -380.36139 -380.36139 -0.007601655 0.055443972 0.0083287101 -0.086577647 -380.36139 0 540400 -380.36139 -380.36139 0.00012814381 0.00060402773 -0.0002328361 1.3239795e-05 -380.36139 0 540500 -380.36139 -380.36139 -3.0432412e-07 1.8670294e-06 -4.8185912e-06 2.0385894e-06 -380.36139 0 540600 -380.36139 -380.36139 -5.2525802e-08 -4.3687297e-08 -5.7153931e-08 -5.6736179e-08 -380.36139 0 540695 -380.36139 -380.36139 -8.9235334e-09 -4.68692e-09 -1.2939718e-08 -9.1439618e-09 -380.36139 0 Loop time of 1.53482 on 1 procs for 733 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 = -380.361327753 -380.361392172 -380.361392172 Force two-norm initial, final = 0.122703 1.45759e-11 Force max component initial, final = 0.104134 1.13037e-11 Final line search alpha, max atom move = 1 1.13037e-11 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3838 | 1.3838 | 1.3838 | 0.0 | 90.16 Neigh | 0.0014572 | 0.0014572 | 0.0014572 | 0.0 | 0.09 Comm | 0.030545 | 0.030545 | 0.030545 | 0.0 | 1.99 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.05 Other | | 0.118 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 540695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540695 -380.30882 -380.30882 1.4261964 -165.42057 11.575007 158.12415 -380.30882 0 540700 -380.30888 -380.30888 37.345051 123.55193 -33.081652 21.56487 -380.30888 0 540800 -380.30892 -380.30892 1.9554018 2.1182107 2.4258989 1.3220958 -380.30892 0 540900 -380.30892 -380.30892 1.7146725 1.4559733 1.5881548 2.0998894 -380.30892 0 541000 -380.30892 -380.30892 0.98764322 0.60418526 0.91392483 1.4448196 -380.30892 0 541100 -380.30892 -380.30892 -0.080251235 -0.091490399 -0.10586329 -0.043400012 -380.30892 0 541200 -380.30892 -380.30892 -0.0018199968 -0.0038119253 -0.0022635671 0.00061550192 -380.30892 0 541300 -380.30892 -380.30892 -0.00064732495 -0.00066062681 -0.00044135516 -0.00083999287 -380.30892 0 541400 -380.30892 -380.30892 3.0954652e-07 -9.8461922e-08 5.4747505e-07 4.7962642e-07 -380.30892 0 541500 -380.30892 -380.30892 8.6411896e-09 8.8548695e-09 1.5112602e-08 1.9560972e-09 -380.30892 0 541552 -380.30892 -380.30892 4.4025355e-09 -2.0954884e-09 9.1397819e-09 6.163313e-09 -380.30892 0 Loop time of 1.62604 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 = -380.308817578 -380.30891894 -380.30891894 Force two-norm initial, final = 0.202017 1.02358e-11 Force max component initial, final = 0.144504 7.98387e-12 Final line search alpha, max atom move = 1 7.98387e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4608 | 1.4608 | 1.4608 | 0.0 | 89.84 Neigh | 0.012684 | 0.012684 | 0.012684 | 0.0 | 0.78 Comm | 0.036426 | 0.036426 | 0.036426 | 0.0 | 2.24 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.01 Modify | 0.0010138 | 0.0010138 | 0.0010138 | 0.0 | 0.06 Other | | 0.1148 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 541552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541552 -380.23866 -380.23866 10.644007 -242.59677 59.902287 214.62651 -380.23866 0 541600 -380.23884 -380.23884 -2.3174536 -2.9854247 11.138925 -15.105862 -380.23884 0 541700 -380.23885 -380.23885 -0.6353875 -0.91286107 0.2785419 -1.2718433 -380.23885 0 541800 -380.23886 -380.23886 -0.00088852958 -0.040097904 0.033800981 0.0036313341 -380.23886 0 541900 -380.23886 -380.23886 -0.0021175174 -0.0038234114 -0.0054867943 0.0029576534 -380.23886 0 542000 -380.23886 -380.23886 2.0721093e-05 2.1409596e-05 2.0030445e-05 2.0723238e-05 -380.23886 0 542100 -380.23886 -380.23886 -8.2240763e-08 -7.8529778e-08 -9.233706e-08 -7.5855451e-08 -380.23886 0 542189 -380.23886 -380.23886 -1.7164353e-08 -1.5034489e-08 -1.6873138e-08 -1.9585431e-08 -380.23886 0 Loop time of 1.34486 on 1 procs for 637 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 = -380.238663696 -380.238855027 -380.238855027 Force two-norm initial, final = 0.290532 2.6517e-11 Force max component initial, final = 0.211924 1.71074e-11 Final line search alpha, max atom move = 1 1.71074e-11 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.179 | 1.179 | 1.179 | 0.0 | 87.66 Neigh | 0.037521 | 0.037521 | 0.037521 | 0.0 | 2.79 Comm | 0.029308 | 0.029308 | 0.029308 | 0.0 | 2.18 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.06 Other | | 0.09809 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 542189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542189 -380.1511 -380.1511 25.367073 -309.96054 87.390533 298.67123 -380.1511 0 542200 -380.15145 -380.15145 -65.723053 8.4973114 -44.225803 -161.44067 -380.15145 0 542300 -380.15152 -380.15152 -0.25577902 0.30633062 0.37907184 -1.4527395 -380.15152 0 542400 -380.15152 -380.15152 0.60543687 0.390948 0.28257962 1.142783 -380.15152 0 542500 -380.15152 -380.15152 0.32435518 0.71341681 0.10802888 0.15161984 -380.15152 0 542573 -380.15152 -380.15152 -0.014213337 -0.012933453 -0.023000509 -0.0067060494 -380.15152 0 Loop time of 0.918776 on 1 procs for 384 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 = -380.15109627 -380.151519004 -380.151519004 Force two-norm initial, final = 0.389269 4.20492e-05 Force max component initial, final = 0.270775 2.00911e-05 Final line search alpha, max atom move = 1 2.00911e-05 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81581 | 0.81581 | 0.81581 | 0.0 | 88.79 Neigh | 0.032647 | 0.032647 | 0.032647 | 0.0 | 3.55 Comm | 0.018164 | 0.018164 | 0.018164 | 0.0 | 1.98 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.05 Other | | 0.05159 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 542573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542573 -380.09246 -380.09246 -16.874167 4.8104402 -273.84081 218.40787 -380.09246 0 542600 -380.09269 -380.09269 -16.518506 -36.268395 -5.3863759 -7.9007458 -380.09269 0 542700 -380.09271 -380.09271 -6.8236199 -8.1934388 -5.9597208 -6.3177003 -380.09271 0 542800 -380.09271 -380.09271 -1.9722446 -1.4281303 -2.3322732 -2.1563302 -380.09271 0 542900 -380.09271 -380.09271 0.41381249 0.39071037 1.0640926 -0.21336546 -380.09271 0 543000 -380.09271 -380.09271 2.8280107e-05 0.0015976391 0.0015901172 -0.003102916 -380.09271 0 543100 -380.09271 -380.09271 4.6485337e-06 7.0967057e-05 -5.1976119e-05 -5.0453363e-06 -380.09271 0 543200 -380.09271 -380.09271 6.482333e-08 1.8989936e-07 -4.2218008e-08 4.6788635e-08 -380.09271 0 543300 -380.09271 -380.09271 1.3238617e-08 1.8728341e-08 9.9229119e-09 1.1064597e-08 -380.09271 0 543400 -380.09271 -380.09271 3.1003331e-09 1.5760274e-09 1.593835e-09 6.1311368e-09 -380.09271 0 543459 -380.09271 -380.09271 -2.1172755e-09 -2.1655216e-09 -3.136609e-10 -3.8726441e-09 -380.09271 0 Loop time of 1.83506 on 1 procs for 886 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 = -380.092457096 -380.092708595 -380.092708595 Force two-norm initial, final = 0.310464 4.768e-12 Force max component initial, final = 0.239229 3.38272e-12 Final line search alpha, max atom move = 1 3.38272e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6528 | 1.6528 | 1.6528 | 0.0 | 90.07 Neigh | 0.0090928 | 0.0090928 | 0.0090928 | 0.0 | 0.50 Comm | 0.056375 | 0.056375 | 0.056375 | 0.0 | 3.07 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.00094891 | 0.00094891 | 0.00094891 | 0.0 | 0.05 Other | | 0.1156 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 543459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543459 -379.97887 -379.97887 5.5894868 -440.31891 35.894592 421.19278 -379.97887 0 543500 -379.97997 -379.97997 45.496488 89.612593 -1.200772 48.077644 -379.97997 0 543600 -379.98001 -379.98001 -1.1012281 -1.0729806 -1.0050888 -1.2256151 -379.98001 0 543700 -379.98001 -379.98001 0.61304471 1.0951649 0.78683377 -0.042864489 -379.98001 0 543800 -379.98001 -379.98001 0.01330674 -0.02101896 -0.020711659 0.08165084 -379.98001 0 543900 -379.98001 -379.98001 -0.029202137 -0.017151753 -0.04949856 -0.020956098 -379.98001 0 544000 -379.98001 -379.98001 -0.0014114036 -0.00075247971 -0.00087293206 -0.0026087989 -379.98001 0 544100 -379.98001 -379.98001 -0.00063055665 -0.00082121274 -0.00077111313 -0.00029934409 -379.98001 0 544200 -379.98001 -379.98001 -2.2381433e-05 3.5089705e-06 -3.8017304e-05 -3.2635965e-05 -379.98001 0 544300 -379.98001 -379.98001 -5.2288545e-09 -7.2822397e-09 -3.3547584e-09 -5.0495655e-09 -379.98001 0 544301 -379.98001 -379.98001 1.2633013e-09 3.7606847e-09 -2.8550067e-09 2.8842258e-09 -379.98001 0 Loop time of 1.83545 on 1 procs for 842 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 = -379.978873937 -379.980007586 -379.980007586 Force two-norm initial, final = 0.545459 7.01019e-12 Force max component initial, final = 0.384664 3.28647e-12 Final line search alpha, max atom move = 1 3.28647e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5953 | 1.5953 | 1.5953 | 0.0 | 86.91 Neigh | 0.037467 | 0.037467 | 0.037467 | 0.0 | 2.04 Comm | 0.077953 | 0.077953 | 0.077953 | 0.0 | 4.25 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00092554 | 0.00092554 | 0.00092554 | 0.0 | 0.05 Other | | 0.1236 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 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 : 544301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544301 -379.8585 -379.8585 43.332338 -414.54507 62.12931 482.41277 -379.8585 0 544400 -379.86016 -379.86016 -15.361625 -15.541031 -19.391172 -11.152672 -379.86016 0 544500 -379.86017 -379.86017 4.4674014 5.4536381 3.6321852 4.316381 -379.86017 0 544600 -379.86017 -379.86017 -0.75152709 -0.57693825 -0.36626173 -1.3113813 -379.86017 0 544700 -379.86017 -379.86017 0.0067640879 -0.0043668227 0.011349866 0.01330922 -379.86017 0 544800 -379.86017 -379.86017 0.0010901392 0.002133371 0.0049980548 -0.003861008 -379.86017 0 544900 -379.86017 -379.86017 4.5396567e-05 -4.7851721e-05 0.00011742085 6.6620575e-05 -379.86017 0 545000 -379.86017 -379.86017 3.5022178e-06 1.7213898e-06 3.7103936e-06 5.0748698e-06 -379.86017 0 545048 -379.86017 -379.86017 1.4974457e-07 2.1715029e-07 1.3505886e-07 9.7024565e-08 -379.86017 0 Loop time of 1.43008 on 1 procs for 747 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.858497155 -379.860168769 -379.860168769 Force two-norm initial, final = 0.575747 2.45574e-10 Force max component initial, final = 0.421451 1.89779e-10 Final line search alpha, max atom move = 1 1.89779e-10 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2719 | 1.2719 | 1.2719 | 0.0 | 88.94 Neigh | 0.03624 | 0.03624 | 0.03624 | 0.0 | 2.53 Comm | 0.031182 | 0.031182 | 0.031182 | 0.0 | 2.18 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.06 Other | | 0.08984 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 545048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545048 -379.74043 -379.74043 112.40626 -279.50113 95.552352 521.16756 -379.74043 0 545100 -379.74247 -379.74247 -4.3264716 4.2264384 4.8320686 -22.037922 -379.74247 0 545200 -379.74252 -379.74252 0.10819869 -0.31216893 0.57089652 0.06586849 -379.74252 0 545300 -379.74252 -379.74252 0.014551468 0.044096175 0.0081241659 -0.0085659374 -379.74252 0 545400 -379.74252 -379.74252 0.0066568545 0.0092338623 0.011694074 -0.00095737331 -379.74252 0 545500 -379.74252 -379.74252 -0.00019145421 -0.00016422254 -0.00016085916 -0.00024928094 -379.74252 0 545600 -379.74252 -379.74252 -2.9974929e-07 -1.8840011e-06 7.7520858e-07 2.0954465e-07 -379.74252 0 545700 -379.74252 -379.74252 -5.4556444e-09 -4.3631024e-08 1.0719275e-07 -7.9928655e-08 -379.74252 0 545800 -379.74252 -379.74252 4.8173745e-09 3.9079947e-09 1.6080974e-09 8.9360314e-09 -379.74252 0 545829 -379.74252 -379.74252 3.1885118e-09 6.8770174e-11 2.9247099e-09 6.5720554e-09 -379.74252 0 Loop time of 1.69721 on 1 procs for 781 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 = -379.740428856 -379.742516279 -379.742516279 Force two-norm initial, final = 0.545893 6.45269e-12 Force max component initial, final = 0.455344 5.74145e-12 Final line search alpha, max atom move = 1 5.74145e-12 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.52 | 1.52 | 1.52 | 0.0 | 89.56 Neigh | 0.046913 | 0.046913 | 0.046913 | 0.0 | 2.76 Comm | 0.033382 | 0.033382 | 0.033382 | 0.0 | 1.97 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.01 Modify | 0.00091481 | 0.00091481 | 0.00091481 | 0.0 | 0.05 Other | | 0.09583 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 545829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545829 -379.63486 -379.63486 162.12776 -146.97326 107.52662 525.82991 -379.63486 0 545900 -379.63699 -379.63699 -1.9251554 -4.6198184 -3.4349893 2.2793415 -379.63699 0 546000 -379.63702 -379.63702 0.028186017 1.4184012 -1.8572901 0.52344698 -379.63702 0 546100 -379.63702 -379.63702 0.59292371 0.52399955 0.52566503 0.72910655 -379.63702 0 546200 -379.63702 -379.63702 -0.00034966136 0.015906496 -0.0095762167 -0.0073792633 -379.63702 0 546300 -379.63702 -379.63702 -0.00029081738 0.00012668578 -0.00037464525 -0.00062449266 -379.63702 0 546400 -379.63702 -379.63702 -5.0472561e-05 -6.4203682e-05 -4.4563201e-05 -4.26508e-05 -379.63702 0 546500 -379.63702 -379.63702 1.7759628e-08 -6.6713207e-09 2.4723209e-08 3.5226996e-08 -379.63702 0 546550 -379.63702 -379.63702 -1.0954826e-08 -5.3560785e-09 -1.818821e-08 -9.3201901e-09 -379.63702 0 Loop time of 1.69705 on 1 procs for 721 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 = -379.63486405 -379.637022849 -379.637022849 Force two-norm initial, final = 0.509387 1.89879e-11 Force max component initial, final = 0.459491 1.5896e-11 Final line search alpha, max atom move = 1 1.5896e-11 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4727 | 1.4727 | 1.4727 | 0.0 | 86.78 Neigh | 0.059339 | 0.059339 | 0.059339 | 0.0 | 3.50 Comm | 0.033048 | 0.033048 | 0.033048 | 0.0 | 1.95 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 0.05 Other | | 0.1309 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 546550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546550 -379.54927 -379.54927 138.30947 -149.56473 91.572035 472.92109 -379.54927 0 546600 -379.55087 -379.55087 12.436087 -1.7265128 28.477236 10.557537 -379.55087 0 546700 -379.55091 -379.55091 0.59907173 2.772631 -1.2430483 0.2676325 -379.55091 0 546800 -379.55092 -379.55092 1.7729712 1.6171966 1.5910615 2.1106555 -379.55092 0 546900 -379.55092 -379.55092 -0.8090176 -1.7523514 -0.77330893 0.09860751 -379.55092 0 547000 -379.55092 -379.55092 0.031417976 0.047186299 0.017036097 0.030031533 -379.55092 0 547100 -379.55092 -379.55092 -0.00026411466 -0.00056538691 -8.5823317e-05 -0.00014113375 -379.55092 0 547200 -379.55092 -379.55092 -5.6635115e-06 -4.2937984e-06 4.0142582e-06 -1.6710994e-05 -379.55092 0 547300 -379.55092 -379.55092 -3.0522477e-09 8.2037909e-09 -1.3961585e-08 -3.3989486e-09 -379.55092 0 547363 -379.55092 -379.55092 -4.9171507e-09 -3.7500908e-09 -5.431196e-09 -5.5701652e-09 -379.55092 0 Loop time of 2.05676 on 1 procs for 813 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 = -379.549270667 -379.550918624 -379.550918624 Force two-norm initial, final = 0.458164 8.22174e-12 Force max component initial, final = 0.413351 4.86835e-12 Final line search alpha, max atom move = 1 4.86835e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8327 | 1.8327 | 1.8327 | 0.0 | 89.11 Neigh | 0.041281 | 0.041281 | 0.041281 | 0.0 | 2.01 Comm | 0.048576 | 0.048576 | 0.048576 | 0.0 | 2.36 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00095057 | 0.00095057 | 0.00095057 | 0.0 | 0.05 Other | | 0.133 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 547363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547363 -379.48517 -379.48517 44.040684 -306.37062 72.399284 366.09339 -379.48517 0 547400 -379.48598 -379.48598 11.997488 -12.124662 8.5264116 39.590715 -379.48598 0 547500 -379.48602 -379.48602 0.76991627 0.31046811 3.0871674 -1.0878867 -379.48602 0 547600 -379.48602 -379.48602 0.74428622 0.83743185 1.1317393 0.26368748 -379.48602 0 547700 -379.48602 -379.48602 -0.18785435 0.7640069 0.40115696 -1.7287269 -379.48602 0 547800 -379.48602 -379.48602 0.029760845 0.088357334 0.031010648 -0.030085446 -379.48602 0 547900 -379.48602 -379.48602 0.00098397701 -0.002019733 0.0036481038 0.0013235602 -379.48602 0 548000 -379.48602 -379.48602 0.0015680427 0.0023807181 0.0013104132 0.0010129967 -379.48602 0 548100 -379.48602 -379.48602 -4.6660977e-05 -7.9087314e-05 5.1058816e-05 -0.00011195443 -379.48602 0 548130 -379.48602 -379.48602 -2.2454893e-07 -9.7219412e-08 -3.7016498e-07 -2.062624e-07 -379.48602 0 Loop time of 2.1453 on 1 procs for 767 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 = -379.485170547 -379.486021596 -379.486021596 Force two-norm initial, final = 0.429687 1.26737e-09 Force max component initial, final = 0.32005 3.23625e-10 Final line search alpha, max atom move = 1 3.23625e-10 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8528 | 1.8528 | 1.8528 | 0.0 | 86.37 Neigh | 0.048386 | 0.048386 | 0.048386 | 0.0 | 2.26 Comm | 0.088274 | 0.088274 | 0.088274 | 0.0 | 4.11 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.01 Modify | 0.0010538 | 0.0010538 | 0.0010538 | 0.0 | 0.05 Other | | 0.1545 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 Neighbor list builds = 58 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 548130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548130 -379.4424 -379.4424 21.945825 -283.77402 56.576158 293.03533 -379.4424 0 548200 -379.44281 -379.44281 -51.655856 -76.969199 -39.262595 -38.735774 -379.44281 0 548300 -379.44283 -379.44283 0.028798848 0.021224561 -0.040111582 0.10528357 -379.44283 0 548400 -379.44283 -379.44283 -0.074282304 -0.23080228 0.30960443 -0.30164907 -379.44283 0 548500 -379.44283 -379.44283 0.00029406601 0.00070226452 0.00051255439 -0.00033262087 -379.44283 0 548600 -379.44283 -379.44283 3.5879261e-05 2.755645e-05 3.0992487e-05 4.9088847e-05 -379.44283 0 548700 -379.44283 -379.44283 -1.1938665e-06 -9.5193926e-07 -1.4577109e-06 -1.1719492e-06 -379.44283 0 548800 -379.44283 -379.44283 -1.7141322e-08 -3.7687491e-08 -1.2265289e-09 -1.2509945e-08 -379.44283 0 Loop time of 1.92605 on 1 procs for 670 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 = -379.442400193 -379.442829341 -379.442829341 Force two-norm initial, final = 0.363278 3.51108e-11 Force max component initial, final = 0.256214 3.29608e-11 Final line search alpha, max atom move = 1 3.29608e-11 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6613 | 1.6613 | 1.6613 | 0.0 | 86.26 Neigh | 0.071118 | 0.071118 | 0.071118 | 0.0 | 3.69 Comm | 0.049734 | 0.049734 | 0.049734 | 0.0 | 2.58 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.013089 | 0.013089 | 0.013089 | 0.0 | 0.68 Other | | 0.1306 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 548800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548800 -379.42372 -379.42372 61.592581 -94.447058 37.527531 241.69727 -379.42372 0 548900 -379.42393 -379.42393 1.3401629 2.6889237 2.279331 -0.94776605 -379.42393 0 549000 -379.42394 -379.42394 0.25063912 0.23151329 0.36932358 0.15108048 -379.42394 0 549100 -379.42394 -379.42394 0.0021440315 0.0086986841 -0.0103555 0.0080889102 -379.42394 0 549200 -379.42394 -379.42394 -0.00059692915 -0.0016444396 0.00024892046 -0.00039526828 -379.42394 0 549300 -379.42394 -379.42394 -3.5667088e-08 1.8010722e-07 -3.1329186e-07 2.6183377e-08 -379.42394 0 549358 -379.42394 -379.42394 -7.1210902e-10 2.673862e-09 1.3490836e-09 -6.1592727e-09 -379.42394 0 Loop time of 1.54634 on 1 procs for 558 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 = -379.423723778 -379.423935144 -379.423935144 Force two-norm initial, final = 0.231043 1.34907e-11 Force max component initial, final = 0.211347 5.38557e-12 Final line search alpha, max atom move = 1 5.38557e-12 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3442 | 1.3442 | 1.3442 | 0.0 | 86.93 Neigh | 0.08859 | 0.08859 | 0.08859 | 0.0 | 5.73 Comm | 0.024775 | 0.024775 | 0.024775 | 0.0 | 1.60 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.04 Other | | 0.08799 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 549358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549358 -379.43092 -379.43092 100.0953 122.23422 14.534282 163.51738 -379.43092 0 549400 -379.43099 -379.43099 3.083221 19.765803 -23.432927 12.916787 -379.43099 0 549500 -379.43099 -379.43099 0.28630048 0.37623056 0.45338519 0.029285692 -379.43099 0 549600 -379.43099 -379.43099 -0.15060107 0.018214647 -0.055062021 -0.41495585 -379.43099 0 549636 -379.43099 -379.43099 -0.025990348 0.046152145 -0.0076094477 -0.11651374 -379.43099 0 Loop time of 0.738874 on 1 procs for 278 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 = -379.430920476 -379.430992044 -379.430992044 Force two-norm initial, final = 0.179763 0.000117576 Force max component initial, final = 0.142999 0.000101895 Final line search alpha, max atom move = 1 0.000101895 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58776 | 0.58776 | 0.58776 | 0.0 | 79.55 Neigh | 0.03261 | 0.03261 | 0.03261 | 0.0 | 4.41 Comm | 0.026656 | 0.026656 | 0.026656 | 0.0 | 3.61 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.04 Other | | 0.09143 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 549636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549636 -379.46315 -379.46315 93.969649 270.0816 -11.704396 23.531744 -379.46315 0 549700 -379.46324 -379.46324 -4.5709123 -5.4792753 -4.4814717 -3.7519901 -379.46324 0 549800 -379.46325 -379.46325 3.9239621 3.9777628 3.3576323 4.4364913 -379.46325 0 549900 -379.46325 -379.46325 -0.31070604 -0.42026741 -0.30914375 -0.20270696 -379.46325 0 550000 -379.46325 -379.46325 -0.0004993579 0.00034802989 -0.013709711 0.011863607 -379.46325 0 550100 -379.46325 -379.46325 -7.1983572e-06 -7.822553e-06 -4.0219389e-06 -9.7505797e-06 -379.46325 0 550200 -379.46325 -379.46325 -1.263133e-07 1.2916667e-06 5.0729908e-07 -2.1779057e-06 -379.46325 0 550300 -379.46325 -379.46325 7.3546896e-09 8.275655e-09 8.5528955e-09 5.2355183e-09 -379.46325 0 550400 -379.46325 -379.46325 1.1392101e-09 1.5984029e-09 4.4570432e-10 1.3735231e-09 -379.46325 0 550407 -379.46325 -379.46325 -3.2958551e-09 2.5253095e-09 -7.0206323e-09 -5.3922425e-09 -379.46325 0 Loop time of 2.09051 on 1 procs for 771 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 = -379.463151396 -379.463247756 -379.463247756 Force two-norm initial, final = 0.239389 8.16214e-12 Force max component initial, final = 0.236215 6.14094e-12 Final line search alpha, max atom move = 1 6.14094e-12 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8811 | 1.8811 | 1.8811 | 0.0 | 89.98 Neigh | 0.037943 | 0.037943 | 0.037943 | 0.0 | 1.81 Comm | 0.030777 | 0.030777 | 0.030777 | 0.0 | 1.47 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00088835 | 0.00088835 | 0.00088835 | 0.0 | 0.04 Other | | 0.1396 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 550407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550407 -379.51863 -379.51863 -0.14101395 242.60972 -43.820828 -199.21194 -379.51863 0 550500 -379.51927 -379.51927 -6.89146 4.5892734 -1.1457971 -24.117856 -379.51927 0 550600 -379.51928 -379.51928 0.82559361 1.4162499 4.3520426 -3.2915116 -379.51928 0 550700 -379.51928 -379.51928 -0.31297511 -0.072401078 -0.43879846 -0.42772578 -379.51928 0 550800 -379.51928 -379.51928 0.27569084 0.35856407 0.24413939 0.22436906 -379.51928 0 550900 -379.51928 -379.51928 -0.00045919476 -0.00055623435 -0.00048671433 -0.00033463559 -379.51928 0 551000 -379.51928 -379.51928 4.8071768e-05 3.4944767e-05 0.00010229003 6.9805099e-06 -379.51928 0 551007 -379.51928 -379.51928 5.4525677e-05 5.9610956e-05 3.6342405e-05 6.7623671e-05 -379.51928 0 Loop time of 1.75817 on 1 procs for 600 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.518627547 -379.519278728 -379.519278728 Force two-norm initial, final = 0.286499 8.79831e-08 Force max component initial, final = 0.212195 5.91503e-08 Final line search alpha, max atom move = 1 5.91503e-08 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5056 | 1.5056 | 1.5056 | 0.0 | 85.63 Neigh | 0.087453 | 0.087453 | 0.087453 | 0.0 | 4.97 Comm | 0.027742 | 0.027742 | 0.027742 | 0.0 | 1.58 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.01 Modify | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.04 Other | | 0.1365 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 551007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551007 -379.59835 -379.59835 -170.11843 45.774149 -84.765639 -471.3638 -379.59835 0 551100 -379.60045 -379.60045 15.439301 -18.703972 55.464719 9.5571573 -379.60045 0 551200 -379.60049 -379.60049 0.90798137 3.4297149 -3.6441415 2.9383707 -379.60049 0 551300 -379.60049 -379.60049 -0.18186609 0.47931224 -0.43893341 -0.58597709 -379.60049 0 551400 -379.60049 -379.60049 -0.15895517 0.21946766 -0.62937103 -0.06696213 -379.60049 0 551500 -379.60049 -379.60049 -0.00055539618 -0.002711994 0.0015314952 -0.00048568969 -379.60049 0 551600 -379.60049 -379.60049 -7.8805255e-06 -7.9768779e-06 -2.2246664e-05 6.5819657e-06 -379.60049 0 551700 -379.60049 -379.60049 -5.5484127e-07 -7.2729024e-07 -4.7122506e-07 -4.6600852e-07 -379.60049 0 551800 -379.60049 -379.60049 5.8014264e-09 8.1655926e-09 4.0073315e-09 5.2313551e-09 -379.60049 0 551900 -379.60049 -379.60049 -3.6701418e-09 -1.0153264e-08 -6.1033035e-09 5.2461421e-09 -379.60049 0 551921 -379.60049 -379.60049 -2.0521811e-08 -3.1655893e-09 -2.34754e-08 -3.4924443e-08 -379.60049 0 Loop time of 2.0069 on 1 procs for 914 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 = -379.598351599 -379.600489821 -379.600489821 Force two-norm initial, final = 0.439635 3.91577e-11 Force max component initial, final = 0.412223 3.05431e-11 Final line search alpha, max atom move = 1 3.05431e-11 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7576 | 1.7576 | 1.7576 | 0.0 | 87.58 Neigh | 0.078334 | 0.078334 | 0.078334 | 0.0 | 3.90 Comm | 0.043326 | 0.043326 | 0.043326 | 0.0 | 2.16 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.0010879 | 0.0010879 | 0.0010879 | 0.0 | 0.05 Other | | 0.1263 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 Neighbor list builds = 94 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 551921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551921 -379.7038 -379.7038 -227.99149 42.478284 -101.69798 -624.75478 -379.7038 0 552000 -379.70695 -379.70695 -18.932056 -34.829749 -6.334643 -15.631776 -379.70695 0 552100 -379.70698 -379.70698 0.025538395 0.028584961 -0.24857031 0.29660053 -379.70698 0 552200 -379.70698 -379.70698 -0.17358329 0.12117278 -0.5749598 -0.066962849 -379.70698 0 552300 -379.70698 -379.70698 -0.017257815 -0.015098933 -0.018907601 -0.01776691 -379.70698 0 552382 -379.70698 -379.70698 0.00014268589 0.00014617412 0.00013134336 0.00015054018 -379.70698 0 Loop time of 1.70908 on 1 procs for 461 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 = -379.703798642 -379.706976014 -379.706976014 Force two-norm initial, final = 0.577383 2.1659e-07 Force max component initial, final = 0.54619 1.31615e-07 Final line search alpha, max atom move = 1 1.31615e-07 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5211 | 1.5211 | 1.5211 | 0.0 | 89.00 Neigh | 0.074528 | 0.074528 | 0.074528 | 0.0 | 4.36 Comm | 0.023527 | 0.023527 | 0.023527 | 0.0 | 1.38 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.00 Modify | 0.00054169 | 0.00054169 | 0.00054169 | 0.0 | 0.03 Other | | 0.08932 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 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 : 552382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552382 -379.82872 -379.82872 -158.58389 231.59671 -82.594427 -624.75395 -379.82872 0 552400 -379.83093 -379.83093 -19.125844 83.302504 -13.031025 -127.64901 -379.83093 0 552500 -379.83163 -379.83163 0.33863416 4.0514354 -7.8930549 4.857522 -379.83163 0 552600 -379.83163 -379.83163 3.9560794 3.4613899 5.0068899 3.3999583 -379.83163 0 552700 -379.83163 -379.83163 1.8828718 1.8455903 1.9150156 1.8880095 -379.83163 0 552800 -379.83163 -379.83163 0.62189448 1.2746693 -0.45630393 1.047318 -379.83163 0 552900 -379.83163 -379.83163 0.06900079 0.15664978 0.064620846 -0.014268261 -379.83163 0 552974 -379.83163 -379.83163 0.010882228 -0.005583403 0.022515314 0.015714772 -379.83163 0 Loop time of 1.26743 on 1 procs for 592 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 = -379.82872265 -379.831632701 -379.831632701 Force two-norm initial, final = 0.608933 2.53744e-05 Force max component initial, final = 0.545986 1.96732e-05 Final line search alpha, max atom move = 1 1.96732e-05 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0981 | 1.0981 | 1.0981 | 0.0 | 86.64 Neigh | 0.066905 | 0.066905 | 0.066905 | 0.0 | 5.28 Comm | 0.02704 | 0.02704 | 0.02704 | 0.0 | 2.13 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.05 Other | | 0.07461 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 552974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552974 -379.96056 -379.96056 -46.00793 434.08604 -43.718155 -528.39168 -379.96056 0 553000 -379.9624 -379.9624 -5.9226304 -26.093789 51.207097 -42.881199 -379.9624 0 553100 -379.96258 -379.96258 2.5264397 1.6710511 2.06296 3.8453082 -379.96258 0 553200 -379.96258 -379.96258 0.82048821 0.52519535 1.5781763 0.35809299 -379.96258 0 553300 -379.96258 -379.96258 0.026021078 0.032402085 0.023766237 0.021894911 -379.96258 0 553400 -379.96258 -379.96258 2.809134e-05 -0.00012667746 -0.00010521809 0.00031616957 -379.96258 0 553500 -379.96258 -379.96258 2.361542e-06 2.4161874e-06 8.0941831e-07 3.8590202e-06 -379.96258 0 553600 -379.96258 -379.96258 -7.8626528e-08 -1.2652818e-07 -3.4978863e-08 -7.4372537e-08 -379.96258 0 553681 -379.96258 -379.96258 -7.7075665e-12 1.5365689e-09 2.5067384e-10 -1.8103654e-09 -379.96258 0 Loop time of 1.45768 on 1 procs for 707 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 = -379.960563194 -379.962577272 -379.962577272 Force two-norm initial, final = 0.615541 4.55255e-12 Force max component initial, final = 0.461653 1.58203e-12 Final line search alpha, max atom move = 1 1.58203e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2763 | 1.2763 | 1.2763 | 0.0 | 87.56 Neigh | 0.046475 | 0.046475 | 0.046475 | 0.0 | 3.19 Comm | 0.045433 | 0.045433 | 0.045433 | 0.0 | 3.12 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.05 Other | | 0.08848 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 553681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553681 -380.08689 -380.08689 26.811162 497.04725 -13.322216 -403.29155 -380.08689 0 553700 -380.08792 -380.08792 23.776755 40.830416 6.4838896 24.015959 -380.08792 0 553800 -380.08804 -380.08804 -4.095103 -10.960406 1.5530128 -2.8779159 -380.08804 0 553900 -380.08805 -380.08805 3.0972903 1.0712646 3.6547036 4.5659026 -380.08805 0 554000 -380.08805 -380.08805 -0.0078190719 0.0060193203 -0.02332013 -0.0061564061 -380.08805 0 554086 -380.08805 -380.08805 0.010952488 0.021494968 0.011168972 0.00019352402 -380.08805 0 Loop time of 0.822404 on 1 procs for 405 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.086888758 -380.088045302 -380.088045302 Force two-norm initial, final = 0.57044 2.16663e-05 Force max component initial, final = 0.434216 1.87706e-05 Final line search alpha, max atom move = 1 1.87706e-05 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69004 | 0.69004 | 0.69004 | 0.0 | 83.91 Neigh | 0.062435 | 0.062435 | 0.062435 | 0.0 | 7.59 Comm | 0.019695 | 0.019695 | 0.019695 | 0.0 | 2.39 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.06 Other | | 0.04965 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 554086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554086 -380.19979 -380.19979 37.595661 408.10953 1.9081082 -297.23065 -380.19979 0 554100 -380.20027 -380.20027 4.7096045 2.323744 -9.1519216 20.956991 -380.20027 0 554200 -380.20035 -380.20035 -2.5649942 -8.3300208 -0.39404998 1.0290883 -380.20035 0 554300 -380.20035 -380.20035 -1.5037362 -3.6415466 1.0645344 -1.9341965 -380.20035 0 554400 -380.20035 -380.20035 1.4061111 1.1507122 1.9206814 1.1469397 -380.20035 0 554500 -380.20035 -380.20035 -0.11441276 -0.10455007 -0.17315597 -0.065532245 -380.20035 0 554600 -380.20035 -380.20035 0.010961629 0.018729902 0.010953363 0.0032016225 -380.20035 0 554700 -380.20035 -380.20035 -3.9981559e-06 -4.475423e-07 1.1367687e-05 -2.2914613e-05 -380.20035 0 554800 -380.20035 -380.20035 -1.3190188e-05 -1.9660398e-05 -9.2307736e-07 -1.8987089e-05 -380.20035 0 554900 -380.20035 -380.20035 -2.7273116e-08 4.6652813e-09 -8.579351e-08 -6.9112041e-10 -380.20035 0 555000 -380.20035 -380.20035 1.5356373e-09 1.5389861e-09 9.3433668e-10 2.133589e-09 -380.20035 0 555004 -380.20035 -380.20035 3.7399011e-09 2.6448736e-09 4.5050473e-09 4.0697823e-09 -380.20035 0 Loop time of 2.3446 on 1 procs for 918 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 = -380.199787241 -380.200350671 -380.200350671 Force two-norm initial, final = 0.447868 6.61344e-12 Force max component initial, final = 0.356511 3.93584e-12 Final line search alpha, max atom move = 1 3.93584e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0408 | 2.0408 | 2.0408 | 0.0 | 87.04 Neigh | 0.090664 | 0.090664 | 0.090664 | 0.0 | 3.87 Comm | 0.069914 | 0.069914 | 0.069914 | 0.0 | 2.98 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.01 Modify | 0.0011311 | 0.0011311 | 0.0011311 | 0.0 | 0.05 Other | | 0.1418 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 555004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555004 -380.29558 -380.29558 25.522378 306.25653 40.68273 -270.37212 -380.29558 0 555100 -380.29592 -380.29592 -4.8495577 -1.5357985 -3.745857 -9.2670175 -380.29592 0 555200 -380.29592 -380.29592 -0.61883147 -0.2886077 0.6752138 -2.2431005 -380.29592 0 555300 -380.29592 -380.29592 0.0058569794 0.0085744944 -6.9847208e-05 0.0090662911 -380.29592 0 555400 -380.29592 -380.29592 0.0001147124 0.0014082489 -0.0040973536 0.003033242 -380.29592 0 555500 -380.29592 -380.29592 -3.4493284e-06 1.0686106e-05 1.9173832e-05 -4.0207923e-05 -380.29592 0 555600 -380.29592 -380.29592 4.2244264e-07 3.5056699e-07 2.2748491e-07 6.8927603e-07 -380.29592 0 555700 -380.29592 -380.29592 3.3800667e-08 2.4037662e-08 1.3125877e-07 -5.3894436e-08 -380.29592 0 555751 -380.29592 -380.29592 9.7773105e-09 1.1297922e-08 1.092124e-08 7.1127692e-09 -380.29592 0 Loop time of 1.65365 on 1 procs for 747 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 = -380.295576327 -380.295918192 -380.295918192 Force two-norm initial, final = 0.362627 2.06477e-11 Force max component initial, final = 0.267535 9.86729e-12 Final line search alpha, max atom move = 1 9.86729e-12 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4655 | 1.4655 | 1.4655 | 0.0 | 88.62 Neigh | 0.023512 | 0.023512 | 0.023512 | 0.0 | 1.42 Comm | 0.048457 | 0.048457 | 0.048457 | 0.0 | 2.93 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00092411 | 0.00092411 | 0.00092411 | 0.0 | 0.06 Other | | 0.115 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 555751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555751 -380.37324 -380.37324 -2.851853 193.29219 96.42909 -298.27684 -380.37324 0 555800 -380.37356 -380.37356 -10.030295 -22.508185 -9.4505572 1.8678584 -380.37356 0 555900 -380.37357 -380.37357 -1.7849742 -0.91307201 -1.5107194 -2.9311312 -380.37357 0 556000 -380.37357 -380.37357 0.21940464 0.21877948 0.12216584 0.31726861 -380.37357 0 556060 -380.37357 -380.37357 -0.020971386 0.080278446 -0.013950001 -0.1292426 -380.37357 0 Loop time of 1.06144 on 1 procs for 309 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 = -380.373242376 -380.373572589 -380.373572589 Force two-norm initial, final = 0.325059 0.000138711 Force max component initial, final = 0.260563 0.000112921 Final line search alpha, max atom move = 1 0.000112921 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92827 | 0.92827 | 0.92827 | 0.0 | 87.45 Neigh | 0.057392 | 0.057392 | 0.057392 | 0.0 | 5.41 Comm | 0.016623 | 0.016623 | 0.016623 | 0.0 | 1.57 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Modify | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.04 Other | | 0.05866 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35954 ave 35954 max 35954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35954 Ave neighs/atom = 309.948 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 : 556060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556060 -380.4324 -380.4324 -23.848701 66.050594 158.58048 -296.17718 -380.4324 0 556100 -380.4327 -380.4327 33.483364 -0.074756457 12.264575 88.260274 -380.4327 0 556200 -380.43272 -380.43272 -2.7542909 -0.92187449 -4.1099184 -3.2310797 -380.43272 0 556300 -380.43272 -380.43272 -0.034966618 -0.01875966 -0.10431235 0.018172152 -380.43272 0 556400 -380.43272 -380.43272 0.00035818546 -0.0022906076 0.0029284353 0.00043672863 -380.43272 0 556500 -380.43272 -380.43272 -2.0174325e-07 -1.074901e-05 1.2838957e-06 8.859885e-06 -380.43272 0 556541 -380.43272 -380.43272 5.3189974e-07 1.40789e-06 9.9948107e-07 -8.1167181e-07 -380.43272 0 Loop time of 1.09553 on 1 procs for 481 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 = -380.4324007 -380.432723006 -380.432723006 Force two-norm initial, final = 0.302364 1.68979e-09 Force max component initial, final = 0.258721 1.22971e-09 Final line search alpha, max atom move = 1 1.22971e-09 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94526 | 0.94526 | 0.94526 | 0.0 | 86.28 Neigh | 0.034492 | 0.034492 | 0.034492 | 0.0 | 3.15 Comm | 0.050125 | 0.050125 | 0.050125 | 0.0 | 4.58 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.05 Other | | 0.06495 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35962 ave 35962 max 35962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35962 Ave neighs/atom = 310.017 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 : 556541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556541 -380.47194 -380.47194 -24.450045 -54.15776 220.50766 -239.70004 -380.47194 0 556600 -380.47216 -380.47216 10.859528 19.471816 19.288534 -6.1817652 -380.47216 0 556700 -380.47217 -380.47217 -0.95453896 -2.4747055 -1.2690348 0.8801234 -380.47217 0 556800 -380.47217 -380.47217 -0.42612421 -0.61053361 0.44519729 -1.1130363 -380.47217 0 556900 -380.47217 -380.47217 0.017872302 0.018462349 0.022869058 0.012285498 -380.47217 0 557000 -380.47217 -380.47217 6.7123921e-05 0.00011361404 0.00021556483 -0.00012780711 -380.47217 0 557100 -380.47217 -380.47217 4.5591605e-08 3.2663789e-10 2.7307365e-08 1.0914081e-07 -380.47217 0 557200 -380.47217 -380.47217 3.4447075e-09 6.3753838e-09 9.2617194e-09 -5.3029806e-09 -380.47217 0 557231 -380.47217 -380.47217 1.2190365e-09 3.5631537e-10 2.1378225e-09 1.1629717e-09 -380.47217 0 Loop time of 2.14515 on 1 procs for 690 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 = -380.471936157 -380.472173983 -380.472173983 Force two-norm initial, final = 0.290945 2.50513e-12 Force max component initial, final = 0.209377 1.86701e-12 Final line search alpha, max atom move = 1 1.86701e-12 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8328 | 1.8328 | 1.8328 | 0.0 | 85.44 Neigh | 0.072865 | 0.072865 | 0.072865 | 0.0 | 3.40 Comm | 0.032214 | 0.032214 | 0.032214 | 0.0 | 1.50 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00082016 | 0.00082016 | 0.00082016 | 0.0 | 0.04 Other | | 0.2062 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36002 ave 36002 max 36002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36002 Ave neighs/atom = 310.362 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 : 557231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557231 -380.49029 -380.49029 -13.874174 -167.4363 271.71055 -145.89678 -380.49029 0 557300 -380.49041 -380.49041 2.093476 -5.5631312 4.9955143 6.8480448 -380.49041 0 557400 -380.49042 -380.49042 -0.91865195 -1.168763 -1.0329722 -0.55422058 -380.49042 0 557500 -380.49042 -380.49042 -0.042470831 -0.050546507 -0.073141838 -0.0037241495 -380.49042 0 557600 -380.49042 -380.49042 -0.0083497665 -0.0031536243 0.00088877404 -0.022784449 -380.49042 0 557700 -380.49042 -380.49042 -0.0053091511 -0.0056371359 -0.0072695497 -0.0030207678 -380.49042 0 557800 -380.49042 -380.49042 -9.8243827e-05 0.00010169332 0.00017766968 -0.00057409448 -380.49042 0 557900 -380.49042 -380.49042 -1.1213782e-06 -1.8836193e-06 -1.9478604e-08 -1.4610367e-06 -380.49042 0 558000 -380.49042 -380.49042 -2.9176186e-07 -1.340622e-07 -4.1405473e-07 -3.2716864e-07 -380.49042 0 558072 -380.49042 -380.49042 4.7776275e-09 -8.4641699e-09 -3.3821338e-09 2.6179186e-08 -380.49042 0 Loop time of 1.54191 on 1 procs for 841 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.490285393 -380.490418352 -380.490418352 Force two-norm initial, final = 0.307803 2.56602e-11 Force max component initial, final = 0.237328 2.28681e-11 Final line search alpha, max atom move = 1 2.28681e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3797 | 1.3797 | 1.3797 | 0.0 | 89.48 Neigh | 0.020651 | 0.020651 | 0.020651 | 0.0 | 1.34 Comm | 0.034741 | 0.034741 | 0.034741 | 0.0 | 2.25 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.01 Modify | 0.00096631 | 0.00096631 | 0.00096631 | 0.0 | 0.06 Other | | 0.1056 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35994 ave 35994 max 35994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35994 Ave neighs/atom = 310.293 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 : 558072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558072 -380.48592 -380.48592 0.30361897 -258.28697 297.45596 -38.258139 -380.48592 0 558100 -380.486 -380.486 2.1552614 0.20461541 3.0335213 3.2276475 -380.486 0 558200 -380.486 -380.486 -1.0910387 -1.2387212 -0.67354517 -1.3608497 -380.486 0 558300 -380.486 -380.486 -0.46919719 -0.64856902 0.22237484 -0.98139738 -380.486 0 558400 -380.486 -380.486 -0.00025154043 0.001421914 -0.0013470717 -0.00082946362 -380.486 0 558476 -380.486 -380.486 -0.00020385213 -0.000722789 0.00045903572 -0.00034780311 -380.486 0 Loop time of 0.750121 on 1 procs for 404 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.485921664 -380.4859998 -380.4859998 Force two-norm initial, final = 0.346155 9.23056e-07 Force max component initial, final = 0.25981 6.31438e-07 Final line search alpha, max atom move = 1 6.31438e-07 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67203 | 0.67203 | 0.67203 | 0.0 | 89.59 Neigh | 0.009825 | 0.009825 | 0.009825 | 0.0 | 1.31 Comm | 0.016963 | 0.016963 | 0.016963 | 0.0 | 2.26 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.07 Other | | 0.0507 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35998 ave 35998 max 35998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35998 Ave neighs/atom = 310.328 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 558476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558476 -380.45805 -380.45805 -4.2378045 -336.08942 269.53158 53.84443 -380.45805 0 558500 -380.45812 -380.45812 -3.7778393 -2.3150104 -7.877188 -1.1413195 -380.45812 0 558600 -380.45812 -380.45812 -0.61907367 -0.69844921 0.1269106 -1.2856824 -380.45812 0 558700 -380.45812 -380.45812 0.66212748 0.60413706 0.54909908 0.83314629 -380.45812 0 558800 -380.45812 -380.45812 0.11301777 0.30285252 0.13085992 -0.094659128 -380.45812 0 558900 -380.45812 -380.45812 0.19141305 0.3924423 0.019761944 0.1620349 -380.45812 0 559000 -380.45812 -380.45812 0.045816032 0.025689264 0.086671043 0.025087789 -380.45812 0 559040 -380.45812 -380.45812 0.038343442 0.087577264 0.013073249 0.014379812 -380.45812 0 Loop time of 1.0661 on 1 procs for 564 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.458048964 -380.458124632 -380.458124632 Force two-norm initial, final = 0.379437 7.85899e-05 Force max component initial, final = 0.293552 7.65121e-05 Final line search alpha, max atom move = 1 7.65121e-05 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9601 | 0.9601 | 0.9601 | 0.0 | 90.06 Neigh | 0.0078278 | 0.0078278 | 0.0078278 | 0.0 | 0.73 Comm | 0.023368 | 0.023368 | 0.023368 | 0.0 | 2.19 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.06 Other | | 0.07402 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35994 ave 35994 max 35994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35994 Ave neighs/atom = 310.293 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 : 559040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559040 -380.40808 -380.40808 -27.661867 -409.74508 188.88607 137.8734 -380.40808 0 559100 -380.40818 -380.40818 1.3477732 3.1785706 0.55885476 0.30589434 -380.40818 0 559200 -380.40818 -380.40818 0.128433 0.18880475 1.6639275 -1.4674332 -380.40818 0 559300 -380.40818 -380.40818 -0.29912587 0.57832689 0.23571266 -1.7114172 -380.40818 0 559400 -380.40818 -380.40818 0.53455517 0.77005606 0.67672704 0.15688239 -380.40818 0 559500 -380.40818 -380.40818 -0.01134647 -0.042440219 -0.0059092573 0.014310065 -380.40818 0 559600 -380.40818 -380.40818 -1.3429764e-05 4.4702507e-05 -3.298478e-05 -5.200702e-05 -380.40818 0 559700 -380.40818 -380.40818 -3.0211823e-06 -9.8410429e-07 -4.3585579e-06 -3.7208848e-06 -380.40818 0 559800 -380.40818 -380.40818 2.3078509e-07 2.2499969e-07 1.8095896e-07 2.8639662e-07 -380.40818 0 559900 -380.40818 -380.40818 9.8382416e-10 -4.0170934e-09 -1.3696393e-09 8.3382052e-09 -380.40818 0 560000 -380.40818 -380.40818 -7.5485264e-09 -8.8271582e-09 -1.0908803e-08 -2.9096185e-09 -380.40818 0 560034 -380.40818 -380.40818 -1.7034021e-09 -2.318131e-09 -4.8607588e-10 -2.3059994e-09 -380.40818 0 Loop time of 2.67018 on 1 procs for 994 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 = -380.408080556 -380.408183717 -380.408183717 Force two-norm initial, final = 0.412323 3.20087e-12 Force max component initial, final = 0.357883 2.02526e-12 Final line search alpha, max atom move = 1 2.02526e-12 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4744 | 2.4744 | 2.4744 | 0.0 | 92.67 Neigh | 0.011003 | 0.011003 | 0.011003 | 0.0 | 0.41 Comm | 0.041302 | 0.041302 | 0.041302 | 0.0 | 1.55 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.0011287 | 0.0011287 | 0.0011287 | 0.0 | 0.04 Other | | 0.1421 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35986 ave 35986 max 35986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35986 Ave neighs/atom = 310.224 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 : 560034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560034 -380.33977 -380.33977 -10.353963 -423.26625 123.97277 268.23159 -380.33977 0 560100 -380.34 -380.34 -3.9142297 -3.7609596 -4.4771534 -3.5045762 -380.34 0 560200 -380.34001 -380.34001 0.021912178 -0.071714661 -0.067746029 0.20519722 -380.34001 0 560300 -380.34001 -380.34001 0.038396141 0.008821196 -0.012685855 0.11905308 -380.34001 0 560313 -380.34001 -380.34001 0.082055837 0.080210232 0.052994871 0.11296241 -380.34001 0 Loop time of 0.550436 on 1 procs for 279 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.339770681 -380.340006774 -380.340006774 Force two-norm initial, final = 0.452256 0.000129857 Force max component initial, final = 0.369685 9.86463e-05 Final line search alpha, max atom move = 1 9.86463e-05 Iterations, force evaluations = 279 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47242 | 0.47242 | 0.47242 | 0.0 | 85.83 Neigh | 0.028774 | 0.028774 | 0.028774 | 0.0 | 5.23 Comm | 0.012956 | 0.012956 | 0.012956 | 0.0 | 2.35 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00034356 | 0.00034356 | 0.00034356 | 0.0 | 0.06 Other | | 0.03587 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35978 ave 35978 max 35978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35978 Ave neighs/atom = 310.155 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 : 560313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560313 -380.25883 -380.25883 28.176356 -417.2719 79.17504 422.62592 -380.25883 0 560400 -380.25945 -380.25945 0.012522734 0.16158284 -2.2496722 2.1256575 -380.25945 0 560500 -380.25945 -380.25945 0.10173924 -0.46473518 0.77565628 -0.0057033943 -380.25945 0 560600 -380.25945 -380.25945 -0.0022685084 -0.09413103 0.068700924 0.018624581 -380.25945 0 560647 -380.25945 -380.25945 0.034004466 0.064998639 0.041301972 -0.0042872135 -380.25945 0 Loop time of 0.675118 on 1 procs for 334 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.258826257 -380.259452872 -380.259452872 Force two-norm initial, final = 0.528476 6.85731e-05 Force max component initial, final = 0.369122 5.67872e-05 Final line search alpha, max atom move = 1 5.67872e-05 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57461 | 0.57461 | 0.57461 | 0.0 | 85.11 Neigh | 0.039939 | 0.039939 | 0.039939 | 0.0 | 5.92 Comm | 0.016208 | 0.016208 | 0.016208 | 0.0 | 2.40 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.06 Other | | 0.04389 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35970 ave 35970 max 35970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35970 Ave neighs/atom = 310.086 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 : 560647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560647 -380.17351 -380.17351 89.443015 -324.18325 66.857042 525.65526 -380.17351 0 560700 -380.17458 -380.17458 31.377799 46.016327 0.054546961 48.062522 -380.17458 0 560800 -380.1746 -380.1746 0.046486764 4.801254 -3.8649177 -0.79687602 -380.1746 0 560900 -380.1746 -380.1746 0.23605305 -0.89446762 -0.015224164 1.6178509 -380.1746 0 561000 -380.1746 -380.1746 0.044050172 0.61767499 -0.45617911 -0.029345363 -380.1746 0 561100 -380.1746 -380.1746 -0.0089424278 -0.011469816 -0.032627736 0.017270268 -380.1746 0 561200 -380.1746 -380.1746 -0.00014436115 -0.00026292201 -0.00096557242 0.00079541098 -380.1746 0 561300 -380.1746 -380.1746 -1.0152098e-06 -5.9242096e-08 -1.4272835e-06 -1.5591038e-06 -380.1746 0 561400 -380.1746 -380.1746 7.8547415e-08 -3.1888534e-08 -2.0069486e-07 4.6822564e-07 -380.1746 0 561437 -380.1746 -380.1746 2.3195184e-09 2.4687345e-09 2.9597619e-09 1.5300588e-09 -380.1746 0 Loop time of 2.30181 on 1 procs for 790 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 = -380.173514405 -380.174601318 -380.174601318 Force two-norm initial, final = 0.552712 5.60212e-12 Force max component initial, final = 0.459117 2.58522e-12 Final line search alpha, max atom move = 1 2.58522e-12 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9928 | 1.9928 | 1.9928 | 0.0 | 86.58 Neigh | 0.066516 | 0.066516 | 0.066516 | 0.0 | 2.89 Comm | 0.036941 | 0.036941 | 0.036941 | 0.0 | 1.60 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.01 Modify | 0.00094914 | 0.00094914 | 0.00094914 | 0.0 | 0.04 Other | | 0.2044 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 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 : 561437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561437 -380.0938 -380.0938 134.56731 -196.06234 75.373033 524.39124 -380.0938 0 561500 -380.09499 -380.09499 -14.331945 -29.28916 -5.1294455 -8.5772282 -380.09499 0 561600 -380.095 -380.095 -0.63364817 -0.97447293 -1.4885756 0.56210404 -380.095 0 561700 -380.095 -380.095 0.35568353 0.13903853 0.72561419 0.20239787 -380.095 0 561800 -380.095 -380.095 0.033232097 0.0095433478 0.041992498 0.048160446 -380.095 0 561900 -380.095 -380.095 -5.0513298e-06 7.872801e-05 5.3227473e-05 -0.00014710947 -380.095 0 562000 -380.095 -380.095 6.011554e-08 1.2481543e-07 1.0151976e-07 -4.5988569e-08 -380.095 0 562100 -380.095 -380.095 7.6338013e-08 6.2844864e-08 9.8017774e-08 6.8151402e-08 -380.095 0 562144 -380.095 -380.095 4.1184798e-09 4.5928668e-09 4.0715627e-09 3.6910098e-09 -380.095 0 Loop time of 1.91381 on 1 procs for 707 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 = -380.093801437 -380.095003171 -380.095003171 Force two-norm initial, final = 0.50667 7.65075e-12 Force max component initial, final = 0.458046 4.01271e-12 Final line search alpha, max atom move = 1 4.01271e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6181 | 1.6181 | 1.6181 | 0.0 | 84.55 Neigh | 0.098152 | 0.098152 | 0.098152 | 0.0 | 5.13 Comm | 0.051542 | 0.051542 | 0.051542 | 0.0 | 2.69 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.01 Modify | 0.00085926 | 0.00085926 | 0.00085926 | 0.0 | 0.04 Other | | 0.145 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 562144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562144 -380.02663 -380.02663 74.08335 -241.12025 70.309969 393.06033 -380.02663 0 562200 -380.02738 -380.02738 19.530287 29.595402 36.059336 -7.0638785 -380.02738 0 562300 -380.02739 -380.02739 2.3782627 4.4589382 2.6455421 0.030307728 -380.02739 0 562400 -380.02739 -380.02739 -0.33304075 -2.2629844 -1.2178115 2.4816736 -380.02739 0 562500 -380.02739 -380.02739 -0.022296749 -0.11790081 0.28049047 -0.22947991 -380.02739 0 562600 -380.02739 -380.02739 -0.086628531 -0.15652333 -0.083453871 -0.019908388 -380.02739 0 562700 -380.02739 -380.02739 -3.3140735e-05 -3.3952703e-05 4.6196291e-06 -7.0089131e-05 -380.02739 0 562800 -380.02739 -380.02739 -0.00010575197 -5.3562482e-05 -0.00011524175 -0.00014845169 -380.02739 0 562900 -380.02739 -380.02739 6.1103841e-07 8.2074371e-07 3.3390202e-07 6.7846951e-07 -380.02739 0 563000 -380.02739 -380.02739 2.0599055e-08 2.2378846e-08 3.9671246e-08 -2.529266e-10 -380.02739 0 563008 -380.02739 -380.02739 2.5056729e-09 -9.5876211e-09 2.0739482e-09 1.5030691e-08 -380.02739 0 Loop time of 1.97176 on 1 procs for 864 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.026632213 -380.027392013 -380.027392013 Force two-norm initial, final = 0.417895 1.72837e-11 Force max component initial, final = 0.343368 1.31288e-11 Final line search alpha, max atom move = 1 1.31288e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7892 | 1.7892 | 1.7892 | 0.0 | 90.74 Neigh | 0.030272 | 0.030272 | 0.030272 | 0.0 | 1.54 Comm | 0.035342 | 0.035342 | 0.035342 | 0.0 | 1.79 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.00096083 | 0.00096083 | 0.00096083 | 0.0 | 0.05 Other | | 0.1158 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 563008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563008 -379.97412 -379.97412 -19.953252 -333.12652 48.066327 225.20043 -379.97412 0 563100 -379.97441 -379.97441 -0.47068616 -0.9037166 -0.66369499 0.1553531 -379.97441 0 563200 -379.97441 -379.97441 0.9783501 0.53281346 1.5641515 0.83808538 -379.97441 0 563300 -379.97441 -379.97441 -0.50064002 -0.30742335 -1.1351379 -0.059358852 -379.97441 0 563400 -379.97441 -379.97441 -0.0054976295 -0.0013410218 -0.019141285 0.0039894183 -379.97441 0 563500 -379.97441 -379.97441 -0.0014213583 -0.002202866 -0.0013999808 -0.00066122821 -379.97441 0 563527 -379.97441 -379.97441 0.00021490596 0.00067793456 0.00033649011 -0.0003697068 -379.97441 0 Loop time of 1.35808 on 1 procs for 519 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 = -379.974116785 -379.974410291 -379.974410291 Force two-norm initial, final = 0.358129 9.38119e-07 Force max component initial, final = 0.291029 5.92373e-07 Final line search alpha, max atom move = 1 5.92373e-07 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1711 | 1.1711 | 1.1711 | 0.0 | 86.23 Neigh | 0.043461 | 0.043461 | 0.043461 | 0.0 | 3.20 Comm | 0.043306 | 0.043306 | 0.043306 | 0.0 | 3.19 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.04 Other | | 0.09949 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5963 ave 5963 max 5963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 563527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563527 -379.93951 -379.93951 -38.015224 -241.26468 18.105572 109.11343 -379.93951 0 563600 -379.93959 -379.93959 0.3678414 4.712209 -6.0887378 2.480053 -379.93959 0 563700 -379.93959 -379.93959 0.043248766 0.13130729 -0.043946392 0.042385396 -379.93959 0 563800 -379.93959 -379.93959 -0.057952111 -0.046863789 -0.086237542 -0.040755001 -379.93959 0 563900 -379.93959 -379.93959 0.00033130152 -0.0062983497 0.0070351295 0.00025712474 -379.93959 0 564000 -379.93959 -379.93959 1.078124e-06 -1.2847327e-05 -8.6023737e-06 2.4684073e-05 -379.93959 0 564100 -379.93959 -379.93959 6.4591456e-08 2.5914572e-06 -3.799044e-06 1.4013612e-06 -379.93959 0 564193 -379.93959 -379.93959 -2.8505496e-08 -2.8150982e-08 -2.6298718e-08 -3.1066789e-08 -379.93959 0 Loop time of 1.43873 on 1 procs for 666 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 = -379.939512799 -379.939591212 -379.939591212 Force two-norm initial, final = 0.233408 5.01902e-11 Force max component initial, final = 0.210775 2.71382e-11 Final line search alpha, max atom move = 1 2.71382e-11 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2968 | 1.2968 | 1.2968 | 0.0 | 90.14 Neigh | 0.0091743 | 0.0091743 | 0.0091743 | 0.0 | 0.64 Comm | 0.041025 | 0.041025 | 0.041025 | 0.0 | 2.85 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.06 Other | | 0.09077 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 564193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564193 -379.92668 -379.92668 -19.385857 -59.062032 -14.803542 15.708002 -379.92668 0 564200 -379.92669 -379.92669 7.6656379 5.0302646 16.974839 0.99181045 -379.92669 0 564300 -379.92669 -379.92669 0.39428743 1.0981135 -0.6051227 0.68987148 -379.92669 0 564400 -379.92669 -379.92669 -0.11470649 0.03147126 -0.12957654 -0.24601419 -379.92669 0 564500 -379.92669 -379.92669 0.0094943938 -0.0038196992 0.019693545 0.012609335 -379.92669 0 564600 -379.92669 -379.92669 1.3176116e-05 6.2878558e-05 -0.0002369135 0.00021356329 -379.92669 0 564700 -379.92669 -379.92669 8.9449186e-10 9.0520138e-11 -3.2950833e-09 5.8880388e-09 -379.92669 0 564724 -379.92669 -379.92669 1.3399244e-08 2.0095617e-08 -6.5478711e-09 2.6649986e-08 -379.92669 0 Loop time of 1.51985 on 1 procs for 531 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 = -379.926682634 -379.926688331 -379.926688331 Force two-norm initial, final = 0.0554353 3.00614e-11 Force max component initial, final = 0.0515971 2.3281e-11 Final line search alpha, max atom move = 1 2.3281e-11 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3421 | 1.3421 | 1.3421 | 0.0 | 88.31 Neigh | 0.020254 | 0.020254 | 0.020254 | 0.0 | 1.33 Comm | 0.035707 | 0.035707 | 0.035707 | 0.0 | 2.35 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 0.04 Other | | 0.121 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 564724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564724 -379.93718 -379.93718 -0.33653778 124.34206 -45.923477 -79.428193 -379.93718 0 564800 -379.93724 -379.93724 -6.3083144 -3.4260922 -5.6057388 -9.8931122 -379.93724 0 564900 -379.93724 -379.93724 2.6582834 4.0791667 2.2555462 1.6401371 -379.93724 0 565000 -379.93725 -379.93725 -0.093339062 -0.40656721 0.13782053 -0.01127051 -379.93725 0 565100 -379.93725 -379.93725 -0.0014211736 -0.0021277761 -0.0020848543 -5.0890301e-05 -379.93725 0 565104 -379.93725 -379.93725 -0.0047442136 -0.0095355188 0.0012051931 -0.0059023151 -379.93725 0 Loop time of 1.44557 on 1 procs for 380 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 = -379.937175392 -379.937245093 -379.937245093 Force two-norm initial, final = 0.137808 1.07244e-05 Force max component initial, final = 0.108625 8.32949e-06 Final line search alpha, max atom move = 1 8.32949e-06 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2532 | 1.2532 | 1.2532 | 0.0 | 86.70 Neigh | 0.033413 | 0.033413 | 0.033413 | 0.0 | 2.31 Comm | 0.026567 | 0.026567 | 0.026567 | 0.0 | 1.84 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 0.03 Other | | 0.1318 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 565104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565104 -379.9701 -379.9701 -16.073705 217.61523 -69.439154 -196.39719 -379.9701 0 565200 -379.97041 -379.97041 4.3445577 -1.441276 0.67061041 13.804339 -379.97041 0 565300 -379.97042 -379.97042 -2.4613285 -4.4156091 -3.8067183 0.83834178 -379.97042 0 565400 -379.97042 -379.97042 -1.6503261 -1.5149403 -1.5302479 -1.9057901 -379.97042 0 565500 -379.97042 -379.97042 0.38000653 0.37292056 0.2615708 0.50552824 -379.97042 0 565600 -379.97042 -379.97042 0.24166 0.10187691 0.33445297 0.28865012 -379.97042 0 565700 -379.97042 -379.97042 0.00010077638 -1.7891899e-05 -6.5238462e-05 0.0003854595 -379.97042 0 565800 -379.97042 -379.97042 -1.8281788e-06 -3.1157848e-06 -3.0601819e-06 6.9143048e-07 -379.97042 0 565900 -379.97042 -379.97042 1.0081358e-07 1.4977602e-07 3.7552401e-07 -2.2285927e-07 -379.97042 0 566000 -379.97042 -379.97042 6.0726052e-09 5.1894089e-09 1.0697411e-08 2.3309958e-09 -379.97042 0 566036 -379.97042 -379.97042 4.1284746e-10 -6.7739971e-10 -2.3870958e-09 4.3030379e-09 -379.97042 0 Loop time of 3.07899 on 1 procs for 932 steps with 116 atoms 59.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.970095114 -379.970418039 -379.970418039 Force two-norm initial, final = 0.26918 5.71341e-12 Force max component initial, final = 0.190105 3.75936e-12 Final line search alpha, max atom move = 1 3.75936e-12 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.673 | 2.673 | 2.673 | 0.0 | 86.81 Neigh | 0.18884 | 0.18884 | 0.18884 | 0.0 | 6.13 Comm | 0.056824 | 0.056824 | 0.056824 | 0.0 | 1.85 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Modify | 0.001164 | 0.001164 | 0.001164 | 0.0 | 0.04 Other | | 0.159 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 Neighbor list builds = 136 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 566036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566036 -380.02422 -380.02422 -94.497969 144.54602 -81.951565 -346.08836 -380.02422 0 566100 -380.02508 -380.02508 3.1146357 -19.135504 -5.9924326 34.471843 -380.02508 0 566200 -380.0251 -380.0251 -0.25558375 -2.7386193 -1.2775149 3.249383 -380.0251 0 566300 -380.0251 -380.0251 0.034166612 -0.18024231 0.18053907 0.10220308 -380.0251 0 566400 -380.0251 -380.0251 0.0074921274 0.025221665 0.02034478 -0.023090063 -380.0251 0 566500 -380.0251 -380.0251 0.00023037277 0.00039716845 0.00037162494 -7.7675077e-05 -380.0251 0 566600 -380.0251 -380.0251 3.2035283e-05 8.3765823e-06 6.1211794e-05 2.6517471e-05 -380.0251 0 566700 -380.0251 -380.0251 1.6902388e-06 9.875842e-07 1.5977855e-06 2.4853468e-06 -380.0251 0 566800 -380.0251 -380.0251 5.2469831e-08 1.5702412e-07 1.7819556e-08 -1.7434182e-08 -380.0251 0 566854 -380.0251 -380.0251 -7.6905941e-09 -8.6522148e-09 -4.0619025e-09 -1.0357665e-08 -380.0251 0 Loop time of 1.61356 on 1 procs for 818 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 = -380.024217613 -380.02509996 -380.02509996 Force two-norm initial, final = 0.347651 1.24242e-11 Force max component initial, final = 0.30232 9.04851e-12 Final line search alpha, max atom move = 1 9.04851e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4201 | 1.4201 | 1.4201 | 0.0 | 88.01 Neigh | 0.056252 | 0.056252 | 0.056252 | 0.0 | 3.49 Comm | 0.036013 | 0.036013 | 0.036013 | 0.0 | 2.23 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.01 Modify | 0.00090671 | 0.00090671 | 0.00090671 | 0.0 | 0.06 Other | | 0.1 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 566854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566854 -380.09765 -380.09765 -109.8329 173.7283 -79.671761 -423.55526 -380.09765 0 566900 -380.09878 -380.09878 18.433153 10.430481 39.242878 5.6260993 -380.09878 0 567000 -380.09886 -380.09886 -0.14990159 -3.1793036 0.97746834 1.7521305 -380.09886 0 567100 -380.09886 -380.09886 0.47166328 0.47909923 0.27550655 0.66038406 -380.09886 0 567200 -380.09886 -380.09886 -0.030329 0.027084351 -0.053132273 -0.064939079 -380.09886 0 567300 -380.09886 -380.09886 5.0948596e-05 -2.5465367e-05 3.9589697e-05 0.00013872146 -380.09886 0 567400 -380.09886 -380.09886 4.5696982e-06 5.8890284e-06 1.3349867e-05 -5.529801e-06 -380.09886 0 567500 -380.09886 -380.09886 3.118108e-06 2.7745993e-06 3.0882697e-06 3.4914551e-06 -380.09886 0 567600 -380.09886 -380.09886 1.9003959e-07 1.5567684e-07 2.203324e-07 1.9410953e-07 -380.09886 0 567649 -380.09886 -380.09886 -8.4553239e-08 -1.1529684e-07 -2.9749094e-08 -1.0861378e-07 -380.09886 0 Loop time of 2.07758 on 1 procs for 795 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.09764712 -380.098856716 -380.098856716 Force two-norm initial, final = 0.419727 1.41943e-10 Force max component initial, final = 0.369937 1.00673e-10 Final line search alpha, max atom move = 1 1.00673e-10 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7882 | 1.7882 | 1.7882 | 0.0 | 86.07 Neigh | 0.040879 | 0.040879 | 0.040879 | 0.0 | 1.97 Comm | 0.060275 | 0.060275 | 0.060275 | 0.0 | 2.90 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.00084949 | 0.00084949 | 0.00084949 | 0.0 | 0.04 Other | | 0.1872 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 567649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567649 -380.18223 -380.18223 -22.300799 369.36892 -73.540295 -362.73102 -380.18223 0 567700 -380.18305 -380.18305 -51.046887 -47.914326 -50.903436 -54.322898 -380.18305 0 567800 -380.18308 -380.18308 0.90856898 0.98267356 0.83810412 0.90492928 -380.18308 0 567900 -380.18308 -380.18308 0.25602066 0.49455049 0.20647915 0.067032341 -380.18308 0 568000 -380.18308 -380.18308 0.038438764 0.06743463 -0.053564724 0.10144639 -380.18308 0 568100 -380.18308 -380.18308 0.0015887943 0.0041757925 -0.0025135269 0.0031041174 -380.18308 0 568200 -380.18308 -380.18308 8.7351065e-06 2.480299e-06 6.6610691e-06 1.7063951e-05 -380.18308 0 568300 -380.18308 -380.18308 7.2320644e-06 -7.5571498e-06 1.2684426e-05 1.6568917e-05 -380.18308 0 568400 -380.18308 -380.18308 -1.9863325e-08 -5.4057001e-08 3.4211969e-08 -3.9744943e-08 -380.18308 0 568486 -380.18308 -380.18308 4.3143787e-09 6.3185289e-09 1.7292616e-09 4.8953456e-09 -380.18308 0 Loop time of 1.70039 on 1 procs for 837 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 = -380.182232761 -380.183084985 -380.183084985 Force two-norm initial, final = 0.465401 1.14505e-11 Force max component initial, final = 0.322557 5.51595e-12 Final line search alpha, max atom move = 1 5.51595e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5263 | 1.5263 | 1.5263 | 0.0 | 89.76 Neigh | 0.041143 | 0.041143 | 0.041143 | 0.0 | 2.42 Comm | 0.033988 | 0.033988 | 0.033988 | 0.0 | 2.00 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.05 Other | | 0.09794 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 568486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568486 -380.26604 -380.26604 59.055469 494.10897 -96.085387 -220.85717 -380.26604 0 568500 -380.26633 -380.26633 -4.8872396 -6.1322984 -12.38299 3.8535699 -380.26633 0 568600 -380.26638 -380.26638 5.1070436 -0.25217445 5.3851727 10.188133 -380.26638 0 568700 -380.26639 -380.26639 -1.1272719 -0.9168532 -0.57217806 -1.8927844 -380.26639 0 568800 -380.26639 -380.26639 -0.24921188 -0.32917203 -0.27089288 -0.14757072 -380.26639 0 568900 -380.26639 -380.26639 0.068169722 -0.0014287084 0.19506681 0.010871064 -380.26639 0 569000 -380.26639 -380.26639 -0.0015031504 -0.011415144 -0.0092203468 0.01612604 -380.26639 0 569100 -380.26639 -380.26639 0.00071752084 -0.00019689858 0.0045402868 -0.0021908257 -380.26639 0 569200 -380.26639 -380.26639 -0.0011456193 -0.00055356101 -0.0019152631 -0.00096803374 -380.26639 0 569300 -380.26639 -380.26639 -4.9850576e-08 -1.4419222e-06 -1.5135595e-06 2.80593e-06 -380.26639 0 569400 -380.26639 -380.26639 9.5725735e-09 -3.990821e-09 2.0584023e-08 1.2124519e-08 -380.26639 0 569420 -380.26639 -380.26639 -8.9818467e-09 -2.1875467e-08 -1.6430014e-08 1.135994e-08 -380.26639 0 Loop time of 2.20176 on 1 procs for 934 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 = -380.266041198 -380.266387227 -380.266387227 Force two-norm initial, final = 0.482927 2.5968e-11 Force max component initial, final = 0.431456 1.90957e-11 Final line search alpha, max atom move = 1 1.90957e-11 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9778 | 1.9778 | 1.9778 | 0.0 | 89.83 Neigh | 0.029626 | 0.029626 | 0.029626 | 0.0 | 1.35 Comm | 0.06315 | 0.06315 | 0.06315 | 0.0 | 2.87 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.01 Modify | 0.0011406 | 0.0011406 | 0.0011406 | 0.0 | 0.05 Other | | 0.1298 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 569420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569420 -380.33909 -380.33909 106.71928 525.3471 -142.82319 -62.36607 -380.33909 0 569500 -380.3392 -380.3392 -1.6078521 -0.75207322 1.1565459 -5.228029 -380.3392 0 569600 -380.3392 -380.3392 2.189671 2.6467547 4.1937164 -0.27145802 -380.3392 0 569700 -380.3392 -380.3392 0.090750688 0.12728114 0.10892878 0.036042134 -380.3392 0 569800 -380.3392 -380.3392 -0.063339831 -0.048771894 -0.053103825 -0.088143775 -380.3392 0 569900 -380.3392 -380.3392 -0.00072538571 -7.5751245e-05 -0.0015341359 -0.00056626998 -380.3392 0 570000 -380.3392 -380.3392 3.1318963e-06 -3.2095749e-06 1.2134766e-05 4.7049814e-07 -380.3392 0 570100 -380.3392 -380.3392 -3.6102344e-08 -4.9500249e-08 1.6916084e-07 -2.2796762e-07 -380.3392 0 570194 -380.3392 -380.3392 -6.3312655e-08 -3.6986658e-08 -4.3471405e-08 -1.094799e-07 -380.3392 0 Loop time of 1.58578 on 1 procs for 774 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 = -380.339086945 -380.339200342 -380.339200342 Force two-norm initial, final = 0.478729 1.08566e-10 Force max component initial, final = 0.45874 9.56133e-11 Final line search alpha, max atom move = 1 9.56133e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4357 | 1.4357 | 1.4357 | 0.0 | 90.54 Neigh | 0.011191 | 0.011191 | 0.011191 | 0.0 | 0.71 Comm | 0.030902 | 0.030902 | 0.030902 | 0.0 | 1.95 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00088477 | 0.00088477 | 0.00088477 | 0.0 | 0.06 Other | | 0.1069 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 570194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570194 -380.3943 -380.3943 116.55556 507.82734 -203.7029 45.542232 -380.3943 0 570200 -380.3944 -380.3944 64.132368 65.761572 12.779181 113.85635 -380.3944 0 570300 -380.39441 -380.39441 -0.12694865 -0.42226798 0.60634279 -0.56492077 -380.39441 0 570400 -380.39441 -380.39441 -0.1234974 -0.16350943 5.4115722e-05 -0.20703688 -380.39441 0 570500 -380.39441 -380.39441 -0.00025741711 -0.0010705071 0.0017369866 -0.0014387309 -380.39441 0 570600 -380.39441 -380.39441 -4.0372798e-07 9.1528533e-06 -9.0789288e-06 -1.2851084e-06 -380.39441 0 570700 -380.39441 -380.39441 -1.6602623e-08 -1.579979e-08 -1.6693076e-08 -1.7315003e-08 -380.39441 0 570800 -380.39441 -380.39441 1.5714795e-09 -1.0577353e-08 1.2533966e-08 2.7578262e-09 -380.39441 0 570840 -380.39441 -380.39441 2.5827416e-09 1.5293486e-09 3.2012188e-09 3.0176574e-09 -380.39441 0 Loop time of 1.16081 on 1 procs for 646 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 = -380.394298462 -380.39440672 -380.39440672 Force two-norm initial, final = 0.47972 4.239e-12 Force max component initial, final = 0.443471 2.79639e-12 Final line search alpha, max atom move = 1 2.79639e-12 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0434 | 1.0434 | 1.0434 | 0.0 | 89.89 Neigh | 0.0050325 | 0.0050325 | 0.0050325 | 0.0 | 0.43 Comm | 0.024458 | 0.024458 | 0.024458 | 0.0 | 2.11 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.06 Other | | 0.0871 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35962 ave 35962 max 35962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35962 Ave neighs/atom = 310.017 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 : 570840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570840 -380.42743 -380.42743 80.838596 417.43093 -267.10445 92.189312 -380.42743 0 570900 -380.42755 -380.42755 -1.7239912 -1.2515513 4.3004515 -8.2208738 -380.42755 0 571000 -380.42755 -380.42755 -0.46690901 -0.34143284 -0.31935369 -0.73994051 -380.42755 0 571100 -380.42755 -380.42755 -0.044396714 -0.073196498 -0.052967341 -0.0070263048 -380.42755 0 571200 -380.42755 -380.42755 0.032497618 0.031191547 0.032469275 0.033832031 -380.42755 0 571300 -380.42755 -380.42755 -0.00011510657 -0.00012678334 -0.00010170468 -0.00011683169 -380.42755 0 571400 -380.42755 -380.42755 2.1864585e-07 1.5049213e-07 4.7778462e-07 2.7660812e-08 -380.42755 0 571500 -380.42755 -380.42755 -3.9365054e-11 1.2072558e-08 -3.9294392e-08 2.7103738e-08 -380.42755 0 571560 -380.42755 -380.42755 -8.7947044e-09 -6.4861129e-10 -1.1170306e-08 -1.4565196e-08 -380.42755 0 Loop time of 1.38651 on 1 procs for 720 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 = -380.427433269 -380.427552108 -380.427552108 Force two-norm initial, final = 0.440718 1.61367e-11 Force max component initial, final = 0.364561 1.27208e-11 Final line search alpha, max atom move = 1 1.27208e-11 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2528 | 1.2528 | 1.2528 | 0.0 | 90.35 Neigh | 0.019333 | 0.019333 | 0.019333 | 0.0 | 1.39 Comm | 0.028553 | 0.028553 | 0.028553 | 0.0 | 2.06 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.06 Other | | 0.08491 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 571560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571560 -380.43736 -380.43736 52.847295 318.94617 -271.58798 111.18369 -380.43736 0 571600 -380.43747 -380.43747 -27.057281 -26.343576 -19.684647 -35.143619 -380.43747 0 571700 -380.43748 -380.43748 -0.31355519 -0.49807189 0.23735075 -0.67994443 -380.43748 0 571800 -380.43748 -380.43748 -0.074096881 -0.17858034 -0.042791277 -0.000919026 -380.43748 0 571900 -380.43748 -380.43748 -0.022036481 0.04210101 -0.071239622 -0.036970832 -380.43748 0 571905 -380.43748 -380.43748 0.021469317 -0.025677649 0.08351293 0.0065726698 -380.43748 0 Loop time of 1.06896 on 1 procs for 345 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 = -380.437363142 -380.437479372 -380.437479372 Force two-norm initial, final = 0.379259 7.7149e-05 Force max component initial, final = 0.278567 7.29604e-05 Final line search alpha, max atom move = 1 7.29604e-05 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94264 | 0.94264 | 0.94264 | 0.0 | 88.18 Neigh | 0.026703 | 0.026703 | 0.026703 | 0.0 | 2.50 Comm | 0.030658 | 0.030658 | 0.030658 | 0.0 | 2.87 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 0.04 Other | | 0.06848 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35954 ave 35954 max 35954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35954 Ave neighs/atom = 309.948 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 : 571905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571905 -380.42534 -380.42534 34.521741 204.13946 -231.8853 131.31107 -380.42534 0 572000 -380.42546 -380.42546 -1.6777023 -2.6331255 -4.3779581 1.9779766 -380.42546 0 572100 -380.42546 -380.42546 0.077865212 0.074977529 0.31884065 -0.16022254 -380.42546 0 572200 -380.42546 -380.42546 -0.10786946 -0.14688711 -0.32572994 0.14900867 -380.42546 0 572300 -380.42546 -380.42546 -0.0031529646 -0.002139617 -0.0071228888 -0.00019638787 -380.42546 0 572400 -380.42546 -380.42546 -1.4675344e-05 -9.8460991e-05 9.5439596e-05 -4.1004638e-05 -380.42546 0 572500 -380.42546 -380.42546 -1.1300158e-05 -6.1341403e-06 -1.3325952e-05 -1.4440382e-05 -380.42546 0 572600 -380.42546 -380.42546 -6.6117667e-09 -2.8751216e-08 -1.0909447e-08 1.9825363e-08 -380.42546 0 572637 -380.42546 -380.42546 -1.7849501e-09 -2.0133845e-09 -2.1380256e-09 -1.20344e-09 -380.42546 0 Loop time of 1.42164 on 1 procs for 732 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 = -380.425340394 -380.425459376 -380.425459376 Force two-norm initial, final = 0.29445 3.76831e-12 Force max component initial, final = 0.202539 1.86787e-12 Final line search alpha, max atom move = 1 1.86787e-12 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2808 | 1.2808 | 1.2808 | 0.0 | 90.09 Neigh | 0.0084398 | 0.0084398 | 0.0084398 | 0.0 | 0.59 Comm | 0.029157 | 0.029157 | 0.029157 | 0.0 | 2.05 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 0.05 Other | | 0.1023 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 572637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572637 -380.3932 -380.3932 24.773902 81.712798 -173.45781 166.06671 -380.3932 0 572700 -380.39334 -380.39334 0.62772087 -2.8467903 3.5216601 1.2082928 -380.39334 0 572800 -380.39334 -380.39334 -0.17589233 -0.9472019 0.3355631 0.083961819 -380.39334 0 572900 -380.39334 -380.39334 -0.00072168173 -0.0017915298 0.00063927147 -0.0010127868 -380.39334 0 573000 -380.39334 -380.39334 -3.2820048e-06 2.6432521e-05 2.6967505e-05 -6.324604e-05 -380.39334 0 573100 -380.39334 -380.39334 -2.0801468e-08 -5.9922792e-08 7.685042e-09 -1.0166653e-08 -380.39334 0 573141 -380.39334 -380.39334 -7.2099253e-09 -1.3118761e-08 -6.4432977e-09 -2.0677177e-09 -380.39334 0 Loop time of 1.85877 on 1 procs for 504 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 = -380.393204001 -380.393344658 -380.393344658 Force two-norm initial, final = 0.223888 1.35833e-11 Force max component initial, final = 0.151513 1.14589e-11 Final line search alpha, max atom move = 1 1.14589e-11 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5917 | 1.5917 | 1.5917 | 0.0 | 85.63 Neigh | 0.097769 | 0.097769 | 0.097769 | 0.0 | 5.26 Comm | 0.037045 | 0.037045 | 0.037045 | 0.0 | 1.99 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.03 Other | | 0.1315 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 573141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573141 -380.34266 -380.34266 14.573874 -44.044858 -109.04548 196.81196 -380.34266 0 573200 -380.34282 -380.34282 1.1101866 9.1137246 -3.049418 -2.7337467 -380.34282 0 573300 -380.34282 -380.34282 0.11379103 1.3392043 2.3661009 -3.3639321 -380.34282 0 573400 -380.34283 -380.34283 -0.56399109 -0.12165078 -0.36563308 -1.2046894 -380.34283 0 573500 -380.34283 -380.34283 0.018709694 0.013033616 0.011941639 0.031153827 -380.34283 0 573600 -380.34283 -380.34283 0.0017048484 0.00094054818 0.0022141592 0.0019598379 -380.34283 0 573700 -380.34283 -380.34283 1.3233356e-05 -3.1916987e-06 1.9998364e-05 2.2893404e-05 -380.34283 0 573800 -380.34283 -380.34283 2.1223641e-07 -8.9686235e-08 6.0692045e-07 1.1947502e-07 -380.34283 0 573866 -380.34283 -380.34283 2.5154277e-08 3.4406685e-08 1.4818251e-08 2.6237897e-08 -380.34283 0 Loop time of 2.32976 on 1 procs for 725 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 = -380.342662551 -380.34282679 -380.34282679 Force two-norm initial, final = 0.203548 5.8772e-11 Force max component initial, final = 0.171919 3.00571e-11 Final line search alpha, max atom move = 1 3.00571e-11 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0853 | 2.0853 | 2.0853 | 0.0 | 89.51 Neigh | 0.027079 | 0.027079 | 0.027079 | 0.0 | 1.16 Comm | 0.046948 | 0.046948 | 0.046948 | 0.0 | 2.02 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.04 Other | | 0.1694 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 Neighbor list builds = 21 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 : 573866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573866 -380.27485 -380.27485 3.7657359 -161.64656 -48.620179 221.56395 -380.27485 0 573900 -380.27504 -380.27504 22.694802 24.503832 24.556924 19.02365 -380.27504 0 574000 -380.27505 -380.27505 -1.4519612 0.43288054 -1.014956 -3.7738082 -380.27505 0 574100 -380.27505 -380.27505 -0.063600307 -0.038656852 -0.134314 -0.017830066 -380.27505 0 574200 -380.27505 -380.27505 -0.0010540303 -0.0028050485 0.0027528385 -0.003109881 -380.27505 0 574300 -380.27505 -380.27505 -1.3047128e-05 -2.4252526e-05 -1.6742053e-06 -1.3214652e-05 -380.27505 0 574400 -380.27505 -380.27505 5.5711451e-09 -1.2017678e-08 5.1285782e-10 2.8218256e-08 -380.27505 0 574477 -380.27505 -380.27505 -3.1132605e-09 -2.7625309e-09 -3.4608278e-09 -3.1164228e-09 -380.27505 0 Loop time of 1.15278 on 1 procs for 611 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 = -380.274852101 -380.275051328 -380.275051328 Force two-norm initial, final = 0.24687 6.55216e-12 Force max component initial, final = 0.193547 3.02325e-12 Final line search alpha, max atom move = 1 3.02325e-12 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.037 | 1.037 | 1.037 | 0.0 | 89.95 Neigh | 0.01746 | 0.01746 | 0.01746 | 0.0 | 1.51 Comm | 0.024508 | 0.024508 | 0.024508 | 0.0 | 2.13 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.06 Other | | 0.07303 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 574477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574477 -380.1903 -380.1903 5.7821981 -249.83076 1.1503765 266.02698 -380.1903 0 574500 -380.19059 -380.19059 7.6515877 11.313443 7.635493 4.0058267 -380.19059 0 574600 -380.19062 -380.19062 0.47646983 0.70167778 0.52195658 0.20577514 -380.19062 0 574700 -380.19062 -380.19062 0.19194667 -0.41669192 0.35230728 0.64022465 -380.19062 0 574800 -380.19062 -380.19062 -0.038558209 -0.19294838 -0.078893536 0.15616728 -380.19062 0 574900 -380.19062 -380.19062 -0.0016382436 -0.0066181924 0.0023893563 -0.00068589484 -380.19062 0 574976 -380.19062 -380.19062 -4.4232835e-07 -9.3431963e-06 1.0995085e-05 -2.978874e-06 -380.19062 0 Loop time of 1.13026 on 1 procs for 499 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 = -380.190304295 -380.190622832 -380.190622832 Force two-norm initial, final = 0.323777 4.18566e-08 Force max component initial, final = 0.232392 9.6046e-09 Final line search alpha, max atom move = 1 9.6046e-09 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97997 | 0.97997 | 0.97997 | 0.0 | 86.70 Neigh | 0.02686 | 0.02686 | 0.02686 | 0.0 | 2.38 Comm | 0.036946 | 0.036946 | 0.036946 | 0.0 | 3.27 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.05 Other | | 0.08579 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 574976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574976 -380.09 -380.09 9.7733636 -341.49381 28.88065 341.93326 -380.09 0 575000 -380.09058 -380.09058 2.3873106 -22.46503 34.447745 -4.8207832 -380.09058 0 575100 -380.09063 -380.09063 -4.6851685 -0.43848258 -4.439018 -9.178005 -380.09063 0 575200 -380.09063 -380.09063 0.048356808 -1.526201 -0.24732347 1.9185949 -380.09063 0 575300 -380.09063 -380.09063 -0.27745129 -0.41073743 -0.26119228 -0.16042417 -380.09063 0 575400 -380.09063 -380.09063 -0.010252528 -0.015954474 -0.010230373 -0.004572737 -380.09063 0 575500 -380.09063 -380.09063 -6.4288014e-05 -0.0030993146 -0.0031449675 0.0060514181 -380.09063 0 575600 -380.09063 -380.09063 1.2656237e-05 -6.1617736e-05 3.6741498e-05 6.2844951e-05 -380.09063 0 575700 -380.09063 -380.09063 1.9042105e-08 1.8884455e-07 3.2665021e-08 -1.6438326e-07 -380.09063 0 575751 -380.09063 -380.09063 2.2311831e-07 1.7727862e-07 2.8096019e-07 2.1111614e-07 -380.09063 0 Loop time of 1.41664 on 1 procs for 775 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.089997462 -380.090631516 -380.090631516 Force two-norm initial, final = 0.43119 3.45092e-10 Force max component initial, final = 0.298707 2.45425e-10 Final line search alpha, max atom move = 1 2.45425e-10 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2637 | 1.2637 | 1.2637 | 0.0 | 89.20 Neigh | 0.026311 | 0.026311 | 0.026311 | 0.0 | 1.86 Comm | 0.031703 | 0.031703 | 0.031703 | 0.0 | 2.24 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.0008471 | 0.0008471 | 0.0008471 | 0.0 | 0.06 Other | | 0.09395 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 575751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575751 -380.03463 -380.03463 -28.143527 -0.48704634 -260.34675 176.40322 -380.03463 0 575800 -380.03482 -380.03482 -4.4010358 -22.231091 24.176971 -15.148987 -380.03482 0 575900 -380.03483 -380.03483 0.65855746 1.1971602 0.12955423 0.64895798 -380.03483 0 576000 -380.03483 -380.03483 0.033712202 -0.13794934 0.089889192 0.14919675 -380.03483 0 576100 -380.03483 -380.03483 -0.0017998952 -0.0024799746 -0.00027554134 -0.0026441696 -380.03483 0 576200 -380.03483 -380.03483 -1.2385143e-06 -1.1016837e-06 -7.4591943e-07 -1.8679397e-06 -380.03483 0 576300 -380.03483 -380.03483 2.4163264e-09 2.2725337e-09 5.5552888e-10 4.4209167e-09 -380.03483 0 576343 -380.03483 -380.03483 -8.2798039e-10 2.5769082e-10 -1.1838806e-09 -1.5577514e-09 -380.03483 0 Loop time of 1.34733 on 1 procs for 592 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.034628485 -380.034828965 -380.034828965 Force two-norm initial, final = 0.278799 2.45403e-12 Force max component initial, final = 0.22744 1.3607e-12 Final line search alpha, max atom move = 1 1.3607e-12 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1979 | 1.1979 | 1.1979 | 0.0 | 88.91 Neigh | 0.015383 | 0.015383 | 0.015383 | 0.0 | 1.14 Comm | 0.02471 | 0.02471 | 0.02471 | 0.0 | 1.83 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.05 Other | | 0.1085 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 576343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576343 -379.91029 -379.91029 2.2767393 -452.99522 -3.6486556 463.47409 -379.91029 0 576400 -379.91176 -379.91176 5.5737218 15.832326 6.1849829 -5.2961435 -379.91176 0 576500 -379.91179 -379.91179 -0.3388848 0.65924931 -0.081636257 -1.5942674 -379.91179 0 576600 -379.91179 -379.91179 -0.13755954 -0.29876503 -0.074744993 -0.039168583 -379.91179 0 576643 -379.91179 -379.91179 0.085314557 0.0087457016 0.10927272 0.13792525 -379.91179 0 Loop time of 0.641202 on 1 procs for 300 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 = -379.910290102 -379.911794548 -379.911794548 Force two-norm initial, final = 0.581461 0.000154882 Force max component initial, final = 0.404889 0.000120465 Final line search alpha, max atom move = 1 0.000120465 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53079 | 0.53079 | 0.53079 | 0.0 | 82.78 Neigh | 0.049256 | 0.049256 | 0.049256 | 0.0 | 7.68 Comm | 0.015017 | 0.015017 | 0.015017 | 0.0 | 2.34 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.0003767 | 0.0003767 | 0.0003767 | 0.0 | 0.06 Other | | 0.04568 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 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 : 576643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576643 -379.78292 -379.78292 59.018482 -389.1173 49.508944 516.6638 -379.78292 0 576700 -379.78494 -379.78494 -5.778417 -21.525927 3.9909027 0.1997731 -379.78494 0 576800 -379.785 -379.785 5.2797169 5.2233557 4.7477032 5.8680918 -379.785 0 576900 -379.785 -379.785 -0.58553284 -0.6027977 -0.2799398 -0.87386103 -379.785 0 577000 -379.785 -379.785 -0.0026124337 -0.00091043267 -0.0042359959 -0.0026908725 -379.785 0 577100 -379.785 -379.785 -5.5586902e-05 -3.932033e-05 -6.8462025e-05 -5.897835e-05 -379.785 0 577200 -379.785 -379.785 -6.8256753e-08 -1.062244e-07 4.5016269e-08 -1.4356213e-07 -379.785 0 577300 -379.785 -379.785 -3.292458e-09 -7.409735e-09 -7.685634e-09 5.2179951e-09 -379.785 0 577325 -379.785 -379.785 4.2339805e-09 2.2787187e-09 4.8608251e-09 5.5623979e-09 -379.785 0 Loop time of 1.36724 on 1 procs for 682 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 = -379.782921719 -379.784997925 -379.784997925 Force two-norm initial, final = 0.58757 7.7756e-12 Force max component initial, final = 0.451377 4.85875e-12 Final line search alpha, max atom move = 1 4.85875e-12 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.169 | 1.169 | 1.169 | 0.0 | 85.50 Neigh | 0.072853 | 0.072853 | 0.072853 | 0.0 | 5.33 Comm | 0.029566 | 0.029566 | 0.029566 | 0.0 | 2.16 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.05 Other | | 0.09489 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 577325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577325 -379.66139 -379.66139 138.59243 -246.40719 107.7695 554.41497 -379.66139 0 577400 -379.66387 -379.66387 15.64504 38.544542 16.430049 -8.0394705 -379.66387 0 577500 -379.66391 -379.66391 1.3710729 1.1550761 2.0340597 0.92408297 -379.66391 0 577600 -379.66391 -379.66391 -0.66202032 0.69342828 -0.80159619 -1.877893 -379.66391 0 577700 -379.66391 -379.66391 0.070836934 0.040799754 0.078063768 0.093647281 -379.66391 0 577800 -379.66391 -379.66391 0.10436188 0.1188582 0.056915011 0.13731242 -379.66391 0 577900 -379.66391 -379.66391 0.0061543157 0.0067702933 0.0036287136 0.0080639402 -379.66391 0 577923 -379.66391 -379.66391 -0.00096013894 -0.0014832127 0.00070356266 -0.0021007668 -379.66391 0 Loop time of 1.63083 on 1 procs for 598 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 = -379.661391751 -379.663906794 -379.663906794 Force two-norm initial, final = 0.563591 7.81596e-06 Force max component initial, final = 0.484414 1.83539e-06 Final line search alpha, max atom move = 1 1.83539e-06 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3326 | 1.3326 | 1.3326 | 0.0 | 81.71 Neigh | 0.12055 | 0.12055 | 0.12055 | 0.0 | 7.39 Comm | 0.044842 | 0.044842 | 0.044842 | 0.0 | 2.75 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.01 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.04 Other | | 0.1321 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 Neighbor list builds = 126 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 : 577923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577923 -379.55526 -379.55526 199.3019 -118.1485 149.55651 566.4977 -379.55526 0 578000 -379.55785 -379.55785 -2.7747594 -27.353635 11.695818 7.3335386 -379.55785 0 578100 -379.55787 -379.55787 0.017161487 -0.63691515 -0.10642187 0.79482148 -379.55787 0 578200 -379.55787 -379.55787 0.07454932 -0.081035796 0.062857684 0.24182607 -379.55787 0 578286 -379.55787 -379.55787 -0.008652093 -0.0030408147 -0.01477555 -0.0081399143 -379.55787 0 Loop time of 0.791379 on 1 procs for 363 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 = -379.555255822 -379.557867333 -379.557867333 Force two-norm initial, final = 0.546748 1.50552e-05 Force max component initial, final = 0.495076 1.29152e-05 Final line search alpha, max atom move = 1 1.29152e-05 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67086 | 0.67086 | 0.67086 | 0.0 | 84.77 Neigh | 0.051088 | 0.051088 | 0.051088 | 0.0 | 6.46 Comm | 0.018624 | 0.018624 | 0.018624 | 0.0 | 2.35 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.05 Other | | 0.05029 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 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 : 578286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578286 -379.47089 -379.47089 182.19471 -134.06996 158.43164 522.22245 -379.47089 0 578300 -379.47252 -379.47252 -48.204767 100.10316 -68.918058 -175.7994 -379.47252 0 578400 -379.47296 -379.47296 -0.81123129 -1.1402778 -7.6732753 6.3798592 -379.47296 0 578500 -379.47296 -379.47296 -1.3066631 -3.3479403 -1.9205616 1.3485126 -379.47296 0 578600 -379.47296 -379.47296 -0.14117683 -0.4712099 0.011060182 0.036619229 -379.47296 0 578665 -379.47296 -379.47296 -0.0028459676 -0.007014788 -0.0037724762 0.0022493615 -379.47296 0 Loop time of 0.852702 on 1 procs for 379 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 = -379.470891416 -379.472958521 -379.472958521 Force two-norm initial, final = 0.50905 9.48154e-06 Force max component initial, final = 0.456517 6.13469e-06 Final line search alpha, max atom move = 1 6.13469e-06 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72075 | 0.72075 | 0.72075 | 0.0 | 84.53 Neigh | 0.04692 | 0.04692 | 0.04692 | 0.0 | 5.50 Comm | 0.019618 | 0.019618 | 0.019618 | 0.0 | 2.30 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 0.05 Other | | 0.06485 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 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 : 578665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578665 -379.40877 -379.40877 78.555065 -304.34713 129.36263 410.6497 -379.40877 0 578700 -379.40975 -379.40975 1.9296259 -15.533511 1.6201082 19.70228 -379.40975 0 578800 -379.40987 -379.40987 3.0143889 4.2901363 3.2156683 1.5373621 -379.40987 0 578900 -379.40988 -379.40988 -0.7374574 0.84914795 0.2370541 -3.2985742 -379.40988 0 579000 -379.40988 -379.40988 -0.030195697 -0.032546755 -0.044294451 -0.013745887 -379.40988 0 579086 -379.40988 -379.40988 -0.0019670932 -0.0021777049 -0.0010166701 -0.0027069045 -379.40988 0 Loop time of 1.04663 on 1 procs for 421 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 = -379.408769807 -379.409877751 -379.409877751 Force two-norm initial, final = 0.469024 4.88559e-06 Force max component initial, final = 0.359087 2.36679e-06 Final line search alpha, max atom move = 1 2.36679e-06 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83656 | 0.83656 | 0.83656 | 0.0 | 79.93 Neigh | 0.12983 | 0.12983 | 0.12983 | 0.0 | 12.41 Comm | 0.022927 | 0.022927 | 0.022927 | 0.0 | 2.19 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.01 Modify | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 0.05 Other | | 0.05671 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 Neighbor list builds = 106 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 579086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579086 -379.36836 -379.36836 45.387713 -276.21521 87.232793 325.14556 -379.36836 0 579100 -379.36876 -379.36876 -100.71954 -153.68149 -42.155089 -106.32205 -379.36876 0 579200 -379.36892 -379.36892 0.33557979 1.0549368 -0.16770179 0.11950433 -379.36892 0 579300 -379.36892 -379.36892 0.76440716 -0.10582811 1.5373752 0.86167443 -379.36892 0 579400 -379.36892 -379.36892 1.7634247 1.3508942 1.6665235 2.2728563 -379.36892 0 579500 -379.36892 -379.36892 -0.78689062 -0.38884385 -1.1846698 -0.78715823 -379.36892 0 579600 -379.36892 -379.36892 0.058822967 0.041699057 0.066709704 0.068060139 -379.36892 0 579700 -379.36892 -379.36892 0.00071361602 0.00057897121 0.00088839973 0.0006734771 -379.36892 0 579795 -379.36892 -379.36892 1.2521105e-08 -1.4627657e-05 -9.4518884e-06 2.4117108e-05 -379.36892 0 Loop time of 1.54619 on 1 procs for 709 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 = -379.368362303 -379.368922226 -379.368922226 Force two-norm initial, final = 0.384334 2.76625e-08 Force max component initial, final = 0.284374 2.10908e-08 Final line search alpha, max atom move = 1 2.10908e-08 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3801 | 1.3801 | 1.3801 | 0.0 | 89.26 Neigh | 0.028164 | 0.028164 | 0.028164 | 0.0 | 1.82 Comm | 0.03184 | 0.03184 | 0.03184 | 0.0 | 2.06 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00089335 | 0.00089335 | 0.00089335 | 0.0 | 0.06 Other | | 0.1051 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 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 : 579795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579795 -379.35237 -379.35237 71.394725 -81.121414 44.235004 251.07058 -379.35237 0 579800 -379.35245 -379.35245 -84.971637 56.123807 -357.29625 46.257533 -379.35245 0 579900 -379.35261 -379.35261 -1.7896761 0.88366437 -3.4731798 -2.7795128 -379.35261 0 580000 -379.35262 -379.35262 -0.62068413 -3.8416625 -0.15104843 2.1306586 -379.35262 0 580100 -379.35262 -379.35262 -1.3932395 -1.5604822 -1.4777907 -1.1414455 -379.35262 0 580200 -379.35262 -379.35262 -0.88294593 -0.64737212 -1.2400568 -0.76140891 -379.35262 0 580300 -379.35262 -379.35262 -0.090386495 -0.091510721 -0.13927801 -0.040370756 -379.35262 0 580390 -379.35262 -379.35262 -0.0025257369 0.0059006118 -0.0050442505 -0.0084335719 -379.35262 0 Loop time of 1.25956 on 1 procs for 595 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.352370464 -379.352620767 -379.352620767 Force two-norm initial, final = 0.235872 1.05073e-05 Force max component initial, final = 0.219619 7.37676e-06 Final line search alpha, max atom move = 1 7.37676e-06 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0999 | 1.0999 | 1.0999 | 0.0 | 87.33 Neigh | 0.05192 | 0.05192 | 0.05192 | 0.0 | 4.12 Comm | 0.027291 | 0.027291 | 0.027291 | 0.0 | 2.17 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.01 Modify | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.06 Other | | 0.07954 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 580390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580390 -379.36219 -379.36219 90.450717 135.09187 -3.1341313 139.39442 -379.36219 0 580400 -379.36223 -379.36223 26.631454 45.453126 -15.182092 49.623329 -379.36223 0 580500 -379.36225 -379.36225 -1.0537675 0.33544298 -2.1849334 -1.3118121 -379.36225 0 580600 -379.36226 -379.36226 -0.55905807 0.62769196 -2.6117853 0.30691912 -379.36226 0 580700 -379.36226 -379.36226 -0.65808986 -1.7687613 -0.37129545 0.16578718 -379.36226 0 580800 -379.36226 -379.36226 -0.41691512 -0.54287578 -0.47329902 -0.23457058 -379.36226 0 580900 -379.36226 -379.36226 -0.0013963396 -0.0013908925 0.00032551511 -0.0031236413 -379.36226 0 581000 -379.36226 -379.36226 -0.00014415751 -0.00023765146 0.00047795094 -0.00067277202 -379.36226 0 581100 -379.36226 -379.36226 -3.6969743e-08 1.2278377e-07 -3.8899508e-07 1.5530209e-07 -379.36226 0 581200 -379.36226 -379.36226 -1.0133687e-07 -5.1600444e-08 -1.6532621e-07 -8.7083958e-08 -379.36226 0 581300 -379.36226 -379.36226 -5.0023585e-09 -1.2980389e-08 -1.0057097e-08 8.0304107e-09 -379.36226 0 581382 -379.36226 -379.36226 -1.8259964e-09 -2.2502977e-09 -6.2551029e-10 -2.6021812e-09 -379.36226 0 Loop time of 2.00045 on 1 procs for 992 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 = -379.362191799 -379.362257302 -379.362257302 Force two-norm initial, final = 0.170626 3.4528e-12 Force max component initial, final = 0.121948 2.27654e-12 Final line search alpha, max atom move = 1 2.27654e-12 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7928 | 1.7928 | 1.7928 | 0.0 | 89.62 Neigh | 0.015675 | 0.015675 | 0.015675 | 0.0 | 0.78 Comm | 0.042339 | 0.042339 | 0.042339 | 0.0 | 2.12 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.02 Modify | 0.0011897 | 0.0011897 | 0.0011897 | 0.0 | 0.06 Other | | 0.1481 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 581382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581382 -379.39645 -379.39645 58.156173 273.27795 -59.418146 -39.391285 -379.39645 0 581400 -379.39659 -379.39659 -78.753085 -47.699639 -105.22028 -83.33934 -379.39659 0 581500 -379.39662 -379.39662 -2.8463028 -5.0347514 0.22313297 -3.7272901 -379.39662 0 581600 -379.39662 -379.39662 -0.0030213961 0.012853635 -0.019871766 -0.0020460572 -379.39662 0 581700 -379.39662 -379.39662 0.045576781 -0.071226524 0.022920274 0.18503659 -379.39662 0 581759 -379.39662 -379.39662 -0.0060037188 -0.044484961 0.010776212 0.015697592 -379.39662 0 Loop time of 0.731273 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 = -379.396451357 -379.39662064 -379.39662064 Force two-norm initial, final = 0.249862 4.27488e-05 Force max component initial, final = 0.239096 3.8914e-05 Final line search alpha, max atom move = 1 3.8914e-05 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63688 | 0.63688 | 0.63688 | 0.0 | 87.09 Neigh | 0.0274 | 0.0274 | 0.0274 | 0.0 | 3.75 Comm | 0.017006 | 0.017006 | 0.017006 | 0.0 | 2.33 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.06 Other | | 0.04948 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 581759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581759 -379.45311 -379.45311 -57.489335 236.09795 -117.23705 -291.3289 -379.45311 0 581800 -379.45402 -379.45402 10.012849 -9.526045 -5.0752369 44.639828 -379.45402 0 581900 -379.45409 -379.45409 -4.1222134 -4.6467062 -9.8062957 2.0863618 -379.45409 0 582000 -379.45409 -379.45409 4.8446157 4.693509 2.7928225 7.0475156 -379.45409 0 582100 -379.45409 -379.45409 0.088835137 0.28688812 0.21877677 -0.23915949 -379.45409 0 582200 -379.45409 -379.45409 -0.010321996 0.024466773 -0.089609331 0.034176571 -379.45409 0 582300 -379.45409 -379.45409 -0.021278073 -0.090104589 -0.026271243 0.052541615 -379.45409 0 582400 -379.45409 -379.45409 -0.0037572235 0.015983603 0.0054024167 -0.032657691 -379.45409 0 582500 -379.45409 -379.45409 0.039552104 0.071654267 0.035094019 0.011908026 -379.45409 0 582576 -379.45409 -379.45409 0.00083578875 -0.0014414383 -0.0038472165 0.007796021 -379.45409 0 Loop time of 1.647 on 1 procs for 817 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.453113148 -379.454093919 -379.454093919 Force two-norm initial, final = 0.353494 8.19259e-06 Force max component initial, final = 0.254886 6.82119e-06 Final line search alpha, max atom move = 1 6.82119e-06 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4521 | 1.4521 | 1.4521 | 0.0 | 88.17 Neigh | 0.050955 | 0.050955 | 0.050955 | 0.0 | 3.09 Comm | 0.035906 | 0.035906 | 0.035906 | 0.0 | 2.18 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.01 Modify | 0.0009737 | 0.0009737 | 0.0009737 | 0.0 | 0.06 Other | | 0.1069 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 582576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582576 -379.53401 -379.53401 -225.38638 31.267166 -143.06804 -564.35825 -379.53401 0 582600 -379.53635 -379.53635 -84.240669 40.758193 -133.42364 -160.05656 -379.53635 0 582700 -379.53674 -379.53674 -15.175714 -18.564415 -13.92404 -13.038689 -379.53674 0 582800 -379.53676 -379.53676 -0.33745262 -0.46398383 -0.2446619 -0.30371214 -379.53676 0 582900 -379.53676 -379.53676 0.030994503 0.019853869 0.027406819 0.045722823 -379.53676 0 583000 -379.53676 -379.53676 8.7365912e-05 0.00014815004 0.00015296177 -3.9014074e-05 -379.53676 0 583100 -379.53676 -379.53676 3.8184076e-06 -7.2845364e-06 -1.3533859e-06 2.0093145e-05 -379.53676 0 583144 -379.53676 -379.53676 2.065164e-06 1.7755981e-06 3.3437121e-06 1.0761819e-06 -379.53676 0 Loop time of 1.4389 on 1 procs for 568 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.534012228 -379.536760552 -379.536760552 Force two-norm initial, final = 0.528425 3.45037e-09 Force max component initial, final = 0.493668 2.92384e-09 Final line search alpha, max atom move = 1 2.92384e-09 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2071 | 1.2071 | 1.2071 | 0.0 | 83.89 Neigh | 0.12374 | 0.12374 | 0.12374 | 0.0 | 8.60 Comm | 0.02986 | 0.02986 | 0.02986 | 0.0 | 2.08 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.05 Other | | 0.0773 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 Neighbor list builds = 122 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 583144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583144 -379.6423 -379.6423 -273.2312 15.203816 -129.10822 -705.78919 -379.6423 0 583200 -379.64597 -379.64597 5.343045 32.373751 -25.658309 9.3136924 -379.64597 0 583300 -379.64614 -379.64614 3.0005935 1.9701487 5.3717816 1.6598502 -379.64614 0 583400 -379.64614 -379.64614 0.7107915 2.1362086 0.72433982 -0.72817388 -379.64614 0 583500 -379.64614 -379.64614 0.099368487 0.092323642 0.007504912 0.19827691 -379.64614 0 583600 -379.64614 -379.64614 0.10558938 0.11502574 0.055370245 0.14637215 -379.64614 0 583700 -379.64614 -379.64614 0.0057336556 0.0016806427 0.021141121 -0.0056207973 -379.64614 0 583800 -379.64614 -379.64614 0.015763556 0.020759305 0.0080904529 0.01844091 -379.64614 0 583900 -379.64614 -379.64614 0.00069754667 0.0019241191 0.001981148 -0.0018126271 -379.64614 0 584000 -379.64614 -379.64614 1.9999311e-08 4.2616342e-07 -6.414653e-07 2.7529981e-07 -379.64614 0 584023 -379.64614 -379.64614 2.2111314e-07 2.077857e-07 1.1421409e-07 3.4133963e-07 -379.64614 0 Loop time of 1.83574 on 1 procs for 879 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 = -379.642298688 -379.646137673 -379.646137673 Force two-norm initial, final = 0.650537 3.64676e-10 Force max component initial, final = 0.617136 2.98472e-10 Final line search alpha, max atom move = 1 2.98472e-10 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6063 | 1.6063 | 1.6063 | 0.0 | 87.50 Neigh | 0.057138 | 0.057138 | 0.057138 | 0.0 | 3.11 Comm | 0.040492 | 0.040492 | 0.040492 | 0.0 | 2.21 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.01 Modify | 0.0010428 | 0.0010428 | 0.0010428 | 0.0 | 0.06 Other | | 0.1305 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 Neighbor list builds = 72 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 584023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584023 -379.77264 -379.77264 -195.99683 194.22279 -86.596729 -695.61656 -379.77264 0 584100 -379.77608 -379.77608 -12.008537 -18.718545 7.6763473 -24.983412 -379.77608 0 584200 -379.77613 -379.77613 -2.4995582 0.71717887 -3.8765416 -4.3393119 -379.77613 0 584300 -379.77613 -379.77613 -3.5287425 -3.7083356 -4.0783932 -2.7994987 -379.77613 0 584400 -379.77613 -379.77613 0.12611961 0.13206389 0.057765673 0.18852926 -379.77613 0 584401 -379.77613 -379.77613 -0.18576701 -0.1776295 -0.2088287 -0.17084284 -379.77613 0 Loop time of 0.848993 on 1 procs for 378 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 = -379.772636441 -379.776129303 -379.776129303 Force two-norm initial, final = 0.659665 0.000362317 Force max component initial, final = 0.607979 0.000182478 Final line search alpha, max atom move = 1 0.000182478 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70535 | 0.70535 | 0.70535 | 0.0 | 83.08 Neigh | 0.070256 | 0.070256 | 0.070256 | 0.0 | 8.28 Comm | 0.020275 | 0.020275 | 0.020275 | 0.0 | 2.39 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.05 Other | | 0.05256 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 584401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584401 -379.91274 -379.91274 -73.946411 401.8076 -27.603477 -596.04336 -379.91274 0 584500 -379.91524 -379.91524 3.1648695 -13.831664 4.5349744 18.791298 -379.91524 0 584600 -379.91525 -379.91525 0.76692262 1.221603 0.63204516 0.44711969 -379.91525 0 584700 -379.91525 -379.91525 0.03372012 -0.033020284 -0.27451575 0.40869639 -379.91525 0 584800 -379.91525 -379.91525 0.0078577268 0.014288855 0.017504736 -0.0082204108 -379.91525 0 584900 -379.91525 -379.91525 -0.00042169324 -0.00041473003 -0.00038553215 -0.00046481756 -379.91525 0 585000 -379.91525 -379.91525 -9.0090504e-07 -1.0011886e-06 -1.133346e-06 -5.6818049e-07 -379.91525 0 585076 -379.91525 -379.91525 3.4240701e-09 -2.5568708e-09 5.1433928e-09 7.6856882e-09 -379.91525 0 Loop time of 1.36571 on 1 procs for 675 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.912743279 -379.915249038 -379.915249038 Force two-norm initial, final = 0.648436 1.2119e-11 Force max component initial, final = 0.520791 6.71672e-12 Final line search alpha, max atom move = 1 6.71672e-12 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1877 | 1.1877 | 1.1877 | 0.0 | 86.96 Neigh | 0.05309 | 0.05309 | 0.05309 | 0.0 | 3.89 Comm | 0.031581 | 0.031581 | 0.031581 | 0.0 | 2.31 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.06 Other | | 0.09243 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 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 : 585076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585076 -380.04985 -380.04985 19.176194 504.30971 26.077482 -472.85861 -380.04985 0 585100 -380.05124 -380.05124 -8.033747 2.4102138 10.932992 -37.444446 -380.05124 0 585200 -380.05139 -380.05139 21.220197 24.554911 17.674911 21.430769 -380.05139 0 585300 -380.0514 -380.0514 0.74520312 2.0298604 0.94787789 -0.7421289 -380.0514 0 585400 -380.0514 -380.0514 -0.31438017 -0.26775963 0.10116426 -0.77654514 -380.0514 0 585500 -380.0514 -380.0514 0.024839976 0.023244042 0.020238491 0.031037395 -380.0514 0 585600 -380.0514 -380.0514 0.00069694741 0.00061228359 0.0006625496 0.00081600905 -380.0514 0 585700 -380.0514 -380.0514 3.3262369e-07 2.4850549e-07 2.5597984e-07 4.9338573e-07 -380.0514 0 585800 -380.0514 -380.0514 -3.791809e-09 2.8644677e-08 -3.4653411e-08 -5.3666935e-09 -380.0514 0 585887 -380.0514 -380.0514 1.0512091e-09 3.2592609e-09 4.843909e-10 -5.900245e-10 -380.0514 0 Loop time of 1.77057 on 1 procs for 811 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 = -380.049845657 -380.051400327 -380.051400327 Force two-norm initial, final = 0.618439 4.10208e-12 Force max component initial, final = 0.440574 2.84621e-12 Final line search alpha, max atom move = 1 2.84621e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5013 | 1.5013 | 1.5013 | 0.0 | 84.79 Neigh | 0.10746 | 0.10746 | 0.10746 | 0.0 | 6.07 Comm | 0.052425 | 0.052425 | 0.052425 | 0.0 | 2.96 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Modify | 0.00091815 | 0.00091815 | 0.00091815 | 0.0 | 0.05 Other | | 0.1082 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 Neighbor list builds = 130 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 : 585887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585887 -380.17517 -380.17517 33.918034 431.48884 51.842071 -381.57681 -380.17517 0 585900 -380.17592 -380.17592 31.290729 51.976037 -13.003237 54.899386 -380.17592 0 586000 -380.17606 -380.17606 -0.35317069 -0.22302834 -0.7736774 -0.062806325 -380.17606 0 586100 -380.17606 -380.17606 -0.36170384 -0.26072179 -0.3797944 -0.44459532 -380.17606 0 586200 -380.17606 -380.17606 -0.045069949 -0.059561324 -0.017867561 -0.057780963 -380.17606 0 586300 -380.17606 -380.17606 0.00016317805 -0.00011788293 -0.00012008633 0.0007275034 -380.17606 0 586400 -380.17606 -380.17606 7.9155404e-06 8.6771749e-06 8.5460455e-06 6.5234009e-06 -380.17606 0 586500 -380.17606 -380.17606 -3.1094399e-08 -1.0363397e-07 -3.8980518e-08 4.9331286e-08 -380.17606 0 586529 -380.17606 -380.17606 8.2945384e-09 7.8604575e-09 3.5746321e-09 1.3448526e-08 -380.17606 0 Loop time of 1.43105 on 1 procs for 642 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 = -380.175166269 -380.176055915 -380.176055915 Force two-norm initial, final = 0.514965 1.88069e-11 Force max component initial, final = 0.376942 1.17511e-11 Final line search alpha, max atom move = 1 1.17511e-11 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2831 | 1.2831 | 1.2831 | 0.0 | 89.66 Neigh | 0.032043 | 0.032043 | 0.032043 | 0.0 | 2.24 Comm | 0.028884 | 0.028884 | 0.028884 | 0.0 | 2.02 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00077534 | 0.00077534 | 0.00077534 | 0.0 | 0.05 Other | | 0.08608 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 586529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586529 -380.28443 -380.28443 9.3250754 304.08507 86.635479 -362.74532 -380.28443 0 586600 -380.28502 -380.28502 -2.5508503 -9.5712133 2.732635 -0.81397254 -380.28502 0 586700 -380.28503 -380.28503 -0.57012649 -0.54797728 -0.68808637 -0.47431583 -380.28503 0 586800 -380.28503 -380.28503 0.01715008 -1.1033888 0.61189889 0.54294014 -380.28503 0 586900 -380.28503 -380.28503 0.00055288096 -0.0018257259 -0.0071706018 0.010654971 -380.28503 0 587000 -380.28503 -380.28503 1.6672048e-05 -4.6209392e-06 -0.00023798883 0.00029262592 -380.28503 0 587100 -380.28503 -380.28503 2.2275731e-07 4.2625994e-08 -1.613058e-06 2.2387039e-06 -380.28503 0 587200 -380.28503 -380.28503 -1.0542815e-08 -2.4156926e-08 -4.6767258e-09 -2.7947928e-09 -380.28503 0 587289 -380.28503 -380.28503 9.1848815e-10 6.8499844e-10 -6.7271812e-10 2.7431841e-09 -380.28503 0 Loop time of 1.46599 on 1 procs for 760 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 = -380.28443249 -380.28502572 -380.28502572 Force two-norm initial, final = 0.426871 3.20829e-12 Force max component initial, final = 0.316887 2.39689e-12 Final line search alpha, max atom move = 1 2.39689e-12 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3035 | 1.3035 | 1.3035 | 0.0 | 88.92 Neigh | 0.028978 | 0.028978 | 0.028978 | 0.0 | 1.98 Comm | 0.033008 | 0.033008 | 0.033008 | 0.0 | 2.25 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00085902 | 0.00085902 | 0.00085902 | 0.0 | 0.06 Other | | 0.09944 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 587289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587289 -380.37577 -380.37577 -21.950077 179.39993 142.94891 -388.19908 -380.37577 0 587300 -380.37618 -380.37618 -15.201658 -23.233103 -26.502415 4.1305456 -380.37618 0 587400 -380.37631 -380.37631 6.9046932 13.514395 3.8358029 3.3638821 -380.37631 0 587500 -380.37632 -380.37632 0.028276974 -1.3337991 -0.89002365 2.3086536 -380.37632 0 587600 -380.37632 -380.37632 -1.1425638 -0.75033103 -0.50984344 -2.1675169 -380.37632 0 587700 -380.37632 -380.37632 0.024880841 0.026990279 0.0033415924 0.044310652 -380.37632 0 587800 -380.37632 -380.37632 0.032818976 0.020357029 0.041941184 0.036158713 -380.37632 0 587864 -380.37632 -380.37632 -0.0021589076 -0.0023534474 -0.0010856843 -0.0030375911 -380.37632 0 Loop time of 1.16174 on 1 procs for 575 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.375767684 -380.376317548 -380.376317548 Force two-norm initial, final = 0.39898 3.70999e-06 Force max component initial, final = 0.339116 2.65407e-06 Final line search alpha, max atom move = 1 2.65407e-06 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0112 | 1.0112 | 1.0112 | 0.0 | 87.04 Neigh | 0.046761 | 0.046761 | 0.046761 | 0.0 | 4.03 Comm | 0.027029 | 0.027029 | 0.027029 | 0.0 | 2.33 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.06 Other | | 0.07598 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35978 ave 35978 max 35978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35978 Ave neighs/atom = 310.155 Neighbor list builds = 62 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 587864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587864 -380.44798 -380.44798 -39.815605 48.625965 208.07117 -376.14395 -380.44798 0 587900 -380.44845 -380.44845 36.28167 50.973842 -0.29330514 58.164473 -380.44845 0 588000 -380.44849 -380.44849 -0.661128 -1.0093668 -0.73386028 -0.24015692 -380.44849 0 588100 -380.44849 -380.44849 0.43526383 0.62440735 0.6419258 0.039458325 -380.44849 0 588200 -380.44849 -380.44849 0.00066641833 0.0094942452 0.0047329878 -0.012227978 -380.44849 0 588300 -380.44849 -380.44849 -0.0019156565 0.0041428163 0.00049325951 -0.010383045 -380.44849 0 588400 -380.44849 -380.44849 -3.5846637e-05 -0.00060816819 7.9898672e-05 0.00042072961 -380.44849 0 588500 -380.44849 -380.44849 -3.1161108e-07 2.6004089e-07 3.151471e-07 -1.5100212e-06 -380.44849 0 588551 -380.44849 -380.44849 4.610261e-07 1.241067e-05 -1.7269087e-05 6.2414947e-06 -380.44849 0 Loop time of 1.47046 on 1 procs for 687 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 = -380.447975601 -380.448486957 -380.448486957 Force two-norm initial, final = 0.382343 1.99253e-08 Force max component initial, final = 0.328572 1.50821e-08 Final line search alpha, max atom move = 1 1.50821e-08 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3211 | 1.3211 | 1.3211 | 0.0 | 89.84 Neigh | 0.037287 | 0.037287 | 0.037287 | 0.0 | 2.54 Comm | 0.028812 | 0.028812 | 0.028812 | 0.0 | 1.96 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.05 Other | | 0.08231 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35998 ave 35998 max 35998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35998 Ave neighs/atom = 310.328 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 : 588551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588551 -380.49935 -380.49935 -37.864767 -74.431393 271.07887 -310.24178 -380.49935 0 588600 -380.49972 -380.49972 1.121896 -1.7773581 3.8293792 1.3136669 -380.49972 0 588700 -380.49974 -380.49974 -3.1480078 -2.9819569 -5.1386099 -1.3234567 -380.49974 0 588800 -380.49974 -380.49974 -2.107984 -2.1167934 -3.8114925 -0.39566615 -380.49974 0 588900 -380.49974 -380.49974 1.1479369 0.89670395 0.79454816 1.7525586 -380.49974 0 589000 -380.49974 -380.49974 0.04869248 -0.078018039 0.030409163 0.19368632 -380.49974 0 589100 -380.49974 -380.49974 0.0014642152 0.0014439475 0.0020176913 0.00093100671 -380.49974 0 589200 -380.49974 -380.49974 0.00015959557 0.00024648982 0.00010654044 0.00012575646 -380.49974 0 589300 -380.49974 -380.49974 1.5119806e-05 5.9897163e-06 2.210475e-05 1.726495e-05 -380.49974 0 589400 -380.49974 -380.49974 -4.6542408e-09 -7.4943186e-09 -4.5324418e-09 -1.9359618e-09 -380.49974 0 589407 -380.49974 -380.49974 2.2786314e-09 -6.2224503e-10 7.3321981e-09 1.2594116e-10 -380.49974 0 Loop time of 2.14005 on 1 procs for 856 steps with 116 atoms 74.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.499354539 -380.499737815 -380.499737815 Force two-norm initial, final = 0.369087 7.49681e-12 Force max component initial, final = 0.270989 6.40292e-12 Final line search alpha, max atom move = 1 6.40292e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9339 | 1.9339 | 1.9339 | 0.0 | 90.37 Neigh | 0.033724 | 0.033724 | 0.033724 | 0.0 | 1.58 Comm | 0.051277 | 0.051277 | 0.051277 | 0.0 | 2.40 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.00097179 | 0.00097179 | 0.00097179 | 0.0 | 0.05 Other | | 0.12 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36038 ave 36038 max 36038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36038 Ave neighs/atom = 310.672 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 : 589407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589407 -380.52814 -380.52814 -28.399166 -194.14317 315.05704 -206.11136 -380.52814 0 589500 -380.52836 -380.52836 -0.092150264 0.24496624 -1.1243444 0.60292737 -380.52836 0 589600 -380.52836 -380.52836 0.0062763916 0.055755619 0.0085606174 -0.045487061 -380.52836 0 589700 -380.52836 -380.52836 -0.00011186118 0.00022743958 9.0435967e-05 -0.00065345908 -380.52836 0 589709 -380.52836 -380.52836 0.00060297038 -0.0025389898 0.0031502084 0.0011976925 -380.52836 0 Loop time of 0.589755 on 1 procs for 302 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.528136657 -380.528360786 -380.528360786 Force two-norm initial, final = 0.371911 3.86052e-06 Force max component initial, final = 0.275181 2.75074e-06 Final line search alpha, max atom move = 1 2.75074e-06 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51814 | 0.51814 | 0.51814 | 0.0 | 87.86 Neigh | 0.021241 | 0.021241 | 0.021241 | 0.0 | 3.60 Comm | 0.012995 | 0.012995 | 0.012995 | 0.0 | 2.20 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.06 Other | | 0.03698 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36038 ave 36038 max 36038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36038 Ave neighs/atom = 310.672 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 : 589709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589709 -380.53309 -380.53309 -26.742102 -303.98388 317.07596 -93.318382 -380.53309 0 589800 -380.53322 -380.53322 1.3141726 1.9768598 3.3256122 -1.359954 -380.53322 0 589900 -380.53322 -380.53322 0.15428957 0.81520865 0.85589436 -1.2082343 -380.53322 0 590000 -380.53322 -380.53322 0.026964089 0.25835855 -0.25293528 0.075468991 -380.53322 0 590100 -380.53322 -380.53322 0.023036065 0.070092762 0.057463179 -0.058447744 -380.53322 0 590200 -380.53322 -380.53322 0.0066446205 0.0031369849 0.0053941664 0.01140271 -380.53322 0 590300 -380.53322 -380.53322 0.00010104777 0.00032783569 -0.00018594412 0.00016125174 -380.53322 0 590400 -380.53322 -380.53322 7.5909653e-06 1.5361676e-05 -0.00018887563 0.00019628685 -380.53322 0 590500 -380.53322 -380.53322 6.4332751e-07 4.7506284e-07 4.7307754e-07 9.8184216e-07 -380.53322 0 590600 -380.53322 -380.53322 -4.3817406e-09 -1.3780026e-10 -1.9561654e-09 -1.1051256e-08 -380.53322 0 590616 -380.53322 -380.53322 3.6033139e-10 1.582873e-09 1.2539019e-09 -1.7557808e-09 -380.53322 0 Loop time of 1.64519 on 1 procs for 907 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.533090336 -380.53321811 -380.53321811 Force two-norm initial, final = 0.39311 2.67342e-12 Force max component initial, final = 0.276935 1.53354e-12 Final line search alpha, max atom move = 1 1.53354e-12 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.484 | 1.484 | 1.484 | 0.0 | 90.20 Neigh | 0.016401 | 0.016401 | 0.016401 | 0.0 | 1.00 Comm | 0.035502 | 0.035502 | 0.035502 | 0.0 | 2.16 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.00095701 | 0.00095701 | 0.00095701 | 0.0 | 0.06 Other | | 0.1081 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36030 ave 36030 max 36030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36030 Ave neighs/atom = 310.603 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 : 590616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590616 -380.51427 -380.51427 -49.205664 -403.15087 259.36869 -3.8348086 -380.51427 0 590700 -380.51437 -380.51437 0.062167034 -0.64321855 -0.029703986 0.85942364 -380.51437 0 590800 -380.51437 -380.51437 -0.17271847 0.44628893 -0.5570348 -0.40740952 -380.51437 0 590900 -380.51437 -380.51437 -0.09449835 -0.03534369 -0.35065585 0.10250449 -380.51437 0 591000 -380.51437 -380.51437 0.010573783 -0.012110573 -0.018888957 0.062720878 -380.51437 0 591100 -380.51437 -380.51437 0.07723409 0.11155109 0.06099865 0.05915253 -380.51437 0 591200 -380.51437 -380.51437 0.00047607187 0.00045184992 0.00060431676 0.00037204894 -380.51437 0 591270 -380.51437 -380.51437 -3.0614092e-06 -1.2105621e-05 -2.338549e-05 2.6306884e-05 -380.51437 0 Loop time of 1.20753 on 1 procs for 654 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 = -380.514266149 -380.514368505 -380.514368505 Force two-norm initial, final = 0.419292 3.55538e-08 Force max component initial, final = 0.352104 2.29747e-08 Final line search alpha, max atom move = 1 2.29747e-08 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.093 | 1.093 | 1.093 | 0.0 | 90.52 Neigh | 0.009136 | 0.009136 | 0.009136 | 0.0 | 0.76 Comm | 0.025254 | 0.025254 | 0.025254 | 0.0 | 2.09 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 0.06 Other | | 0.07928 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36010 ave 36010 max 36010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36010 Ave neighs/atom = 310.431 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 : 591270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591270 -380.47337 -380.47337 -49.449781 -439.76699 196.11017 95.307468 -380.47337 0 591300 -380.47347 -380.47347 0.10415361 -1.3730532 -1.7298507 3.4153648 -380.47347 0 591400 -380.47347 -380.47347 0.55599339 0.51863922 0.3628897 0.78645125 -380.47347 0 591500 -380.47347 -380.47347 -0.011007088 0.16765241 -0.036162488 -0.16451118 -380.47347 0 591600 -380.47347 -380.47347 -0.062923623 -0.16625323 -0.18565106 0.16313342 -380.47347 0 591700 -380.47347 -380.47347 -0.018861647 -0.0046400455 0.04939511 -0.10134001 -380.47347 0 591800 -380.47347 -380.47347 -7.3800921e-05 0.045723324 0.033910207 -0.079854934 -380.47347 0 591900 -380.47347 -380.47347 -0.04405454 -0.082580505 -0.072374623 0.022791508 -380.47347 0 592000 -380.47347 -380.47347 0.0045231055 0.076334371 0.056372896 -0.11913795 -380.47347 0 592031 -380.47347 -380.47347 0.00063376563 0.0069601554 0.0083276951 -0.013386554 -380.47347 0 Loop time of 1.34703 on 1 procs for 761 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.473370579 -380.473472763 -380.473472763 Force two-norm initial, final = 0.429043 2.05275e-05 Force max component initial, final = 0.384069 1.16898e-05 Final line search alpha, max atom move = 1 1.16898e-05 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2214 | 1.2214 | 1.2214 | 0.0 | 90.68 Neigh | 0.0049975 | 0.0049975 | 0.0049975 | 0.0 | 0.37 Comm | 0.029441 | 0.029441 | 0.029441 | 0.0 | 2.19 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.02 Modify | 0.00080585 | 0.00080585 | 0.00080585 | 0.0 | 0.06 Other | | 0.09013 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36010 ave 36010 max 36010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36010 Ave neighs/atom = 310.431 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 592031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592031 -380.41321 -380.41321 6.8178716 -391.01423 164.43613 247.03172 -380.41321 0 592100 -380.41341 -380.41341 0.25442367 -0.11594143 5.0012133 -4.1220008 -380.41341 0 592200 -380.41341 -380.41341 0.61492201 -0.3704284 0.36789553 1.8472989 -380.41341 0 592300 -380.41341 -380.41341 0.024767269 0.033280948 0.025023001 0.015997859 -380.41341 0 592400 -380.41341 -380.41341 3.2229817e-05 0.00037710096 -0.00038847984 0.00010806833 -380.41341 0 592447 -380.41341 -380.41341 -6.9384945e-05 -6.6076918e-05 -6.6092943e-05 -7.5984974e-05 -380.41341 0 Loop time of 0.745254 on 1 procs for 416 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.413213511 -380.413407102 -380.413407102 Force two-norm initial, final = 0.429733 1.31057e-07 Force max component initial, final = 0.341478 6.63499e-08 Final line search alpha, max atom move = 1 6.63499e-08 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65816 | 0.65816 | 0.65816 | 0.0 | 88.31 Neigh | 0.020944 | 0.020944 | 0.020944 | 0.0 | 2.81 Comm | 0.017057 | 0.017057 | 0.017057 | 0.0 | 2.29 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.01 Modify | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.06 Other | | 0.04854 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35982 ave 35982 max 35982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35982 Ave neighs/atom = 310.19 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 : 592447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592447 -380.33886 -380.33886 74.117287 -344.51134 139.5646 427.29861 -380.33886 0 592500 -380.33942 -380.33942 -1.7857753 53.295706 -63.581662 4.9286298 -380.33942 0 592600 -380.33944 -380.33944 -1.4564298 -0.84483177 -2.3679331 -1.1565244 -380.33944 0 592700 -380.33944 -380.33944 -0.13525842 -0.1902932 -0.22021225 0.0047301912 -380.33944 0 592800 -380.33944 -380.33944 -0.0015565815 -0.017135926 0.026226209 -0.013760028 -380.33944 0 592814 -380.33944 -380.33944 -0.00015504789 -0.00010078588 -0.00077483919 0.00041048139 -380.33944 0 Loop time of 0.661562 on 1 procs for 367 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.338860752 -380.339438325 -380.339438325 Force two-norm initial, final = 0.499615 4.34101e-06 Force max component initial, final = 0.373167 8.64766e-07 Final line search alpha, max atom move = 1 8.64766e-07 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57073 | 0.57073 | 0.57073 | 0.0 | 86.27 Neigh | 0.033363 | 0.033363 | 0.033363 | 0.0 | 5.04 Comm | 0.015378 | 0.015378 | 0.015378 | 0.0 | 2.32 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.0003624 | 0.0003624 | 0.0003624 | 0.0 | 0.05 Other | | 0.04164 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 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 : 592814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592814 -380.25829 -380.25829 130.30136 -287.98114 123.01035 555.87489 -380.25829 0 592900 -380.25939 -380.25939 0.12502811 3.6936199 -6.3988134 3.0802779 -380.25939 0 593000 -380.2594 -380.2594 0.14654944 0.17521723 -0.38858222 0.6530133 -380.2594 0 593100 -380.2594 -380.2594 -0.020370018 0.3286419 0.12819066 -0.51794262 -380.2594 0 593200 -380.2594 -380.2594 -0.005494447 0.034888888 0.027962895 -0.079335124 -380.2594 0 593300 -380.2594 -380.2594 6.692509e-05 -0.00029215103 4.5416607e-05 0.0004475097 -380.2594 0 593400 -380.2594 -380.2594 2.125268e-05 -0.0001640974 0.00031109127 -8.3235832e-05 -380.2594 0 593500 -380.2594 -380.2594 -3.3197823e-06 -8.3251121e-06 -6.9409581e-06 5.3067231e-06 -380.2594 0 593600 -380.2594 -380.2594 -6.9783351e-10 -1.6091707e-09 1.6687122e-08 -1.7171452e-08 -380.2594 0 593700 -380.2594 -380.2594 1.4238935e-08 5.0971984e-10 2.0535145e-08 2.1671939e-08 -380.2594 0 593707 -380.2594 -380.2594 1.5973867e-10 1.8751162e-12 -3.1137312e-10 7.88714e-10 -380.2594 0 Loop time of 1.59154 on 1 procs for 893 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 = -380.258289391 -380.25939832 -380.25939832 Force two-norm initial, final = 0.567232 1.75394e-12 Force max component initial, final = 0.485477 6.8871e-13 Final line search alpha, max atom move = 1 6.8871e-13 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4238 | 1.4238 | 1.4238 | 0.0 | 89.46 Neigh | 0.032467 | 0.032467 | 0.032467 | 0.0 | 2.04 Comm | 0.034251 | 0.034251 | 0.034251 | 0.0 | 2.15 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.02 Modify | 0.00090837 | 0.00090837 | 0.00090837 | 0.0 | 0.06 Other | | 0.09991 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35986 ave 35986 max 35986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35986 Ave neighs/atom = 310.224 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 : 593707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593707 -380.18148 -380.18148 166.81474 -196.89573 122.38464 574.95531 -380.18148 0 593800 -380.18278 -380.18278 -9.8374294 -11.704874 -9.6001084 -8.2073063 -380.18278 0 593900 -380.18278 -380.18278 0.046931363 0.1460718 0.10440399 -0.1096817 -380.18278 0 594000 -380.18278 -380.18278 0.0076070669 -0.0090281599 0.012235284 0.019614077 -380.18278 0 594100 -380.18278 -380.18278 5.8450985e-05 -0.0021017764 -0.0015761121 0.0038532415 -380.18278 0 594200 -380.18278 -380.18278 2.0433404e-06 2.0087262e-06 2.1571739e-06 1.964121e-06 -380.18278 0 594242 -380.18278 -380.18278 -3.1362418e-09 -6.6084833e-09 6.2930908e-09 -9.093333e-09 -380.18278 0 Loop time of 1.39427 on 1 procs for 535 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 = -380.181476919 -380.182781374 -380.182781374 Force two-norm initial, final = 0.55427 3.08533e-11 Force max component initial, final = 0.502187 7.94139e-12 Final line search alpha, max atom move = 1 7.94139e-12 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.17 | 1.17 | 1.17 | 0.0 | 83.91 Neigh | 0.071172 | 0.071172 | 0.071172 | 0.0 | 5.10 Comm | 0.037191 | 0.037191 | 0.037191 | 0.0 | 2.67 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.05 Other | | 0.1151 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 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 : 594242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594242 -380.11584 -380.11584 95.524639 -264.02704 104.70556 445.8954 -380.11584 0 594300 -380.11668 -380.11668 -8.4577246 -15.268425 4.4267091 -14.531458 -380.11668 0 594400 -380.1167 -380.1167 -0.16258127 0.079494795 -0.77922168 0.21198306 -380.1167 0 594500 -380.1167 -380.1167 -0.00052974524 -0.044127871 0.024125947 0.018412688 -380.1167 0 594600 -380.1167 -380.1167 -1.8715233e-06 0.00023263566 -0.00042737161 0.00018912138 -380.1167 0 594642 -380.1167 -380.1167 -1.1979684e-05 -9.8280395e-06 -8.2452014e-06 -1.7865812e-05 -380.1167 0 Loop time of 0.879303 on 1 procs for 400 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 = -380.115836707 -380.116698047 -380.116698047 Force two-norm initial, final = 0.471833 6.74894e-08 Force max component initial, final = 0.38951 1.56045e-08 Final line search alpha, max atom move = 1 1.56045e-08 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7552 | 0.7552 | 0.7552 | 0.0 | 85.89 Neigh | 0.033389 | 0.033389 | 0.033389 | 0.0 | 3.80 Comm | 0.019211 | 0.019211 | 0.019211 | 0.0 | 2.18 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 0.06 Other | | 0.0709 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35954 ave 35954 max 35954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35954 Ave neighs/atom = 309.948 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 : 594642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594642 -380.06404 -380.06404 -9.6685637 -350.29334 66.223625 255.06403 -380.06404 0 594700 -380.06437 -380.06437 5.8644647 6.8248439 2.6450616 8.1234885 -380.06437 0 594800 -380.06437 -380.06437 -3.3240608 -4.4416356 0.52937555 -6.0599222 -380.06437 0 594900 -380.06437 -380.06437 -0.18634715 0.2203548 -0.089504291 -0.68989194 -380.06437 0 595000 -380.06437 -380.06437 0.028254397 0.016794937 -0.00052389768 0.068492153 -380.06437 0 595100 -380.06437 -380.06437 0.0012626568 -0.0078711714 -0.0018954183 0.01355456 -380.06437 0 595200 -380.06437 -380.06437 0.00012987228 7.2800209e-05 0.00010868177 0.00020813485 -380.06437 0 595300 -380.06437 -380.06437 9.5178163e-07 9.6543411e-07 1.063743e-06 8.2616777e-07 -380.06437 0 595400 -380.06437 -380.06437 -1.2144171e-09 -4.3521438e-09 7.3781869e-09 -6.6692942e-09 -380.06437 0 595426 -380.06437 -380.06437 -2.8979461e-09 2.864278e-09 -1.388605e-09 -1.0169511e-08 -380.06437 0 Loop time of 1.53434 on 1 procs for 784 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.064035883 -380.064370647 -380.064370647 Force two-norm initial, final = 0.387406 1.10143e-11 Force max component initial, final = 0.30602 8.88292e-12 Final line search alpha, max atom move = 1 8.88292e-12 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3599 | 1.3599 | 1.3599 | 0.0 | 88.63 Neigh | 0.034993 | 0.034993 | 0.034993 | 0.0 | 2.28 Comm | 0.034608 | 0.034608 | 0.034608 | 0.0 | 2.26 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.00092673 | 0.00092673 | 0.00092673 | 0.0 | 0.06 Other | | 0.1037 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5963 ave 5963 max 5963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 595426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595426 -380.02988 -380.02988 -41.301708 -252.07239 21.852288 106.31498 -380.02988 0 595500 -380.02996 -380.02996 0.072767207 -0.069737755 0.27930454 0.0087348366 -380.02996 0 595600 -380.02996 -380.02996 -0.027917452 -0.097481499 -0.6660034 0.67973254 -380.02996 0 595700 -380.02996 -380.02996 -0.0016221966 0.002749144 2.9559658e-05 -0.0076452933 -380.02996 0 595800 -380.02996 -380.02996 -0.00054558969 0.0035503412 -0.0055442907 0.0003571804 -380.02996 0 595900 -380.02996 -380.02996 -0.0003322642 -0.0025710353 -0.00065944848 0.0022336912 -380.02996 0 596000 -380.02996 -380.02996 -2.3425317e-05 0.00018037767 -0.00031973387 6.9080252e-05 -380.02996 0 596100 -380.02996 -380.02996 -2.4590606e-06 -1.7259824e-05 -4.4076715e-06 1.4290313e-05 -380.02996 0 596200 -380.02996 -380.02996 1.3416885e-06 1.4062848e-06 1.2467767e-06 1.3720042e-06 -380.02996 0 596224 -380.02996 -380.02996 1.2727793e-08 -3.9719021e-10 -5.7725904e-09 4.4353159e-08 -380.02996 0 Loop time of 1.60379 on 1 procs for 798 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 = -380.02987696 -380.029956735 -380.029956735 Force two-norm initial, final = 0.24131 5.6483e-11 Force max component initial, final = 0.220213 3.87436e-11 Final line search alpha, max atom move = 1 3.87436e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4316 | 1.4316 | 1.4316 | 0.0 | 89.26 Neigh | 0.013866 | 0.013866 | 0.013866 | 0.0 | 0.86 Comm | 0.049912 | 0.049912 | 0.049912 | 0.0 | 3.11 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.0009408 | 0.0009408 | 0.0009408 | 0.0 | 0.06 Other | | 0.1073 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 596224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596224 -380.01754 -380.01754 -33.17488 -64.530966 -20.9614 -14.032273 -380.01754 0 596300 -380.01755 -380.01755 -1.7767063 -2.6258234 -1.0024495 -1.7018461 -380.01755 0 596400 -380.01755 -380.01755 0.2484128 -0.33179309 0.76220422 0.31482727 -380.01755 0 596500 -380.01755 -380.01755 0.24232787 0.26124191 0.2538853 0.2118564 -380.01755 0 596600 -380.01755 -380.01755 -0.016655159 -0.041018474 -0.029846644 0.020899642 -380.01755 0 596700 -380.01755 -380.01755 0.00048122048 0.0011667502 0.0012521755 -0.00097526428 -380.01755 0 596800 -380.01755 -380.01755 0.00042633725 0.00061186436 -0.00023962355 0.00090677095 -380.01755 0 596900 -380.01755 -380.01755 -5.5964159e-06 -1.1408342e-05 -2.8373047e-06 -2.5436016e-06 -380.01755 0 597000 -380.01755 -380.01755 8.3167566e-08 1.0306407e-07 8.3132156e-08 6.3306476e-08 -380.01755 0 597062 -380.01755 -380.01755 1.1846103e-08 1.5590046e-09 9.9620406e-09 2.4017265e-08 -380.01755 0 Loop time of 1.67873 on 1 procs for 838 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 = -380.01754414 -380.017552985 -380.017552985 Force two-norm initial, final = 0.0611871 2.42866e-11 Force max component initial, final = 0.0563735 2.09806e-11 Final line search alpha, max atom move = 1 2.09806e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5197 | 1.5197 | 1.5197 | 0.0 | 90.53 Neigh | 0.0083494 | 0.0083494 | 0.0083494 | 0.0 | 0.50 Comm | 0.035774 | 0.035774 | 0.035774 | 0.0 | 2.13 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.0010457 | 0.0010457 | 0.0010457 | 0.0 | 0.06 Other | | 0.1137 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 597062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597062 -380.02853 -380.02853 -22.497584 124.41877 -62.048207 -129.86332 -380.02853 0 597100 -380.02863 -380.02863 4.6132788 5.3284844 -9.0183482 17.5297 -380.02863 0 597200 -380.02863 -380.02863 0.076372815 0.0083660567 -0.056433837 0.27718623 -380.02863 0 597300 -380.02863 -380.02863 0.097466671 0.10798393 -0.18412999 0.36854607 -380.02863 0 597400 -380.02863 -380.02863 0.020320093 0.015868587 -0.012274597 0.057366288 -380.02863 0 597500 -380.02863 -380.02863 -0.011764169 -0.027743598 0.019403721 -0.026952628 -380.02863 0 597600 -380.02863 -380.02863 -0.0030676663 -0.00058413632 -0.011350847 0.0027319844 -380.02863 0 597700 -380.02863 -380.02863 -0.00087409955 -0.0014840547 0.00036904776 -0.0015072917 -380.02863 0 597800 -380.02863 -380.02863 -2.0015621e-05 -0.00025596028 -0.00012907081 0.00032498423 -380.02863 0 597900 -380.02863 -380.02863 5.8165191e-07 5.0799189e-07 8.9445229e-07 3.4251156e-07 -380.02863 0 598000 -380.02863 -380.02863 -6.3298995e-09 -2.8143136e-08 -4.907403e-08 5.8227468e-08 -380.02863 0 598060 -380.02863 -380.02863 -3.6229935e-09 -2.7118533e-09 -3.3521461e-09 -4.8049812e-09 -380.02863 0 Loop time of 2.53842 on 1 procs for 998 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 = -380.028527809 -380.028634525 -380.028634525 Force two-norm initial, final = 0.16935 6.53153e-12 Force max component initial, final = 0.113444 4.19765e-12 Final line search alpha, max atom move = 1 4.19765e-12 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3094 | 2.3094 | 2.3094 | 0.0 | 90.98 Neigh | 0.010341 | 0.010341 | 0.010341 | 0.0 | 0.41 Comm | 0.044037 | 0.044037 | 0.044037 | 0.0 | 1.73 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.01 Modify | 0.0013194 | 0.0013194 | 0.0013194 | 0.0 | 0.05 Other | | 0.173 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 598060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598060 -380.06151 -380.06151 -43.79035 224.46494 -98.601735 -257.23426 -380.06151 0 598100 -380.06186 -380.06186 6.3211404 -6.3453706 -3.6685813 28.977373 -380.06186 0 598200 -380.06191 -380.06191 4.2135434 5.0195965 4.5926409 3.0283928 -380.06191 0 598300 -380.06191 -380.06191 1.0223054 0.98627705 1.2439213 0.83671795 -380.06191 0 598400 -380.06191 -380.06191 0.5595273 0.89894646 0.95895006 -0.17931461 -380.06191 0 598500 -380.06191 -380.06191 -0.011052135 -0.016847234 -0.011459347 -0.0048498238 -380.06191 0 598600 -380.06191 -380.06191 -0.00088357009 0.0018011562 -0.0018035068 -0.0026483597 -380.06191 0 598700 -380.06191 -380.06191 -0.00023252011 -0.00012237835 -0.00030878509 -0.00026639689 -380.06191 0 598800 -380.06191 -380.06191 -3.7076225e-08 5.5229666e-06 -1.7089425e-05 1.145523e-05 -380.06191 0 598900 -380.06191 -380.06191 -1.6890112e-09 9.4141453e-10 -6.1707711e-09 1.6232314e-10 -380.06191 0 598931 -380.06191 -380.06191 -2.6028574e-09 5.4895892e-10 -6.4965134e-09 -1.8610176e-09 -380.06191 0 Loop time of 1.86434 on 1 procs for 871 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 = -380.061506554 -380.061912283 -380.061912283 Force two-norm initial, final = 0.316619 7.61463e-12 Force max component initial, final = 0.224704 5.6748e-12 Final line search alpha, max atom move = 1 5.6748e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5871 | 1.5871 | 1.5871 | 0.0 | 85.13 Neigh | 0.11048 | 0.11048 | 0.11048 | 0.0 | 5.93 Comm | 0.043343 | 0.043343 | 0.043343 | 0.0 | 2.32 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.01 Modify | 0.0010228 | 0.0010228 | 0.0010228 | 0.0 | 0.05 Other | | 0.1221 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 Neighbor list builds = 130 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 598931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598931 -380.11457 -380.11457 -123.66214 157.67859 -125.42371 -403.24129 -380.11457 0 599000 -380.11552 -380.11552 1.2074073 -3.0849541 2.7489927 3.9581834 -380.11552 0 599100 -380.11553 -380.11553 0.57720425 1.7114445 0.091292135 -0.071123887 -380.11553 0 599200 -380.11553 -380.11553 0.90446097 1.967764 -0.3388733 1.0844922 -380.11553 0 599300 -380.11553 -380.11553 -0.00059225316 -0.0016496162 0.0040203186 -0.0041474619 -380.11553 0 599373 -380.11553 -380.11553 -0.0017070841 -0.0018866815 -0.0019888711 -0.0012456997 -380.11553 0 Loop time of 0.890215 on 1 procs for 442 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.114567569 -380.115534335 -380.115534335 Force two-norm initial, final = 0.40535 2.74493e-06 Force max component initial, final = 0.352223 1.73699e-06 Final line search alpha, max atom move = 1 1.73699e-06 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76293 | 0.76293 | 0.76293 | 0.0 | 85.70 Neigh | 0.046952 | 0.046952 | 0.046952 | 0.0 | 5.27 Comm | 0.021102 | 0.021102 | 0.021102 | 0.0 | 2.37 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.01 Modify | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.06 Other | | 0.05864 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 599373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599373 -380.18497 -380.18497 -141.89598 178.68213 -136.46193 -467.90816 -380.18497 0 599400 -380.18606 -380.18606 15.669401 -14.290123 -14.874976 76.173302 -380.18606 0 599500 -380.1862 -380.1862 4.4589366 0.64350394 7.2655208 5.467785 -380.1862 0 599600 -380.1862 -380.1862 -0.031454475 0.39194179 -0.36086178 -0.12544344 -380.1862 0 599700 -380.1862 -380.1862 0.11597545 -0.025860353 0.23043061 0.14335609 -380.1862 0 599800 -380.1862 -380.1862 0.0032052875 -9.69595e-05 0.032563698 -0.022850876 -380.1862 0 599893 -380.1862 -380.1862 -0.0024281084 -0.001171841 -0.0073138275 0.0012013432 -380.1862 0 Loop time of 1.03889 on 1 procs for 520 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.184965757 -380.186200643 -380.186200643 Force two-norm initial, final = 0.466343 6.68447e-06 Force max component initial, final = 0.408647 6.38661e-06 Final line search alpha, max atom move = 1 6.38661e-06 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86511 | 0.86511 | 0.86511 | 0.0 | 83.27 Neigh | 0.079407 | 0.079407 | 0.079407 | 0.0 | 7.64 Comm | 0.02619 | 0.02619 | 0.02619 | 0.0 | 2.52 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.06 Other | | 0.06745 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 599893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599893 -380.26395 -380.26395 -64.029698 339.73199 -142.79629 -389.02479 -380.26395 0 599900 -380.2645 -380.2645 11.248079 -1.215222 5.440343 29.519116 -380.2645 0 600000 -380.26477 -380.26477 2.8926712 -0.50210802 9.657711 -0.47758953 -380.26477 0 600100 -380.26477 -380.26477 1.0306331 1.3020923 0.50572633 1.2840806 -380.26477 0 600200 -380.26477 -380.26477 0.0037779407 0.012756856 0.008438625 -0.0098616592 -380.26477 0 600300 -380.26477 -380.26477 0.00030754533 6.8190452e-05 0.0010654402 -0.00021099465 -380.26477 0 600400 -380.26477 -380.26477 1.3328548e-06 1.073472e-05 1.2826542e-05 -1.9562697e-05 -380.26477 0 600500 -380.26477 -380.26477 2.9406669e-07 3.2866437e-08 3.5726689e-07 4.9206673e-07 -380.26477 0 600600 -380.26477 -380.26477 1.0283586e-07 1.8818809e-07 9.8568491e-08 2.1750993e-08 -380.26477 0 600652 -380.26477 -380.26477 1.5130908e-08 7.7791048e-08 -2.4671935e-08 -7.7263875e-09 -380.26477 0 Loop time of 1.60913 on 1 procs for 759 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 = -380.263949174 -380.264771425 -380.264771425 Force two-norm initial, final = 0.476277 7.1933e-11 Force max component initial, final = 0.339697 6.79043e-11 Final line search alpha, max atom move = 1 6.79043e-11 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4007 | 1.4007 | 1.4007 | 0.0 | 87.05 Neigh | 0.05203 | 0.05203 | 0.05203 | 0.0 | 3.23 Comm | 0.052673 | 0.052673 | 0.052673 | 0.0 | 3.27 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.00096679 | 0.00096679 | 0.00096679 | 0.0 | 0.06 Other | | 0.1025 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 600652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600652 -380.33972 -380.33972 15.355694 435.46008 -169.05583 -220.33717 -380.33972 0 600700 -380.34001 -380.34001 -3.1526131 -5.5419632 7.3424478 -11.258324 -380.34001 0 600800 -380.34002 -380.34002 1.6338818 2.3385171 0.48279945 2.0803288 -380.34002 0 600900 -380.34002 -380.34002 0.04614621 0.0061264436 0.047469424 0.084842762 -380.34002 0 600983 -380.34002 -380.34002 -0.0045123186 -0.014673123 -0.0024441155 0.0035802828 -380.34002 0 Loop time of 0.660559 on 1 procs for 331 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.339724572 -380.340017844 -380.340017844 Force two-norm initial, final = 0.453459 1.60554e-05 Force max component initial, final = 0.380211 1.28074e-05 Final line search alpha, max atom move = 1 1.28074e-05 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57281 | 0.57281 | 0.57281 | 0.0 | 86.72 Neigh | 0.025748 | 0.025748 | 0.025748 | 0.0 | 3.90 Comm | 0.015728 | 0.015728 | 0.015728 | 0.0 | 2.38 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00039554 | 0.00039554 | 0.00039554 | 0.0 | 0.06 Other | | 0.04581 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 600983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600983 -380.40255 -380.40255 92.478449 513.4619 -194.27336 -41.753189 -380.40255 0 601000 -380.40265 -380.40265 0.31333325 8.5608757 -11.507704 3.8868285 -380.40265 0 601100 -380.40266 -380.40266 1.4878547 2.8679139 1.2973573 0.29829302 -380.40266 0 601200 -380.40266 -380.40266 0.036302756 0.3476937 0.14409269 -0.38287813 -380.40266 0 601300 -380.40266 -380.40266 0.0070067444 0.006414892 0.0032495432 0.011355798 -380.40266 0 601400 -380.40266 -380.40266 1.9918732e-06 6.3740609e-06 -1.2249511e-06 8.265098e-07 -380.40266 0 601500 -380.40266 -380.40266 5.9159425e-08 8.208391e-08 3.0473811e-08 6.4920555e-08 -380.40266 0 601514 -380.40266 -380.40266 -2.898239e-08 -1.4711526e-08 -1.5975382e-08 -5.6260262e-08 -380.40266 0 Loop time of 1.30336 on 1 procs for 531 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 = -380.40254695 -380.402656925 -380.402656925 Force two-norm initial, final = 0.480863 5.30101e-11 Force max component initial, final = 0.448313 4.91278e-11 Final line search alpha, max atom move = 1 4.91278e-11 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1673 | 1.1673 | 1.1673 | 0.0 | 89.56 Neigh | 0.011568 | 0.011568 | 0.011568 | 0.0 | 0.89 Comm | 0.024853 | 0.024853 | 0.024853 | 0.0 | 1.91 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.05 Other | | 0.09875 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35954 ave 35954 max 35954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35954 Ave neighs/atom = 309.948 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 : 601514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601514 -380.44623 -380.44623 135.44782 548.13725 -223.70652 81.912741 -380.44623 0 601600 -380.44638 -380.44638 -2.0688788 -3.9220442 -1.7465257 -0.53806646 -380.44638 0 601700 -380.44638 -380.44638 -0.96163348 -0.69706215 -1.8748845 -0.31295376 -380.44638 0 601800 -380.44638 -380.44638 -0.31038301 0.01392389 0.5771452 -1.5222181 -380.44638 0 601900 -380.44638 -380.44638 -0.049138125 -0.069655269 -0.019535632 -0.058223473 -380.44638 0 602000 -380.44638 -380.44638 -0.0025632075 0.0030285853 -0.025782828 0.01506462 -380.44638 0 602100 -380.44638 -380.44638 0.00014759507 0.00028603976 0.00035064538 -0.00019389993 -380.44638 0 602200 -380.44638 -380.44638 -5.4888099e-05 -7.5875026e-05 -6.4307387e-05 -2.4481883e-05 -380.44638 0 602300 -380.44638 -380.44638 2.925997e-08 -3.8422232e-07 4.6839123e-07 3.6110022e-09 -380.44638 0 602400 -380.44638 -380.44638 -3.3094987e-09 -4.2081304e-09 -4.5505569e-09 -1.169809e-09 -380.44638 0 602413 -380.44638 -380.44638 -2.6153079e-09 1.1127581e-08 5.007132e-09 -2.3980637e-08 -380.44638 0 Loop time of 1.97858 on 1 procs for 899 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 = -380.446226099 -380.446380603 -380.446380603 Force two-norm initial, final = 0.522505 2.37444e-11 Force max component initial, final = 0.478618 2.09412e-11 Final line search alpha, max atom move = 1 2.09412e-11 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7903 | 1.7903 | 1.7903 | 0.0 | 90.49 Neigh | 0.015878 | 0.015878 | 0.015878 | 0.0 | 0.80 Comm | 0.053543 | 0.053543 | 0.053543 | 0.0 | 2.71 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.0010664 | 0.0010664 | 0.0010664 | 0.0 | 0.05 Other | | 0.1175 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35962 ave 35962 max 35962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35962 Ave neighs/atom = 310.017 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 : 602413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602413 -380.46752 -380.46752 114.4796 477.58534 -279.29116 145.14463 -380.46752 0 602500 -380.46771 -380.46771 -11.863025 -5.5279438 -0.044814124 -30.016317 -380.46771 0 602600 -380.46771 -380.46771 -1.6446721 0.85917112 -2.9809266 -2.8122608 -380.46771 0 602700 -380.46771 -380.46771 -0.17180889 -0.19369777 1.0579487 -1.3796776 -380.46771 0 602800 -380.46771 -380.46771 0.1062064 0.39436393 0.17095258 -0.24669729 -380.46771 0 602900 -380.46771 -380.46771 0.033348061 0.015913487 0.024353139 0.059777556 -380.46771 0 603000 -380.46771 -380.46771 0.016829141 0.011210346 0.037306016 0.0019710603 -380.46771 0 603100 -380.46771 -380.46771 0.0040799351 0.001639598 0.0050692526 0.0055309546 -380.46771 0 603164 -380.46771 -380.46771 -2.5929103e-07 -4.6165589e-06 -8.8331019e-06 1.2671788e-05 -380.46771 0 Loop time of 1.5691 on 1 procs for 751 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 = -380.46752055 -380.467712573 -380.467712573 Force two-norm initial, final = 0.500491 7.01529e-08 Force max component initial, final = 0.417054 1.60804e-08 Final line search alpha, max atom move = 1 1.60804e-08 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3753 | 1.3753 | 1.3753 | 0.0 | 87.65 Neigh | 0.04042 | 0.04042 | 0.04042 | 0.0 | 2.58 Comm | 0.034488 | 0.034488 | 0.034488 | 0.0 | 2.20 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.00090337 | 0.00090337 | 0.00090337 | 0.0 | 0.06 Other | | 0.1177 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 603164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603164 -380.46502 -380.46502 71.770735 354.0429 -312.3853 173.6546 -380.46502 0 603200 -380.4652 -380.4652 11.231221 32.099526 13.502568 -11.908432 -380.4652 0 603300 -380.46522 -380.46522 -1.5207715 1.0659692 -1.7384802 -3.8898034 -380.46522 0 603400 -380.46522 -380.46522 0.83439979 -0.098075844 1.6255277 0.97574751 -380.46522 0 603500 -380.46522 -380.46522 -0.35585745 -0.57518438 -0.39350087 -0.0988871 -380.46522 0 603600 -380.46522 -380.46522 -0.0230148 -0.028702804 -0.022628133 -0.017713463 -380.46522 0 603700 -380.46522 -380.46522 -0.0024083698 0.0025439227 -0.0064871155 -0.0032819166 -380.46522 0 603800 -380.46522 -380.46522 -0.00044468111 -0.0014121589 -0.00011699662 0.00019511223 -380.46522 0 603900 -380.46522 -380.46522 -1.5461372e-07 -1.2619062e-06 7.0179696e-07 9.6268074e-08 -380.46522 0 604000 -380.46522 -380.46522 4.3158078e-09 5.4174083e-09 2.1769853e-09 5.3530299e-09 -380.46522 0 604051 -380.46522 -380.46522 -2.9902919e-09 -3.4470037e-09 -1.1877084e-08 6.3532114e-09 -380.46522 0 Loop time of 1.71629 on 1 procs for 887 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 = -380.465016812 -380.46521738 -380.46521738 Force two-norm initial, final = 0.440591 1.23655e-11 Force max component initial, final = 0.309198 1.03761e-11 Final line search alpha, max atom move = 1 1.03761e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4332 | 1.4332 | 1.4332 | 0.0 | 83.50 Neigh | 0.12611 | 0.12611 | 0.12611 | 0.0 | 7.35 Comm | 0.053325 | 0.053325 | 0.053325 | 0.0 | 3.11 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.00096154 | 0.00096154 | 0.00096154 | 0.0 | 0.06 Other | | 0.1025 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 604051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604051 -380.43946 -380.43946 46.877246 222.6346 -289.52594 207.52307 -380.43946 0 604100 -380.43967 -380.43967 -28.190943 -19.529668 -33.756887 -31.286274 -380.43967 0 604200 -380.43969 -380.43969 1.195043 -0.26041596 1.8516943 1.9938507 -380.43969 0 604300 -380.43969 -380.43969 -0.47046402 -0.4806455 -0.58563549 -0.34511106 -380.43969 0 604400 -380.43969 -380.43969 -0.0022712586 -0.015134848 0.00042984609 0.0078912261 -380.43969 0 604500 -380.43969 -380.43969 -3.8349395e-06 -6.4248891e-06 -6.6911614e-06 1.6112321e-06 -380.43969 0 604600 -380.43969 -380.43969 -2.2948745e-08 -1.9872111e-08 -3.1400413e-08 -1.7573711e-08 -380.43969 0 604700 -380.43969 -380.43969 5.3616048e-09 -1.4537324e-09 6.5468947e-09 1.0991652e-08 -380.43969 0 604786 -380.43969 -380.43969 1.9816222e-09 1.636659e-09 1.1086048e-09 3.1996028e-09 -380.43969 0 Loop time of 1.31375 on 1 procs for 735 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.439461647 -380.439691487 -380.439691487 Force two-norm initial, final = 0.368864 3.58251e-12 Force max component initial, final = 0.252871 2.79431e-12 Final line search alpha, max atom move = 1 2.79431e-12 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1338 | 1.1338 | 1.1338 | 0.0 | 86.30 Neigh | 0.060204 | 0.060204 | 0.060204 | 0.0 | 4.58 Comm | 0.032021 | 0.032021 | 0.032021 | 0.0 | 2.44 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.06 Other | | 0.08677 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 604786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604786 -380.39274 -380.39274 36.479196 94.431554 -233.65157 248.6576 -380.39274 0 604800 -380.39296 -380.39296 6.9279619 17.241559 3.2300599 0.31226693 -380.39296 0 604900 -380.39302 -380.39302 -5.3891706 -0.71490488 -6.3610999 -9.0915069 -380.39302 0 605000 -380.39302 -380.39302 0.29977521 -2.2682523 1.3516046 1.8159734 -380.39302 0 605100 -380.39302 -380.39302 -0.51186259 -0.0037997826 -0.48918499 -1.042603 -380.39302 0 605200 -380.39302 -380.39302 -0.072501103 -0.015869267 -0.086850129 -0.11478391 -380.39302 0 605300 -380.39302 -380.39302 -1.6269723e-05 0.0018719563 -0.00062083631 -0.0012999291 -380.39302 0 605400 -380.39302 -380.39302 -1.8437053e-06 1.058356e-05 -3.5815981e-06 -1.2533078e-05 -380.39302 0 605500 -380.39302 -380.39302 6.0712287e-08 -4.4363903e-07 2.3920552e-06 -1.7662793e-06 -380.39302 0 605600 -380.39302 -380.39302 -7.0982227e-08 -3.4845803e-08 -1.766768e-07 -1.4240716e-09 -380.39302 0 605682 -380.39302 -380.39302 9.9756645e-10 4.0524714e-09 -1.3919718e-09 3.3219967e-10 -380.39302 0 Loop time of 1.55351 on 1 procs for 896 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.392743665 -380.393020279 -380.393020279 Force two-norm initial, final = 0.312516 4.8048e-12 Force max component initial, final = 0.217189 3.53961e-12 Final line search alpha, max atom move = 1 3.53961e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3905 | 1.3905 | 1.3905 | 0.0 | 89.51 Neigh | 0.020123 | 0.020123 | 0.020123 | 0.0 | 1.30 Comm | 0.035192 | 0.035192 | 0.035192 | 0.0 | 2.27 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.0010047 | 0.0010047 | 0.0010047 | 0.0 | 0.06 Other | | 0.1065 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 605682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605682 -380.32697 -380.32697 23.435889 -36.302312 -167 273.60997 -380.32697 0 605700 -380.32723 -380.32723 -64.051898 -38.522539 -73.521211 -80.111944 -380.32723 0 605800 -380.32727 -380.32727 -3.9864204 -4.9094901 -4.8132604 -2.2365107 -380.32727 0 605900 -380.32727 -380.32727 -0.32409163 0.69501151 0.19805996 -1.8653464 -380.32727 0 606000 -380.32727 -380.32727 -0.25581174 -0.70673843 0.50734838 -0.56804517 -380.32727 0 606100 -380.32727 -380.32727 0.15402421 0.22133264 0.17086508 0.069874917 -380.32727 0 606104 -380.32727 -380.32727 0.011813981 0.028623559 -0.03585479 0.042673173 -380.32727 0 Loop time of 0.756815 on 1 procs for 422 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.32697086 -380.327273927 -380.327273927 Force two-norm initial, final = 0.286284 5.74598e-05 Force max component initial, final = 0.238997 3.72701e-05 Final line search alpha, max atom move = 1 3.72701e-05 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65008 | 0.65008 | 0.65008 | 0.0 | 85.90 Neigh | 0.038296 | 0.038296 | 0.038296 | 0.0 | 5.06 Comm | 0.018274 | 0.018274 | 0.018274 | 0.0 | 2.41 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.06 Other | | 0.04963 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 606104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606104 -380.24386 -380.24386 8.8049538 -159.74519 -104.11543 290.27549 -380.24386 0 606200 -380.2442 -380.2442 -6.6796057 -8.8403434 -5.7641958 -5.4342777 -380.2442 0 606300 -380.24421 -380.24421 2.3766898 -0.94572091 2.6773611 5.3984294 -380.24421 0 606400 -380.24421 -380.24421 0.034050757 0.22913585 -0.96933623 0.84235266 -380.24421 0 606500 -380.24421 -380.24421 -0.056775401 -0.050865774 -0.063401988 -0.056058442 -380.24421 0 606600 -380.24421 -380.24421 -2.9809062e-05 -0.00020521777 -0.00011837201 0.00023416259 -380.24421 0 606700 -380.24421 -380.24421 1.490717e-05 7.3019833e-06 3.9782897e-05 -2.3633708e-06 -380.24421 0 606800 -380.24421 -380.24421 7.9286157e-09 1.4798917e-07 -1.6999876e-08 -1.0720345e-07 -380.24421 0 606900 -380.24421 -380.24421 3.8988178e-09 8.2166895e-09 1.3753171e-09 2.1044469e-09 -380.24421 0 606936 -380.24421 -380.24421 1.0214438e-09 2.2189287e-09 -3.1755979e-10 1.1629625e-09 -380.24421 0 Loop time of 1.44622 on 1 procs for 832 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.243859836 -380.244207661 -380.244207661 Force two-norm initial, final = 0.30883 2.69235e-12 Force max component initial, final = 0.253565 1.93858e-12 Final line search alpha, max atom move = 1 1.93858e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2867 | 1.2867 | 1.2867 | 0.0 | 88.97 Neigh | 0.027825 | 0.027825 | 0.027825 | 0.0 | 1.92 Comm | 0.033066 | 0.033066 | 0.033066 | 0.0 | 2.29 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00092149 | 0.00092149 | 0.00092149 | 0.0 | 0.06 Other | | 0.09752 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 606936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606936 -380.14477 -380.14477 4.8339981 -262.56962 -53.774072 330.84569 -380.14477 0 607000 -380.14529 -380.14529 3.0359333 0.22238549 -6.4186062 15.304021 -380.14529 0 607100 -380.1453 -380.1453 1.6514058 1.9155369 2.7965464 0.24213398 -380.1453 0 607200 -380.1453 -380.1453 -0.010954909 -0.031495533 0.17135242 -0.17272161 -380.1453 0 607300 -380.1453 -380.1453 -0.18771228 -0.64037124 0.19310606 -0.11587166 -380.1453 0 607400 -380.1453 -380.1453 0.075021393 0.14810484 -0.069617521 0.14657686 -380.1453 0 607500 -380.1453 -380.1453 0.011116008 -0.015507669 0.018198229 0.030657462 -380.1453 0 607600 -380.1453 -380.1453 0.022370607 0.04827953 -0.00019003436 0.019022325 -380.1453 0 607700 -380.1453 -380.1453 0.0036996681 0.0052701136 0.00076632789 0.0050625628 -380.1453 0 607800 -380.1453 -380.1453 1.6999549e-06 -2.8130649e-05 3.7189946e-05 -3.9594327e-06 -380.1453 0 607900 -380.1453 -380.1453 1.9515983e-06 1.9283638e-06 2.6111854e-06 1.3152457e-06 -380.1453 0 607971 -380.1453 -380.1453 -1.3185879e-08 9.2177389e-08 -9.8608405e-09 -1.2187419e-07 -380.1453 0 Loop time of 1.95023 on 1 procs for 1035 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 = -380.144772449 -380.14530094 -380.14530094 Force two-norm initial, final = 0.379552 1.34204e-10 Force max component initial, final = 0.289012 1.06446e-10 Final line search alpha, max atom move = 1 1.06446e-10 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7421 | 1.7421 | 1.7421 | 0.0 | 89.33 Neigh | 0.026034 | 0.026034 | 0.026034 | 0.0 | 1.33 Comm | 0.041503 | 0.041503 | 0.041503 | 0.0 | 2.13 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.01 Modify | 0.001138 | 0.001138 | 0.001138 | 0.0 | 0.06 Other | | 0.1392 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 607971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607971 -380.03159 -380.03159 -3.3028868 -380.47455 -27.902128 398.46801 -380.03159 0 608000 -380.03248 -380.03248 -64.782988 -15.436976 -124.27478 -54.637209 -380.03248 0 608100 -380.03254 -380.03254 -0.080807775 -0.082844607 -0.0014429054 -0.15813581 -380.03254 0 608170 -380.03254 -380.03254 0.01174882 0.0083610903 0.032715748 -0.005830379 -380.03254 0 Loop time of 0.378184 on 1 procs for 199 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.031594734 -380.032540573 -380.032540573 Force two-norm initial, final = 0.493003 8.66736e-05 Force max component initial, final = 0.348091 2.85783e-05 Final line search alpha, max atom move = 1 2.85783e-05 Iterations, force evaluations = 199 398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31364 | 0.31364 | 0.31364 | 0.0 | 82.93 Neigh | 0.030826 | 0.030826 | 0.030826 | 0.0 | 8.15 Comm | 0.0095668 | 0.0095668 | 0.0095668 | 0.0 | 2.53 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.01 Modify | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.05 Other | | 0.02391 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 608170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608170 -379.98013 -379.98013 -27.126344 -0.48229302 -234.82656 153.92982 -379.98013 0 608200 -379.9803 -379.9803 22.226619 27.800179 24.217018 14.66266 -379.9803 0 608300 -379.98031 -379.98031 -0.01114055 -0.036574292 0.17450701 -0.17135437 -379.98031 0 608400 -379.98031 -379.98031 -0.0011223836 -0.00035260895 -0.0020556265 -0.00095891535 -379.98031 0 608500 -379.98031 -379.98031 -0.00017178774 -0.00047154281 -3.4442585e-05 -9.3778341e-06 -379.98031 0 608600 -379.98031 -379.98031 2.6647419e-08 9.6485194e-09 3.6123956e-08 3.4169782e-08 -379.98031 0 608700 -379.98031 -379.98031 -3.7165084e-09 -4.923819e-08 3.1361658e-08 6.727007e-09 -379.98031 0 608787 -379.98031 -379.98031 -5.0990189e-11 -1.6494832e-09 -2.9417954e-09 4.438308e-09 -379.98031 0 Loop time of 1.06211 on 1 procs for 617 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.980133104 -379.980306468 -379.980306468 Force two-norm initial, final = 0.249225 5.16538e-12 Force max component initial, final = 0.205144 3.8769e-12 Final line search alpha, max atom move = 1 3.8769e-12 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95264 | 0.95264 | 0.95264 | 0.0 | 89.69 Neigh | 0.013742 | 0.013742 | 0.013742 | 0.0 | 1.29 Comm | 0.023783 | 0.023783 | 0.023783 | 0.0 | 2.24 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.07 Other | | 0.07112 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 608787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608787 -379.84564 -379.84564 6.2539878 -450.51331 -36.842232 506.11751 -379.84564 0 608800 -379.84739 -379.84739 -268.67296 -163.82373 -342.53289 -299.66225 -379.84739 0 608900 -379.84758 -379.84758 -7.3393279 -13.318211 -9.7968696 1.0970971 -379.84758 0 609000 -379.84759 -379.84759 -1.3593329 -1.3013411 -2.4140285 -0.3626292 -379.84759 0 609100 -379.84759 -379.84759 1.4069899 1.8307545 -0.10722447 2.4974398 -379.84759 0 609200 -379.84759 -379.84759 0.0086378976 0.00015248089 0.099422307 -0.073661095 -379.84759 0 609300 -379.84759 -379.84759 0.062199885 -0.0073914132 0.16903199 0.02495908 -379.84759 0 609338 -379.84759 -379.84759 0.011363575 -0.0026156705 0.022028476 0.014677921 -379.84759 0 Loop time of 1.21774 on 1 procs for 551 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 = -379.845639156 -379.847587528 -379.847587528 Force two-norm initial, final = 0.61133 2.43201e-05 Force max component initial, final = 0.442141 1.92436e-05 Final line search alpha, max atom move = 1 1.92436e-05 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99888 | 0.99888 | 0.99888 | 0.0 | 82.03 Neigh | 0.10483 | 0.10483 | 0.10483 | 0.0 | 8.61 Comm | 0.037534 | 0.037534 | 0.037534 | 0.0 | 3.08 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.05 Other | | 0.07575 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 Neighbor list builds = 100 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 609338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609338 -379.71224 -379.71224 72.999342 -361.27381 33.057131 547.2147 -379.71224 0 609400 -379.71474 -379.71474 -6.0773088 -4.1257637 -15.70908 1.6029179 -379.71474 0 609500 -379.71477 -379.71477 -1.9937905 -1.1034958 -3.2387089 -1.6391669 -379.71477 0 609600 -379.71477 -379.71477 0.246967 0.18545975 0.43642284 0.11901841 -379.71477 0 609700 -379.71477 -379.71477 0.00093939205 0.0022921519 0.0042799029 -0.0037538786 -379.71477 0 609765 -379.71477 -379.71477 -0.00051497375 -0.00054297897 -0.00048781062 -0.00051413167 -379.71477 0 Loop time of 0.85212 on 1 procs for 427 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 = -379.712244897 -379.714768278 -379.714768278 Force two-norm initial, final = 0.597673 1.07619e-06 Force max component initial, final = 0.47808 4.74581e-07 Final line search alpha, max atom move = 1 4.74581e-07 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73479 | 0.73479 | 0.73479 | 0.0 | 86.23 Neigh | 0.045925 | 0.045925 | 0.045925 | 0.0 | 5.39 Comm | 0.019264 | 0.019264 | 0.019264 | 0.0 | 2.26 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.05 Other | | 0.0516 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 609765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609765 -379.58836 -379.58836 153.83482 -221.84723 103.94201 579.40968 -379.58836 0 609800 -379.59116 -379.59116 -44.576679 -80.167907 92.602455 -146.16459 -379.59116 0 609900 -379.5913 -379.5913 0.83343519 0.62994947 0.22783027 1.6425258 -379.5913 0 610000 -379.5913 -379.5913 0.30777922 1.6950456 0.15069892 -0.92240683 -379.5913 0 610100 -379.5913 -379.5913 0.017464471 0.015327941 0.02944747 0.0076180008 -379.5913 0 610200 -379.5913 -379.5913 -0.0019904096 0.002904988 -0.0015105373 -0.0073656793 -379.5913 0 610300 -379.5913 -379.5913 -4.1494287e-06 -1.8525027e-06 -4.7484657e-06 -5.8473178e-06 -379.5913 0 610400 -379.5913 -379.5913 6.8704593e-09 -5.9206993e-09 1.6826789e-08 9.7052877e-09 -379.5913 0 610405 -379.5913 -379.5913 -8.7709316e-08 3.8301693e-09 -1.6967242e-07 -9.7285696e-08 -379.5913 0 Loop time of 1.156 on 1 procs for 640 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.588359494 -379.591296535 -379.591296535 Force two-norm initial, final = 0.576824 1.72364e-10 Force max component initial, final = 0.506289 1.48281e-10 Final line search alpha, max atom move = 1 1.48281e-10 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0052 | 1.0052 | 1.0052 | 0.0 | 86.96 Neigh | 0.045784 | 0.045784 | 0.045784 | 0.0 | 3.96 Comm | 0.0274 | 0.0274 | 0.0274 | 0.0 | 2.37 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.06 Other | | 0.07673 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 610405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610405 -379.48286 -379.48286 215.52111 -107.87183 160.42873 594.00643 -379.48286 0 610500 -379.48585 -379.48585 -2.4057004 7.3321354 -0.28862837 -14.260608 -379.48585 0 610600 -379.48587 -379.48587 2.472473 2.2014178 0.36186317 4.854138 -379.48587 0 610700 -379.48587 -379.48587 0.11870772 0.0097894509 0.083084946 0.26324876 -379.48587 0 610800 -379.48587 -379.48587 0.020285373 0.017092776 0.038539601 0.0052237405 -379.48587 0 610900 -379.48587 -379.48587 4.9612482e-05 0.00050191988 -0.00043988093 8.6798489e-05 -379.48587 0 611000 -379.48587 -379.48587 1.950435e-07 2.1202011e-07 -8.9276383e-08 4.6238679e-07 -379.48587 0 611100 -379.48587 -379.48587 -6.1594415e-09 -5.409248e-09 -1.4166202e-08 1.0971253e-09 -379.48587 0 611142 -379.48587 -379.48587 -5.2308638e-09 3.5704346e-09 -9.0251521e-09 -1.0237874e-08 -379.48587 0 Loop time of 1.29838 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 = -379.482861473 -379.48587156 -379.48587156 Force two-norm initial, final = 0.570788 1.37038e-11 Force max component initial, final = 0.51918 8.94824e-12 Final line search alpha, max atom move = 1 8.94824e-12 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1287 | 1.1287 | 1.1287 | 0.0 | 86.93 Neigh | 0.053688 | 0.053688 | 0.053688 | 0.0 | 4.13 Comm | 0.030474 | 0.030474 | 0.030474 | 0.0 | 2.35 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.06 Other | | 0.08455 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 611142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611142 -379.40106 -379.40106 202.30811 -139.58467 190.86527 555.64371 -379.40106 0 611200 -379.4034 -379.4034 -8.5893001 -0.3114298 -13.770781 -11.685689 -379.4034 0 611300 -379.40347 -379.40347 5.5933262 6.6344457 3.9548051 6.1907276 -379.40347 0 611400 -379.40347 -379.40347 -0.2482467 -0.47853585 -0.62115018 0.35494594 -379.40347 0 611500 -379.40347 -379.40347 -0.11029459 -0.0084798218 -0.35069891 0.028294945 -379.40347 0 611600 -379.40347 -379.40347 0.0017588095 0.001465944 0.00087928902 0.0029311954 -379.40347 0 611700 -379.40347 -379.40347 0.0010090413 0.0012091295 0.0005600894 0.001257905 -379.40347 0 611800 -379.40347 -379.40347 1.4659248e-05 1.0253958e-05 1.847904e-05 1.5244747e-05 -379.40347 0 611900 -379.40347 -379.40347 2.2600876e-08 3.5805686e-07 -1.1087432e-06 8.1848901e-07 -379.40347 0 611917 -379.40347 -379.40347 -4.6493236e-08 -1.1951251e-07 -1.7801928e-08 -2.1652674e-09 -379.40347 0 Loop time of 1.42152 on 1 procs for 775 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.401059927 -379.403474897 -379.403474897 Force two-norm initial, final = 0.545427 1.32134e-10 Force max component initial, final = 0.485821 1.04545e-10 Final line search alpha, max atom move = 1 1.04545e-10 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2336 | 1.2336 | 1.2336 | 0.0 | 86.78 Neigh | 0.059724 | 0.059724 | 0.059724 | 0.0 | 4.20 Comm | 0.033717 | 0.033717 | 0.033717 | 0.0 | 2.37 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 0.06 Other | | 0.09346 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 611917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611917 -379.34213 -379.34213 110.37771 -303.48139 184.01137 450.60316 -379.34213 0 612000 -379.34351 -379.34351 -4.1260284 1.4201207 3.0874862 -16.885692 -379.34351 0 612100 -379.34352 -379.34352 -1.4573983 1.8115744 -0.22811071 -5.9556586 -379.34352 0 612200 -379.34352 -379.34352 -1.2413816 -2.1281728 -1.7018077 0.10583581 -379.34352 0 612300 -379.34352 -379.34352 -0.30325733 -0.41571697 -0.21144599 -0.28260903 -379.34352 0 612400 -379.34352 -379.34352 0.12171762 0.16201561 0.078540234 0.12459703 -379.34352 0 612500 -379.34352 -379.34352 -0.0064338748 0.011055477 -0.0025391642 -0.027817938 -379.34352 0 612600 -379.34352 -379.34352 5.5615306e-05 0.0032277442 0.00097057121 -0.0040314695 -379.34352 0 612700 -379.34352 -379.34352 -3.1191977e-07 -5.223702e-07 -7.6085918e-07 3.4747006e-07 -379.34352 0 612800 -379.34352 -379.34352 8.9982711e-09 2.4383337e-08 -1.2387882e-08 1.4999358e-08 -379.34352 0 612882 -379.34352 -379.34352 -4.8366895e-11 -5.0630019e-10 4.7655185e-09 -4.404319e-09 -379.34352 0 Loop time of 1.82157 on 1 procs for 965 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.342131051 -379.343518602 -379.343518602 Force two-norm initial, final = 0.509807 6.53411e-12 Force max component initial, final = 0.394118 4.16858e-12 Final line search alpha, max atom move = 1 4.16858e-12 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6093 | 1.6093 | 1.6093 | 0.0 | 88.35 Neigh | 0.050408 | 0.050408 | 0.050408 | 0.0 | 2.77 Comm | 0.041011 | 0.041011 | 0.041011 | 0.0 | 2.25 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.0011094 | 0.0011094 | 0.0011094 | 0.0 | 0.06 Other | | 0.1195 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 Neighbor list builds = 72 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 : 612882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612882 -379.30492 -379.30492 74.527535 -261.20783 130.89505 353.89539 -379.30492 0 612900 -379.30544 -379.30544 42.408202 48.562461 -21.093967 99.756113 -379.30544 0 613000 -379.30564 -379.30564 1.174925 1.4517912 -0.94639257 3.0193764 -379.30564 0 613100 -379.30564 -379.30564 0.6882226 -0.041019536 1.0432621 1.0624253 -379.30564 0 613200 -379.30564 -379.30564 0.66580596 0.32112776 0.034355522 1.6419346 -379.30564 0 613300 -379.30564 -379.30564 0.039912397 -0.1493385 0.14721887 0.12185682 -379.30564 0 613400 -379.30564 -379.30564 -0.10195881 -0.12910268 -0.069117023 -0.10765673 -379.30564 0 613500 -379.30564 -379.30564 -0.0073689788 0.050755025 -0.1236062 0.050744239 -379.30564 0 613600 -379.30564 -379.30564 -0.068947763 -0.087639946 -0.093730791 -0.025472551 -379.30564 0 613700 -379.30564 -379.30564 -0.0010407607 -0.0012067323 0.00020804055 -0.0021235903 -379.30564 0 613800 -379.30564 -379.30564 5.7976985e-05 6.4626182e-05 3.5546749e-05 7.3758025e-05 -379.30564 0 613900 -379.30564 -379.30564 -3.9887881e-05 -1.1150179e-05 -5.0848745e-05 -5.7664718e-05 -379.30564 0 614000 -379.30564 -379.30564 2.3191567e-09 4.8268863e-09 4.4624717e-10 1.6843367e-09 -379.30564 0 614100 -379.30564 -379.30564 1.3096759e-08 1.6648263e-08 1.0208942e-08 1.2433074e-08 -379.30564 0 614200 -379.30564 -379.30564 1.6843616e-08 2.0812983e-08 1.6265405e-08 1.345246e-08 -379.30564 0 614224 -379.30564 -379.30564 7.2094058e-10 9.8921285e-10 8.963126e-10 2.7729629e-10 -379.30564 0 Loop time of 2.75865 on 1 procs for 1342 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 = -379.304918679 -379.305640115 -379.305640115 Force two-norm initial, final = 0.405343 1.82326e-12 Force max component initial, final = 0.309612 8.65762e-13 Final line search alpha, max atom move = 1 8.65762e-13 Iterations, force evaluations = 1342 2684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.444 | 2.444 | 2.444 | 0.0 | 88.59 Neigh | 0.038687 | 0.038687 | 0.038687 | 0.0 | 1.40 Comm | 0.057832 | 0.057832 | 0.057832 | 0.0 | 2.10 Output | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.01 Modify | 0.0015683 | 0.0015683 | 0.0015683 | 0.0 | 0.06 Other | | 0.2163 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 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 : 614224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614224 -379.29177 -379.29177 76.039091 -67.536405 51.363851 244.28983 -379.29177 0 614300 -379.29203 -379.29203 18.949719 21.726688 13.72371 21.398758 -379.29203 0 614400 -379.29204 -379.29204 1.8820798 4.1022702 1.7020069 -0.15803754 -379.29204 0 614500 -379.29204 -379.29204 -1.2840057 -0.13704753 -1.1052067 -2.6097628 -379.29204 0 614600 -379.29204 -379.29204 0.44456945 2.5796265 -0.88553299 -0.36038517 -379.29204 0 614653 -379.29204 -379.29204 -0.034125529 0.00042033474 -0.059328044 -0.043468879 -379.29204 0 Loop time of 0.987344 on 1 procs for 429 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 = -379.291770171 -379.292038334 -379.292038334 Force two-norm initial, final = 0.228205 0.000124352 Force max component initial, final = 0.213763 5.19208e-05 Final line search alpha, max atom move = 1 5.19208e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82769 | 0.82769 | 0.82769 | 0.0 | 83.83 Neigh | 0.078559 | 0.078559 | 0.078559 | 0.0 | 7.96 Comm | 0.021966 | 0.021966 | 0.021966 | 0.0 | 2.22 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.05 Other | | 0.05851 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 Neighbor list builds = 78 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 : 614653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614653 -379.30352 -379.30352 62.509607 138.59424 -36.797307 85.731889 -379.30352 0 614700 -379.30357 -379.30357 4.3911428 2.6608919 5.0512743 5.4612621 -379.30357 0 614800 -379.30358 -379.30358 4.2272842 1.9830458 6.2780152 4.4207917 -379.30358 0 614900 -379.30358 -379.30358 0.13117403 -0.70317608 0.48454467 0.61215348 -379.30358 0 615000 -379.30358 -379.30358 0.39505328 0.95345523 0.61037275 -0.37866815 -379.30358 0 615100 -379.30358 -379.30358 -0.11492473 -0.22804654 -0.04172384 -0.075003819 -379.30358 0 615200 -379.30358 -379.30358 0.070279926 -0.12486094 0.087958147 0.24774257 -379.30358 0 615300 -379.30358 -379.30358 0.0047038635 0.0080521345 0.0049191725 0.0011402835 -379.30358 0 615400 -379.30358 -379.30358 5.7709367e-06 4.76019e-06 4.2219028e-06 8.3307172e-06 -379.30358 0 615500 -379.30358 -379.30358 -3.8437521e-09 -1.5604545e-08 9.5385281e-09 -5.4652395e-09 -379.30358 0 615600 -379.30358 -379.30358 -8.8645566e-10 -2.127337e-09 -8.6919513e-09 8.1599213e-09 -379.30358 0 615637 -379.30358 -379.30358 -3.9461925e-09 -3.6033107e-09 -3.6860958e-09 -4.5491709e-09 -379.30358 0 Loop time of 1.89691 on 1 procs for 984 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.303524611 -379.3035813 -379.3035813 Force two-norm initial, final = 0.147183 6.22935e-12 Force max component initial, final = 0.121293 3.98133e-12 Final line search alpha, max atom move = 1 3.98133e-12 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7058 | 1.7058 | 1.7058 | 0.0 | 89.93 Neigh | 0.014148 | 0.014148 | 0.014148 | 0.0 | 0.75 Comm | 0.041228 | 0.041228 | 0.041228 | 0.0 | 2.17 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.01 Modify | 0.0011487 | 0.0011487 | 0.0011487 | 0.0 | 0.06 Other | | 0.1343 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 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 : 615637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615637 -379.33847 -379.33847 5.004898 268.8665 -122.89652 -130.95528 -379.33847 0 615700 -379.33878 -379.33878 7.8916249 3.4051623 -11.700074 31.969786 -379.33878 0 615800 -379.33879 -379.33879 2.1451254 -1.895402 -0.2022827 8.533061 -379.33879 0 615900 -379.33879 -379.33879 0.11453303 -0.075732957 -0.37132501 0.79065706 -379.33879 0 616000 -379.33879 -379.33879 -0.5345389 -0.14862943 -1.1674408 -0.28754647 -379.33879 0 616100 -379.33879 -379.33879 -0.081986053 -0.28066364 0.16236892 -0.12766344 -379.33879 0 616200 -379.33879 -379.33879 -0.097288798 -0.069544386 -0.094358332 -0.12796368 -379.33879 0 616300 -379.33879 -379.33879 -0.010042546 -0.0020382822 -0.02441167 -0.0036776859 -379.33879 0 616400 -379.33879 -379.33879 -0.00014454047 0.00068742758 -0.0023885668 0.0012675178 -379.33879 0 616500 -379.33879 -379.33879 -2.4235003e-06 -1.9126718e-06 -1.3742333e-06 -3.9835958e-06 -379.33879 0 616600 -379.33879 -379.33879 7.0558208e-09 -3.4796422e-07 7.4278364e-08 2.9485331e-07 -379.33879 0 616615 -379.33879 -379.33879 -5.1420482e-08 -4.8676249e-08 -4.5491433e-08 -6.0093764e-08 -379.33879 0 Loop time of 1.96642 on 1 procs for 978 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.338467614 -379.338789347 -379.338789347 Force two-norm initial, final = 0.286588 9.94854e-11 Force max component initial, final = 0.235314 5.25975e-11 Final line search alpha, max atom move = 1 5.25975e-11 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7385 | 1.7385 | 1.7385 | 0.0 | 88.41 Neigh | 0.038285 | 0.038285 | 0.038285 | 0.0 | 1.95 Comm | 0.044587 | 0.044587 | 0.044587 | 0.0 | 2.27 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.01 Modify | 0.0011888 | 0.0011888 | 0.0011888 | 0.0 | 0.06 Other | | 0.1436 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 308.983 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 : 616615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616615 -379.3951 -379.3951 -100.9089 245.41463 -164.05214 -384.0892 -379.3951 0 616700 -379.39638 -379.39638 -18.670925 -17.955268 -10.711004 -27.346505 -379.39638 0 616800 -379.39643 -379.39643 -0.62370757 8.0155311 8.6223857 -18.50904 -379.39643 0 616900 -379.39644 -379.39644 6.5918157 7.6272261 7.66927 4.4789512 -379.39644 0 617000 -379.39645 -379.39645 0.14161793 -0.35049077 -0.16264 0.93798456 -379.39645 0 617100 -379.39645 -379.39645 -0.31055128 -0.30597387 0.30787583 -0.93355581 -379.39645 0 617200 -379.39645 -379.39645 -0.0062517565 -0.014508966 -0.022017631 0.017771327 -379.39645 0 617300 -379.39645 -379.39645 0.00098496872 0.0032291378 0.00027903806 -0.00055326971 -379.39645 0 617400 -379.39645 -379.39645 2.0865755e-06 1.647108e-06 1.9326206e-06 2.6799978e-06 -379.39645 0 617487 -379.39645 -379.39645 -1.0775824e-10 8.3883139e-11 -2.0227392e-10 -2.0488393e-10 -379.39645 0 Loop time of 1.89571 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 = -379.395103571 -379.396447691 -379.396447691 Force two-norm initial, final = 0.433287 1.98012e-12 Force max component initial, final = 0.336131 4.77704e-13 Final line search alpha, max atom move = 1 4.77704e-13 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5151 | 1.5151 | 1.5151 | 0.0 | 79.92 Neigh | 0.21222 | 0.21222 | 0.21222 | 0.0 | 11.19 Comm | 0.049696 | 0.049696 | 0.049696 | 0.0 | 2.62 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00099945 | 0.00099945 | 0.00099945 | 0.0 | 0.05 Other | | 0.1175 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 Neighbor list builds = 260 Dangerous builds = 195 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 617487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617487 -379.47648 -379.47648 -255.586 41.822401 -163.05661 -645.5238 -379.47648 0 617500 -379.47879 -379.47879 -35.866987 2.5304877 -26.304987 -83.82646 -379.47879 0 617600 -379.47965 -379.47965 19.328463 -1.828519 -6.553231 66.367138 -379.47965 0 617700 -379.47974 -379.47974 17.049876 5.0630668 4.2871766 41.799384 -379.47974 0 617800 -379.47976 -379.47976 7.5509771 3.6716484 3.5944549 15.386828 -379.47976 0 617900 -379.47977 -379.47977 -0.52077596 0.31795572 1.0504902 -2.9307738 -379.47977 0 618000 -379.47977 -379.47977 1.4869889 1.9582179 1.1667522 1.3359965 -379.47977 0 618100 -379.47977 -379.47977 -0.72190479 -0.58269765 -0.65975512 -0.9232616 -379.47977 0 618200 -379.47977 -379.47977 -0.0025418249 -0.037504552 -0.0018430874 0.031722165 -379.47977 0 618300 -379.47977 -379.47977 -0.0097416238 -0.015646104 -0.0078649252 -0.0057138419 -379.47977 0 618400 -379.47977 -379.47977 -0.0010438492 -0.00096938904 -0.00096290705 -0.0011992514 -379.47977 0 618500 -379.47977 -379.47977 -3.057206e-05 1.2883108e-05 -9.2294273e-05 -1.2305014e-05 -379.47977 0 618600 -379.47977 -379.47977 -1.0304952e-06 -6.0397196e-07 -1.4347018e-06 -1.0528119e-06 -379.47977 0 618608 -379.47977 -379.47977 9.6208096e-11 1.0395007e-08 -9.7147054e-09 -3.9167716e-10 -379.47977 0 Loop time of 2.61714 on 1 procs for 1121 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.476481724 -379.479771486 -379.479771486 Force two-norm initial, final = 0.601175 7.29248e-11 Force max component initial, final = 0.56478 1.48215e-11 Final line search alpha, max atom move = 1 1.48215e-11 Iterations, force evaluations = 1121 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9837 | 1.9837 | 1.9837 | 0.0 | 75.80 Neigh | 0.40452 | 0.40452 | 0.40452 | 0.0 | 15.46 Comm | 0.072577 | 0.072577 | 0.072577 | 0.0 | 2.77 Output | 0.0002954 | 0.0002954 | 0.0002954 | 0.0 | 0.01 Modify | 0.0013247 | 0.0013247 | 0.0013247 | 0.0 | 0.05 Other | | 0.1547 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 Neighbor list builds = 502 Dangerous builds = 444 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 618608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618608 -379.58706 -379.58706 -302.20381 5.1789264 -133.53683 -778.25351 -379.58706 0 618700 -379.59114 -379.59114 -39.074513 -34.367205 -47.766771 -35.089565 -379.59114 0 618800 -379.5915 -379.5915 0.52762006 -4.7507884 0.10091786 6.2327307 -379.5915 0 618900 -379.5915 -379.5915 -0.90655128 -4.0201847 0.751554 0.54897688 -379.5915 0 619000 -379.5915 -379.5915 0.4076366 0.45355515 0.48155434 0.2878003 -379.5915 0 619100 -379.5915 -379.5915 0.0035219191 0.0045300134 -0.0017146386 0.0077503825 -379.5915 0 619200 -379.5915 -379.5915 0.00013146204 0.00022189071 0.0007292427 -0.00055674729 -379.5915 0 619300 -379.5915 -379.5915 -4.5310077e-06 -1.0819405e-05 -1.3393763e-05 1.0620145e-05 -379.5915 0 619400 -379.5915 -379.5915 1.7569467e-08 2.228333e-07 -9.4516581e-08 -7.5608314e-08 -379.5915 0 619480 -379.5915 -379.5915 -2.505497e-11 1.2827516e-09 1.1312549e-10 -1.471042e-09 -379.5915 0 Loop time of 1.81026 on 1 procs for 872 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.587060684 -379.591502803 -379.591502803 Force two-norm initial, final = 0.713388 2.60798e-12 Force max component initial, final = 0.680597 1.28648e-12 Final line search alpha, max atom move = 1 1.28648e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5442 | 1.5442 | 1.5442 | 0.0 | 85.30 Neigh | 0.10086 | 0.10086 | 0.10086 | 0.0 | 5.57 Comm | 0.043116 | 0.043116 | 0.043116 | 0.0 | 2.38 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.01 Modify | 0.001044 | 0.001044 | 0.001044 | 0.0 | 0.06 Other | | 0.1208 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 Neighbor list builds = 122 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 619480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619480 -379.72226 -379.72226 -225.53015 164.4813 -80.04309 -761.02865 -379.72226 0 619500 -379.7257 -379.7257 -11.419336 61.336808 -74.418412 -21.176404 -379.7257 0 619600 -379.7263 -379.7263 -4.1490197 2.4459182 -8.4407148 -6.4522626 -379.7263 0 619700 -379.72631 -379.72631 1.041332 0.18469759 2.0449726 0.89432586 -379.72631 0 619800 -379.72631 -379.72631 -0.19224871 -1.0545669 0.015653536 0.46216727 -379.72631 0 619900 -379.72631 -379.72631 0.012275371 -0.030588059 0.0012069428 0.06620723 -379.72631 0 620000 -379.72631 -379.72631 0.025047483 -0.049432758 -0.00088350036 0.12545871 -379.72631 0 620100 -379.72631 -379.72631 0.0021301778 0.01088355 -0.001051535 -0.0034414819 -379.72631 0 620177 -379.72631 -379.72631 -0.0087130609 -0.0061799199 0.0043887643 -0.024348027 -379.72631 0 Loop time of 1.42761 on 1 procs for 697 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.722260659 -379.726306324 -379.726306324 Force two-norm initial, final = 0.709205 2.26634e-05 Force max component initial, final = 0.665213 2.12848e-05 Final line search alpha, max atom move = 1 2.12848e-05 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2195 | 1.2195 | 1.2195 | 0.0 | 85.42 Neigh | 0.079134 | 0.079134 | 0.079134 | 0.0 | 5.54 Comm | 0.033896 | 0.033896 | 0.033896 | 0.0 | 2.37 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.0008347 | 0.0008347 | 0.0008347 | 0.0 | 0.06 Other | | 0.09403 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 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 : 620177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620177 -379.87003 -379.87003 -101.17394 366.99458 -10.619251 -659.89714 -379.87003 0 620200 -379.87282 -379.87282 3.8454656 16.058961 -4.4380632 -0.084500582 -379.87282 0 620300 -379.87303 -379.87303 0.61715947 0.4013082 -1.2961912 2.7463614 -379.87303 0 620400 -379.87303 -379.87303 -0.21530196 -0.13698992 -0.055292935 -0.45362303 -379.87303 0 620500 -379.87303 -379.87303 0.24314731 0.22792696 0.22958943 0.27192554 -379.87303 0 620600 -379.87303 -379.87303 0.00013111994 -8.5221566e-05 -0.00019129584 0.00066987721 -379.87303 0 620700 -379.87303 -379.87303 3.5147395e-06 -3.5787801e-06 7.5793548e-06 6.5436439e-06 -379.87303 0 620800 -379.87303 -379.87303 8.4560072e-08 5.9855831e-08 1.665083e-08 1.7717355e-07 -379.87303 0 620900 -379.87303 -379.87303 -1.4778736e-08 4.3970072e-09 -4.2448915e-08 -6.2843011e-09 -379.87303 0 620917 -379.87303 -379.87303 1.0313691e-08 -1.1933294e-08 2.0848716e-08 2.2025651e-08 -379.87303 0 Loop time of 1.48977 on 1 procs for 740 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.87002627 -379.873027997 -379.873027997 Force two-norm initial, final = 0.682475 3.23913e-11 Force max component initial, final = 0.576616 1.92498e-11 Final line search alpha, max atom move = 1 1.92498e-11 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3172 | 1.3172 | 1.3172 | 0.0 | 88.42 Neigh | 0.036263 | 0.036263 | 0.036263 | 0.0 | 2.43 Comm | 0.033695 | 0.033695 | 0.033695 | 0.0 | 2.26 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.00095439 | 0.00095439 | 0.00095439 | 0.0 | 0.06 Other | | 0.1015 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 620917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620917 -380.01736 -380.01736 4.6085291 497.19032 57.734422 -541.09915 -380.01736 0 621000 -380.01935 -380.01935 1.6926173 1.1117798 -4.441607 8.407679 -380.01935 0 621100 -380.01936 -380.01936 1.205306 1.5449241 -0.78033076 2.8513248 -380.01936 0 621200 -380.01936 -380.01936 0.85785188 0.58706203 -1.5995444 3.586038 -380.01936 0 621300 -380.01936 -380.01936 0.20246589 0.085141561 0.68660543 -0.16434931 -380.01936 0 621400 -380.01936 -380.01936 0.0075718184 -0.0017393536 0.034667904 -0.010213095 -380.01936 0 621500 -380.01936 -380.01936 -9.301097e-06 -3.1392882e-05 -3.785597e-06 7.2751877e-06 -380.01936 0 621600 -380.01936 -380.01936 -1.764386e-08 6.1804058e-07 -1.9409045e-07 -4.7688172e-07 -380.01936 0 621632 -380.01936 -380.01936 3.105141e-07 4.010659e-07 2.2602116e-07 3.0445524e-07 -380.01936 0 Loop time of 1.45575 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 = -380.017360389 -380.019356705 -380.019356705 Force two-norm initial, final = 0.661061 4.9084e-10 Force max component initial, final = 0.472728 3.50246e-10 Final line search alpha, max atom move = 1 3.50246e-10 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2829 | 1.2829 | 1.2829 | 0.0 | 88.12 Neigh | 0.04001 | 0.04001 | 0.04001 | 0.0 | 2.75 Comm | 0.033009 | 0.033009 | 0.033009 | 0.0 | 2.27 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.01 Modify | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.06 Other | | 0.09888 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 621632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621632 -380.15457 -380.15457 29.33158 456.55583 96.363493 -464.92458 -380.15457 0 621700 -380.15585 -380.15585 17.583106 32.539605 17.413184 2.7965279 -380.15585 0 621800 -380.15586 -380.15586 -0.25526304 -4.1082673 -2.1908196 5.5332978 -380.15586 0 621900 -380.15586 -380.15586 -0.70214581 -2.6026238 -0.086120146 0.58230652 -380.15586 0 622000 -380.15587 -380.15587 0.017773277 -0.13701521 0.053605497 0.13672954 -380.15587 0 622100 -380.15587 -380.15587 0.004137439 -0.011530373 -0.12978576 0.15372845 -380.15587 0 622200 -380.15587 -380.15587 -0.0036038219 -0.001125677 -0.0039278994 -0.0057578893 -380.15587 0 622300 -380.15587 -380.15587 5.6362273e-05 7.02348e-05 4.2129424e-05 5.6722594e-05 -380.15587 0 622400 -380.15587 -380.15587 9.9051194e-09 -4.0832073e-08 -1.6992861e-07 2.4047604e-07 -380.15587 0 622500 -380.15587 -380.15587 -1.320462e-08 -2.6547236e-08 5.8118402e-09 -1.8878465e-08 -380.15587 0 622600 -380.15587 -380.15587 -4.6467328e-09 -4.2607907e-09 -7.5979917e-09 -2.0814159e-09 -380.15587 0 622634 -380.15587 -380.15587 1.0757034e-09 3.1791423e-09 2.8515397e-10 -2.3718592e-10 -380.15587 0 Loop time of 1.94957 on 1 procs for 1002 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.15457288 -380.155865045 -380.155865045 Force two-norm initial, final = 0.588069 3.14325e-12 Force max component initial, final = 0.406158 2.77639e-12 Final line search alpha, max atom move = 1 2.77639e-12 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7275 | 1.7275 | 1.7275 | 0.0 | 88.61 Neigh | 0.044651 | 0.044651 | 0.044651 | 0.0 | 2.29 Comm | 0.043916 | 0.043916 | 0.043916 | 0.0 | 2.25 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.01 Modify | 0.0011294 | 0.0011294 | 0.0011294 | 0.0 | 0.06 Other | | 0.1321 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 622634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622634 -380.27663 -380.27663 -9.3795721 306.30701 125.07247 -459.5182 -380.27663 0 622700 -380.27754 -380.27754 -15.809446 -15.542603 -3.1843695 -28.701364 -380.27754 0 622800 -380.27756 -380.27756 -6.4403977 -6.3451814 -8.9031811 -4.0728306 -380.27756 0 622900 -380.27757 -380.27757 10.37019 7.8315036 11.361226 11.917841 -380.27757 0 623000 -380.27757 -380.27757 -0.1699755 -0.1803009 -0.13032 -0.19930562 -380.27757 0 623100 -380.27757 -380.27757 0.029916369 0.046453101 0.034125004 0.0091710024 -380.27757 0 623200 -380.27757 -380.27757 0.026929891 0.037116376 0.042790846 0.00088245166 -380.27757 0 623300 -380.27757 -380.27757 0.014905398 0.010536598 0.014670073 0.019509523 -380.27757 0 623400 -380.27757 -380.27757 0.003968848 0.0051413804 -2.5573274e-05 0.006790737 -380.27757 0 623500 -380.27757 -380.27757 5.6465347e-06 -3.4527619e-07 7.7648162e-06 9.5200642e-06 -380.27757 0 623556 -380.27757 -380.27757 6.7162061e-08 1.3672746e-06 -6.8609295e-07 -4.7969549e-07 -380.27757 0 Loop time of 1.87519 on 1 procs for 922 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.276632705 -380.27756895 -380.27756895 Force two-norm initial, final = 0.503932 1.43282e-09 Force max component initial, final = 0.401431 1.19413e-09 Final line search alpha, max atom move = 1 1.19413e-09 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6427 | 1.6427 | 1.6427 | 0.0 | 87.60 Neigh | 0.061505 | 0.061505 | 0.061505 | 0.0 | 3.28 Comm | 0.043036 | 0.043036 | 0.043036 | 0.0 | 2.30 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.0011277 | 0.0011277 | 0.0011277 | 0.0 | 0.06 Other | | 0.1266 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 623556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623556 -380.38082 -380.38082 -44.594175 167.20916 178.49753 -479.48921 -380.38082 0 623600 -380.38156 -380.38156 4.7573801 -11.189736 22.433242 3.028634 -380.38156 0 623700 -380.38164 -380.38164 0.35031536 3.6091849 1.6756464 -4.2338852 -380.38164 0 623800 -380.38164 -380.38164 -0.73517997 -0.57686988 -1.2122689 -0.41640107 -380.38164 0 623900 -380.38164 -380.38164 -0.099430859 -0.059450151 -0.39003144 0.15118901 -380.38164 0 624000 -380.38164 -380.38164 -0.015728586 -0.024465407 -0.021187249 -0.0015331021 -380.38164 0 624100 -380.38164 -380.38164 -0.081962932 -0.045531795 -0.079596733 -0.12076027 -380.38164 0 624200 -380.38164 -380.38164 -0.0069462337 0.011096632 -0.011320364 -0.020614969 -380.38164 0 624300 -380.38164 -380.38164 -7.6192737e-05 0.0081325836 -0.0073100989 -0.001051063 -380.38164 0 624400 -380.38164 -380.38164 3.1953571e-08 7.8068604e-07 -2.6221675e-07 -4.2260858e-07 -380.38164 0 624500 -380.38164 -380.38164 4.4061553e-08 5.4000763e-08 6.6555533e-09 7.1528343e-08 -380.38164 0 624525 -380.38164 -380.38164 -9.6155217e-09 -1.0860671e-08 -2.1732438e-08 3.7465437e-09 -380.38164 0 Loop time of 1.96977 on 1 procs for 969 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.380815363 -380.381640393 -380.381640393 Force two-norm initial, final = 0.477165 2.21374e-11 Force max component initial, final = 0.418865 1.89819e-11 Final line search alpha, max atom move = 1 1.89819e-11 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7232 | 1.7232 | 1.7232 | 0.0 | 87.48 Neigh | 0.066193 | 0.066193 | 0.066193 | 0.0 | 3.36 Comm | 0.046307 | 0.046307 | 0.046307 | 0.0 | 2.35 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0011408 | 0.0011408 | 0.0011408 | 0.0 | 0.06 Other | | 0.1327 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 624525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624525 -380.46496 -380.46496 -60.880752 30.177882 242.58368 -455.40381 -380.46496 0 624600 -380.46569 -380.46569 -1.1265418 -3.663295 -2.0509508 2.3346204 -380.46569 0 624700 -380.46569 -380.46569 -2.0150283 -2.0507017 -1.3844771 -2.609906 -380.46569 0 624800 -380.46569 -380.46569 0.097936329 0.13330228 0.076580009 0.083926693 -380.46569 0 624900 -380.46569 -380.46569 6.9751181e-06 0.00017574512 2.7454717e-05 -0.00018227448 -380.46569 0 625000 -380.46569 -380.46569 1.695222e-07 6.0173017e-06 -4.5809298e-06 -9.2780529e-07 -380.46569 0 625093 -380.46569 -380.46569 -5.7123273e-09 -3.0379583e-09 1.6081819e-09 -1.5707206e-08 -380.46569 0 Loop time of 1.19016 on 1 procs for 568 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.464964382 -380.465690309 -380.465690309 Force two-norm initial, final = 0.457173 1.53564e-11 Force max component initial, final = 0.397803 1.37235e-11 Final line search alpha, max atom move = 1 1.37235e-11 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0331 | 1.0331 | 1.0331 | 0.0 | 86.81 Neigh | 0.047992 | 0.047992 | 0.047992 | 0.0 | 4.03 Comm | 0.027606 | 0.027606 | 0.027606 | 0.0 | 2.32 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00068736 | 0.00068736 | 0.00068736 | 0.0 | 0.06 Other | | 0.08062 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35982 ave 35982 max 35982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35982 Ave neighs/atom = 310.19 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 : 625093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625093 -380.52681 -380.52681 -59.979021 -100.85759 301.23645 -380.31591 -380.52681 0 625100 -380.52715 -380.52715 49.41431 -0.31906993 71.525744 77.036257 -380.52715 0 625200 -380.52735 -380.52735 -1.5879059 -0.63962139 -0.90972467 -3.2143717 -380.52735 0 625300 -380.52735 -380.52735 0.49167524 0.48533547 0.18638437 0.80330588 -380.52735 0 625400 -380.52735 -380.52735 0.048481462 0.025882671 0.068101197 0.051460518 -380.52735 0 625500 -380.52735 -380.52735 -6.4741809e-05 0.0006448254 -0.0014427416 0.00060369079 -380.52735 0 625600 -380.52735 -380.52735 1.2893603e-05 1.9643625e-05 1.5815841e-05 3.2213422e-06 -380.52735 0 625700 -380.52735 -380.52735 -9.998652e-08 -1.0458738e-07 -6.0044223e-08 -1.3532796e-07 -380.52735 0 625795 -380.52735 -380.52735 -1.9019469e-09 -2.9604707e-09 -2.6119753e-09 -1.3339471e-10 -380.52735 0 Loop time of 1.42171 on 1 procs for 702 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.526807578 -380.527354292 -380.527354292 Force two-norm initial, final = 0.437127 4.69679e-12 Force max component initial, final = 0.332191 2.58583e-12 Final line search alpha, max atom move = 1 2.58583e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2402 | 1.2402 | 1.2402 | 0.0 | 87.23 Neigh | 0.050156 | 0.050156 | 0.050156 | 0.0 | 3.53 Comm | 0.033024 | 0.033024 | 0.033024 | 0.0 | 2.32 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00085711 | 0.00085711 | 0.00085711 | 0.0 | 0.06 Other | | 0.09732 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36018 ave 36018 max 36018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36018 Ave neighs/atom = 310.5 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 : 625795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625795 -380.56461 -380.56461 -57.923815 -235.02337 331.24507 -269.99315 -380.56461 0 625800 -380.56478 -380.56478 -61.616947 -301.44786 96.678152 19.918869 -380.56478 0 625900 -380.56495 -380.56495 -3.2198667 -3.712875 -6.6280219 0.68129684 -380.56495 0 626000 -380.56495 -380.56495 -2.2383304 -2.8033788 -4.5622725 0.65066001 -380.56495 0 626100 -380.56495 -380.56495 0.34644576 0.88160983 0.96075598 -0.80302854 -380.56495 0 626200 -380.56495 -380.56495 -0.1760301 -0.19161181 -0.067215514 -0.26926297 -380.56495 0 626300 -380.56495 -380.56495 -0.36512681 0.0185688 -0.54707175 -0.56687747 -380.56495 0 626400 -380.56495 -380.56495 -0.007629111 -0.023831879 0.00040112307 0.00054342302 -380.56495 0 626500 -380.56495 -380.56495 -0.00052357218 -0.00056089194 -0.00048648027 -0.00052334432 -380.56495 0 626600 -380.56495 -380.56495 5.5766576e-06 6.6583684e-05 -6.4484483e-05 1.4630772e-05 -380.56495 0 626700 -380.56495 -380.56495 2.9856694e-09 1.8255059e-08 -5.0056064e-09 -4.2924446e-09 -380.56495 0 626782 -380.56495 -380.56495 -1.0056236e-09 -2.2477484e-08 1.2178752e-08 7.2818609e-09 -380.56495 0 Loop time of 1.95718 on 1 procs for 987 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.564611937 -380.564950185 -380.564950185 Force two-norm initial, final = 0.428633 2.34425e-11 Force max component initial, final = 0.289311 1.9634e-11 Final line search alpha, max atom move = 1 1.9634e-11 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7545 | 1.7545 | 1.7545 | 0.0 | 89.65 Neigh | 0.021395 | 0.021395 | 0.021395 | 0.0 | 1.09 Comm | 0.04329 | 0.04329 | 0.04329 | 0.0 | 2.21 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.01 Modify | 0.0011635 | 0.0011635 | 0.0011635 | 0.0 | 0.06 Other | | 0.1365 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36050 ave 36050 max 36050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36050 Ave neighs/atom = 310.776 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 : 626782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626782 -380.5779 -380.5779 -76.669753 -374.24977 301.93861 -157.6981 -380.5779 0 626800 -380.57809 -380.57809 11.781387 12.23509 17.084787 6.0242824 -380.57809 0 626900 -380.57811 -380.57811 -1.4309548 1.9853721 -1.329903 -4.9483336 -380.57811 0 627000 -380.57811 -380.57811 1.7396536 2.3412061 1.139926 1.7378288 -380.57811 0 627100 -380.57811 -380.57811 0.11638583 0.050878815 0.25274581 0.045532853 -380.57811 0 627200 -380.57811 -380.57811 0.068591684 0.09334394 0.057114874 0.055316239 -380.57811 0 627300 -380.57811 -380.57811 0.0022551187 0.0028281898 0.0019424266 0.0019947395 -380.57811 0 627400 -380.57811 -380.57811 3.0798058e-06 -4.2490576e-05 3.3397208e-05 1.8332786e-05 -380.57811 0 627500 -380.57811 -380.57811 6.2095594e-09 -4.4475963e-07 2.333206e-07 2.3006771e-07 -380.57811 0 627575 -380.57811 -380.57811 4.073735e-09 1.1162925e-09 -2.0301953e-10 1.1307932e-08 -380.57811 0 Loop time of 1.6138 on 1 procs for 793 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.577900913 -380.57810817 -380.57810817 Force two-norm initial, final = 0.44356 1.02401e-11 Force max component initial, final = 0.326854 9.87597e-12 Final line search alpha, max atom move = 1 9.87597e-12 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3935 | 1.3935 | 1.3935 | 0.0 | 86.35 Neigh | 0.072775 | 0.072775 | 0.072775 | 0.0 | 4.51 Comm | 0.038035 | 0.038035 | 0.038035 | 0.0 | 2.36 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 0.06 Other | | 0.1084 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36046 ave 36046 max 36046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36046 Ave neighs/atom = 310.741 Neighbor list builds = 90 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 627575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627575 -380.56767 -380.56767 -95.455821 -469.02928 238.2133 -55.551485 -380.56767 0 627600 -380.56781 -380.56781 5.9124585 8.844649 12.621197 -3.7284705 -380.56781 0 627700 -380.56781 -380.56781 -0.31572032 0.099156533 -0.0498109 -0.9965066 -380.56781 0 627800 -380.56781 -380.56781 -0.018448908 -0.013485374 -0.030489586 -0.011371763 -380.56781 0 627900 -380.56781 -380.56781 -0.0087332745 -0.036011049 -0.010223802 0.020035028 -380.56781 0 628000 -380.56781 -380.56781 8.4629675e-05 -0.00049978253 0.00066382687 8.9844681e-05 -380.56781 0 628100 -380.56781 -380.56781 3.885951e-06 -5.8048395e-05 1.2244498e-05 5.746175e-05 -380.56781 0 628200 -380.56781 -380.56781 -7.2199142e-10 6.1576648e-09 -8.2489195e-09 -7.4719503e-11 -380.56781 0 628286 -380.56781 -380.56781 -8.9801012e-09 3.2962545e-09 -1.1162039e-08 -1.907452e-08 -380.56781 0 Loop time of 1.3736 on 1 procs for 711 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.567665252 -380.567812072 -380.567812072 Force two-norm initial, final = 0.463012 1.99453e-11 Force max component initial, final = 0.409604 1.66567e-11 Final line search alpha, max atom move = 1 1.66567e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2406 | 1.2406 | 1.2406 | 0.0 | 90.32 Neigh | 0.0063789 | 0.0063789 | 0.0063789 | 0.0 | 0.46 Comm | 0.030206 | 0.030206 | 0.030206 | 0.0 | 2.20 Output | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.03 Modify | 0.00079942 | 0.00079942 | 0.00079942 | 0.0 | 0.06 Other | | 0.09517 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36042 ave 36042 max 36042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36042 Ave neighs/atom = 310.707 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 : 628286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628286 -380.53518 -380.53518 -55.549323 -448.84427 210.47687 71.719421 -380.53518 0 628300 -380.53529 -380.53529 2.6227819 1.7866948 0.31731596 5.7643349 -380.53529 0 628400 -380.53529 -380.53529 0.24481725 0.16363801 0.53140129 0.039412458 -380.53529 0 628500 -380.53529 -380.53529 -0.62542255 -0.80653179 -0.34947315 -0.72026271 -380.53529 0 628600 -380.53529 -380.53529 -0.0091336176 -0.048664439 0.071649398 -0.050385812 -380.53529 0 628634 -380.53529 -380.53529 -0.00041101753 0.0027247916 -0.0016516245 -0.0023062197 -380.53529 0 Loop time of 0.667287 on 1 procs for 348 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.535184088 -380.535291892 -380.535291892 Force two-norm initial, final = 0.437861 7.26963e-06 Force max component initial, final = 0.391949 2.38004e-06 Final line search alpha, max atom move = 1 2.38004e-06 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59939 | 0.59939 | 0.59939 | 0.0 | 89.82 Neigh | 0.0073967 | 0.0073967 | 0.0073967 | 0.0 | 1.11 Comm | 0.014644 | 0.014644 | 0.014644 | 0.0 | 2.19 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 0.07 Other | | 0.04531 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36030 ave 36030 max 36030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36030 Ave neighs/atom = 310.603 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 : 628634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628634 -380.48231 -380.48231 33.268183 -347.68422 207.27777 240.211 -380.48231 0 628700 -380.48248 -380.48248 0.36771822 -2.4924766 3.877631 -0.28199972 -380.48248 0 628800 -380.48249 -380.48249 0.45523471 1.1821718 0.95031562 -0.76678326 -380.48249 0 628900 -380.48249 -380.48249 -0.69818488 0.20426139 -0.22569522 -2.0731208 -380.48249 0 629000 -380.48249 -380.48249 -1.7638723 -2.362368 -3.5352424 0.60599354 -380.48249 0 629100 -380.48249 -380.48249 0.0059012433 0.00057660954 0.005110256 0.012016865 -380.48249 0 629200 -380.48249 -380.48249 -0.00022980172 -0.00064359142 0.0013756792 -0.001421493 -380.48249 0 629300 -380.48249 -380.48249 -1.549465e-06 -5.7502365e-06 -2.2877577e-06 3.3895993e-06 -380.48249 0 629301 -380.48249 -380.48249 -2.5594843e-05 -3.3573951e-05 1.1012053e-05 -5.4222632e-05 -380.48249 0 Loop time of 1.29537 on 1 procs for 667 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.482308256 -380.482487517 -380.482487517 Force two-norm initial, final = 0.412027 5.66248e-08 Force max component initial, final = 0.3036 4.73427e-08 Final line search alpha, max atom move = 1 4.73427e-08 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1602 | 1.1602 | 1.1602 | 0.0 | 89.57 Neigh | 0.016618 | 0.016618 | 0.016618 | 0.0 | 1.28 Comm | 0.0287 | 0.0287 | 0.0287 | 0.0 | 2.22 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 0.06 Other | | 0.08886 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35998 ave 35998 max 35998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35998 Ave neighs/atom = 310.328 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 : 629301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629301 -380.41366 -380.41366 126.26116 -260.02103 201.15325 437.65124 -380.41366 0 629400 -380.41422 -380.41422 1.6220365 2.0836813 1.9277186 0.85470958 -380.41422 0 629500 -380.41422 -380.41422 0.38717085 0.34151252 0.28215301 0.53784703 -380.41422 0 629600 -380.41422 -380.41422 0.0094128079 0.033866836 0.036451159 -0.042079571 -380.41422 0 629700 -380.41422 -380.41422 -8.8627044e-05 0.00038392879 0.00013487161 -0.00078468153 -380.41422 0 629800 -380.41422 -380.41422 -6.5269154e-06 -7.0849628e-06 -6.1576838e-06 -6.3380997e-06 -380.41422 0 629900 -380.41422 -380.41422 -3.9982342e-09 -5.9613519e-09 -7.9651536e-09 1.9318029e-09 -380.41422 0 629942 -380.41422 -380.41422 -8.5259393e-10 -2.8314084e-09 1.7479541e-10 9.8831162e-11 -380.41422 0 Loop time of 1.28698 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 = -380.413655174 -380.414220101 -380.414220101 Force two-norm initial, final = 0.483268 3.37558e-12 Force max component initial, final = 0.382167 2.4732e-12 Final line search alpha, max atom move = 1 2.4732e-12 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1439 | 1.1439 | 1.1439 | 0.0 | 88.89 Neigh | 0.023818 | 0.023818 | 0.023818 | 0.0 | 1.85 Comm | 0.028742 | 0.028742 | 0.028742 | 0.0 | 2.23 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 0.06 Other | | 0.08953 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35978 ave 35978 max 35978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35978 Ave neighs/atom = 310.155 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 : 629942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629942 -380.33721 -380.33721 176.8823 -233.80757 181.08521 583.36925 -380.33721 0 630000 -380.33834 -380.33834 -5.9000439 -9.9792644 -2.5751477 -5.1457196 -380.33834 0 630100 -380.33836 -380.33836 -0.099169942 0.37952546 -0.22926325 -0.44777203 -380.33836 0 630200 -380.33836 -380.33836 -0.012171828 -0.0061284548 -0.04593154 0.015544512 -380.33836 0 630300 -380.33836 -380.33836 0.0056228794 0.0042446182 0.0091193641 0.0035046559 -380.33836 0 630400 -380.33836 -380.33836 0.00030738914 0.0003188999 0.00035858269 0.00024468483 -380.33836 0 630500 -380.33836 -380.33836 8.5101681e-08 1.2496061e-06 -9.4291317e-07 -5.1387895e-08 -380.33836 0 630578 -380.33836 -380.33836 4.5399811e-11 3.140919e-09 2.4481985e-09 -5.452918e-09 -380.33836 0 Loop time of 1.33323 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 = -380.337209987 -380.338356707 -380.338356707 Force two-norm initial, final = 0.581555 7.0032e-12 Force max component initial, final = 0.509451 4.76131e-12 Final line search alpha, max atom move = 1 4.76131e-12 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1709 | 1.1709 | 1.1709 | 0.0 | 87.82 Neigh | 0.038291 | 0.038291 | 0.038291 | 0.0 | 2.87 Comm | 0.030359 | 0.030359 | 0.030359 | 0.0 | 2.28 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00079942 | 0.00079942 | 0.00079942 | 0.0 | 0.06 Other | | 0.09274 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36002 ave 36002 max 36002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36002 Ave neighs/atom = 310.362 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 : 630578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630578 -380.26283 -380.26283 193.62624 -197.87928 166.78927 611.96874 -380.26283 0 630600 -380.26411 -380.26411 7.5210878 16.344962 -0.2507077 6.4690094 -380.26411 0 630700 -380.26422 -380.26422 0.82366443 1.0246595 1.0512074 0.39512642 -380.26422 0 630800 -380.26422 -380.26422 0.066419124 0.26424363 -0.027122367 -0.03786389 -380.26422 0 630900 -380.26422 -380.26422 -0.42725628 -0.69738723 -0.27140447 -0.31297715 -380.26422 0 631000 -380.26422 -380.26422 0.026333054 0.014938514 0.034517045 0.029543603 -380.26422 0 631100 -380.26422 -380.26422 0.00012261389 3.236856e-05 0.0001104109 0.00022506221 -380.26422 0 631200 -380.26422 -380.26422 1.684927e-07 -2.0056904e-09 2.0862566e-06 -1.5787728e-06 -380.26422 0 631300 -380.26422 -380.26422 -1.8945715e-08 -1.9993055e-08 -1.3588965e-08 -2.3255125e-08 -380.26422 0 631304 -380.26422 -380.26422 -6.0374508e-11 1.404747e-08 -1.3522993e-09 -1.2876294e-08 -380.26422 0 Loop time of 1.42224 on 1 procs for 726 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.262832457 -380.264217654 -380.264217654 Force two-norm initial, final = 0.593066 1.85133e-11 Force max component initial, final = 0.534491 1.22726e-11 Final line search alpha, max atom move = 1 1.22726e-11 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2661 | 1.2661 | 1.2661 | 0.0 | 89.02 Neigh | 0.025744 | 0.025744 | 0.025744 | 0.0 | 1.81 Comm | 0.031654 | 0.031654 | 0.031654 | 0.0 | 2.23 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.02 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.06 Other | | 0.09766 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35970 ave 35970 max 35970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35970 Ave neighs/atom = 310.086 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 : 631304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631304 -380.19817 -380.19817 110.91048 -296.48054 135.95327 493.2587 -380.19817 0 631400 -380.19911 -380.19911 14.383186 12.319703 12.978855 17.851 -380.19911 0 631500 -380.19913 -380.19913 0.28436512 7.5027434 -3.732427 -2.9172211 -380.19913 0 631600 -380.19913 -380.19913 -0.076400796 -0.097915508 0.25033838 -0.38162526 -380.19913 0 631700 -380.19913 -380.19913 -0.060295332 -0.25116733 0.031297536 0.038983792 -380.19913 0 631800 -380.19913 -380.19913 -0.025140525 -0.017888393 -0.076107285 0.018574104 -380.19913 0 631828 -380.19913 -380.19913 -0.028840117 -0.091398565 -0.0074128038 0.012291019 -380.19913 0 Loop time of 1.12 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 = -380.198168572 -380.199130873 -380.199130873 Force two-norm initial, final = 0.52628 8.48341e-05 Force max component initial, final = 0.43087 7.98605e-05 Final line search alpha, max atom move = 1 7.98605e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93591 | 0.93591 | 0.93591 | 0.0 | 83.56 Neigh | 0.083233 | 0.083233 | 0.083233 | 0.0 | 7.43 Comm | 0.027566 | 0.027566 | 0.027566 | 0.0 | 2.46 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.05 Other | | 0.07253 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35970 ave 35970 max 35970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35970 Ave neighs/atom = 310.086 Neighbor list builds = 104 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 631828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631828 -380.14669 -380.14669 4.7045581 -372.11838 84.903154 301.3289 -380.14669 0 631900 -380.14709 -380.14709 -4.3888591 0.44451718 -7.7014895 -5.909605 -380.14709 0 632000 -380.1471 -380.1471 1.9224781 4.4465176 3.0225232 -1.7016063 -380.1471 0 632100 -380.1471 -380.1471 -0.097653409 0.19517833 -0.17600009 -0.31213846 -380.1471 0 632200 -380.1471 -380.1471 0.059399364 0.079354885 0.16984539 -0.071002179 -380.1471 0 632300 -380.1471 -380.1471 4.4818674e-05 2.6218724e-05 0.00013279556 -2.4558262e-05 -380.1471 0 632400 -380.1471 -380.1471 -9.9893019e-06 6.4342195e-07 1.1612555e-05 -4.2223883e-05 -380.1471 0 632500 -380.1471 -380.1471 -1.795052e-08 1.2257578e-07 -6.3133371e-08 -1.1329397e-07 -380.1471 0 632600 -380.1471 -380.1471 1.9678814e-08 1.849074e-08 1.8901315e-08 2.1644386e-08 -380.1471 0 632634 -380.1471 -380.1471 -3.1824337e-09 -1.0181462e-09 -3.1704304e-09 -5.3587245e-09 -380.1471 0 Loop time of 1.55869 on 1 procs for 806 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.146691605 -380.147099502 -380.147099502 Force two-norm initial, final = 0.429499 6.70707e-12 Force max component initial, final = 0.325079 4.6806e-12 Final line search alpha, max atom move = 1 4.6806e-12 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3927 | 1.3927 | 1.3927 | 0.0 | 89.35 Neigh | 0.022491 | 0.022491 | 0.022491 | 0.0 | 1.44 Comm | 0.034777 | 0.034777 | 0.034777 | 0.0 | 2.23 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.00096631 | 0.00096631 | 0.00096631 | 0.0 | 0.06 Other | | 0.1075 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5963 ave 5963 max 5963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 632634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632634 -380.11297 -380.11297 -36.128074 -261.12955 28.887978 123.85735 -380.11297 0 632700 -380.11307 -380.11307 -5.4397769 -6.3467228 6.6400123 -16.61262 -380.11307 0 632800 -380.11307 -380.11307 1.7943446 3.051564 1.6851529 0.64631701 -380.11307 0 632900 -380.11307 -380.11307 -0.95357748 -1.4885754 -2.1954524 0.8232954 -380.11307 0 633000 -380.11307 -380.11307 -0.83040396 -1.0769581 -0.84538636 -0.56886739 -380.11307 0 633072 -380.11307 -380.11307 -0.081369138 -0.080601572 -0.077767491 -0.085738352 -380.11307 0 Loop time of 0.871967 on 1 procs for 438 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.112971415 -380.113067953 -380.113067953 Force two-norm initial, final = 0.255463 0.0001243 Force max component initial, final = 0.228123 7.48933e-05 Final line search alpha, max atom move = 1 7.48933e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77681 | 0.77681 | 0.77681 | 0.0 | 89.09 Neigh | 0.014317 | 0.014317 | 0.014317 | 0.0 | 1.64 Comm | 0.019633 | 0.019633 | 0.019633 | 0.0 | 2.25 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.01 Modify | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.06 Other | | 0.06059 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 633072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633072 -380.10143 -380.10143 -40.51898 -66.947323 -24.307694 -30.301923 -380.10143 0 633100 -380.10145 -380.10145 -3.6194209 -5.1113919 -7.8067089 2.0598382 -380.10145 0 633200 -380.10145 -380.10145 1.492861 -0.33686878 0.81406469 4.0013871 -380.10145 0 633300 -380.10145 -380.10145 0.11425106 0.37876911 -0.064180563 0.028164623 -380.10145 0 633400 -380.10145 -380.10145 -0.11343396 -0.096684887 -0.12947888 -0.11413812 -380.10145 0 633500 -380.10145 -380.10145 -0.0042068755 0.001758669 0.0017196565 -0.016098952 -380.10145 0 633564 -380.10145 -380.10145 -0.0080838561 0.0026376351 -0.036694134 0.0098049301 -380.10145 0 Loop time of 0.927335 on 1 procs for 492 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 = -380.101432873 -380.101447597 -380.101447597 Force two-norm initial, final = 0.0685291 3.48324e-05 Force max component initial, final = 0.0584839 3.2054e-05 Final line search alpha, max atom move = 1 3.2054e-05 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83335 | 0.83335 | 0.83335 | 0.0 | 89.86 Neigh | 0.0085468 | 0.0085468 | 0.0085468 | 0.0 | 0.92 Comm | 0.020846 | 0.020846 | 0.020846 | 0.0 | 2.25 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.06 Other | | 0.06393 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 633564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633564 -380.11341 -380.11341 -39.211217 129.14381 -75.138133 -171.63933 -380.11341 0 633600 -380.11355 -380.11355 23.868249 20.907156 26.60087 24.09672 -380.11355 0 633700 -380.11356 -380.11356 -1.7371626 -2.0872766 -0.51171266 -2.6124986 -380.11356 0 633800 -380.11356 -380.11356 2.1291203 2.3225348 0.12944788 3.9353784 -380.11356 0 633900 -380.11356 -380.11356 0.15230412 0.13874101 0.60942195 -0.29125059 -380.11356 0 634000 -380.11356 -380.11356 -0.019065699 -0.022355329 -0.016394372 -0.018447395 -380.11356 0 634100 -380.11356 -380.11356 -0.000134015 0.00022568607 -0.00030028245 -0.00032744864 -380.11356 0 634200 -380.11356 -380.11356 -7.3127186e-07 -1.7356301e-07 -6.2799116e-07 -1.3922614e-06 -380.11356 0 634300 -380.11356 -380.11356 -5.2139542e-08 6.0186323e-08 -2.6312267e-07 4.6517726e-08 -380.11356 0 634390 -380.11356 -380.11356 -2.4792778e-09 4.1144012e-10 -1.2286513e-09 -6.6206223e-09 -380.11356 0 Loop time of 1.61828 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 = -380.113414376 -380.113560155 -380.113560155 Force two-norm initial, final = 0.202247 8.44152e-12 Force max component initial, final = 0.149936 5.78375e-12 Final line search alpha, max atom move = 1 5.78375e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4462 | 1.4462 | 1.4462 | 0.0 | 89.36 Neigh | 0.019498 | 0.019498 | 0.019498 | 0.0 | 1.20 Comm | 0.036973 | 0.036973 | 0.036973 | 0.0 | 2.28 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00099921 | 0.00099921 | 0.00099921 | 0.0 | 0.06 Other | | 0.1144 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 634390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634390 -380.14704 -380.14704 -65.740496 239.66143 -123.60118 -313.28174 -380.14704 0 634400 -380.14739 -380.14739 -22.124205 23.819406 -144.62995 54.43793 -380.14739 0 634500 -380.14753 -380.14753 0.87206231 0.060099746 4.584059 -2.0279718 -380.14753 0 634600 -380.14753 -380.14753 1.0892152 0.1098994 -0.27211607 3.4298622 -380.14753 0 634700 -380.14753 -380.14753 0.011855662 0.12206085 -0.13906483 0.052570971 -380.14753 0 634800 -380.14753 -380.14753 -0.010340199 -0.0087369607 -0.010232085 -0.012051552 -380.14753 0 634900 -380.14753 -380.14753 -0.0027182735 0.0030283242 -5.6916473e-05 -0.011126228 -380.14753 0 634994 -380.14753 -380.14753 -6.1214528e-05 0.00011645365 -0.00051528786 0.00021519062 -380.14753 0 Loop time of 1.18865 on 1 procs for 604 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.147041918 -380.14753327 -380.14753327 Force two-norm initial, final = 0.367458 5.11188e-07 Force max component initial, final = 0.273657 4.50098e-07 Final line search alpha, max atom move = 1 4.50098e-07 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.039 | 1.039 | 1.039 | 0.0 | 87.41 Neigh | 0.040089 | 0.040089 | 0.040089 | 0.0 | 3.37 Comm | 0.027649 | 0.027649 | 0.027649 | 0.0 | 2.33 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.06 Other | | 0.08103 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 634994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634994 -380.19957 -380.19957 -149.73949 177.37835 -165.60184 -460.99499 -380.19957 0 635000 -380.20024 -380.20024 153.7829 170.73359 146.74049 143.87463 -380.20024 0 635100 -380.20062 -380.20062 0.99191749 -1.7755419 -3.0831203 7.8344147 -380.20062 0 635200 -380.20062 -380.20062 6.9830354 10.511981 4.2870734 6.1500517 -380.20062 0 635300 -380.20062 -380.20062 0.19721225 0.34423153 0.1976031 0.049802123 -380.20062 0 635400 -380.20062 -380.20062 0.0084659086 0.027630308 0.00022746448 -0.0024600468 -380.20062 0 635500 -380.20062 -380.20062 6.1131165e-05 0.00031641244 0.00015421981 -0.00028723876 -380.20062 0 635600 -380.20062 -380.20062 5.7183973e-06 8.3528192e-06 5.8390099e-06 2.9633628e-06 -380.20062 0 635700 -380.20062 -380.20062 -4.7188805e-06 -4.7149786e-06 -4.8532939e-06 -4.5883692e-06 -380.20062 0 635784 -380.20062 -380.20062 -8.4254756e-09 -8.1591065e-09 -2.1273726e-08 4.1564056e-09 -380.20062 0 Loop time of 1.64594 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 = -380.199565533 -380.200624423 -380.200624423 Force two-norm initial, final = 0.466253 2.10023e-11 Force max component initial, final = 0.402655 1.85791e-11 Final line search alpha, max atom move = 1 1.85791e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4013 | 1.4013 | 1.4013 | 0.0 | 85.14 Neigh | 0.090798 | 0.090798 | 0.090798 | 0.0 | 5.52 Comm | 0.040089 | 0.040089 | 0.040089 | 0.0 | 2.44 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00097108 | 0.00097108 | 0.00097108 | 0.0 | 0.06 Other | | 0.1126 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 Neighbor list builds = 120 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 635784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635784 -380.26746 -380.26746 -180.07325 173.94252 -192.61834 -521.54394 -380.26746 0 635800 -380.26849 -380.26849 79.464509 58.100157 255.36166 -75.068291 -380.26849 0 635900 -380.26876 -380.26876 -3.4593747 -10.16341 5.8490447 -6.0637587 -380.26876 0 636000 -380.26876 -380.26876 -0.20847903 0.89289729 0.50440979 -2.0227442 -380.26876 0 636100 -380.26876 -380.26876 -0.0008610142 0.0031942037 -0.0012689925 -0.0045082538 -380.26876 0 636200 -380.26876 -380.26876 -4.7825607e-05 -5.4403727e-05 -4.8453173e-05 -4.061992e-05 -380.26876 0 636300 -380.26876 -380.26876 1.792863e-08 1.1261449e-08 1.2872557e-08 2.9651884e-08 -380.26876 0 636310 -380.26876 -380.26876 9.5887824e-09 8.635925e-09 7.91352e-09 1.2216902e-08 -380.26876 0 Loop time of 1.04306 on 1 procs for 526 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 = -380.26746403 -380.268762958 -380.268762958 Force two-norm initial, final = 0.521369 1.61562e-11 Force max component initial, final = 0.455471 1.06703e-11 Final line search alpha, max atom move = 1 1.06703e-11 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89589 | 0.89589 | 0.89589 | 0.0 | 85.89 Neigh | 0.048728 | 0.048728 | 0.048728 | 0.0 | 4.67 Comm | 0.025689 | 0.025689 | 0.025689 | 0.0 | 2.46 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.06 Other | | 0.07196 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 636310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636310 -380.34171 -380.34171 -122.37117 282.00744 -214.84387 -434.27706 -380.34171 0 636400 -380.34254 -380.34254 -6.4239856 -13.755325 -15.430727 9.9140948 -380.34254 0 636500 -380.34257 -380.34257 -0.8455852 4.1437809 -4.4507947 -2.2297417 -380.34257 0 636600 -380.34257 -380.34257 -0.043827567 -0.058597208 -0.037504375 -0.035381119 -380.34257 0 636700 -380.34257 -380.34257 -0.00011420579 0.0020990901 0.0032515829 -0.0056932904 -380.34257 0 636800 -380.34257 -380.34257 5.6887176e-05 6.256476e-05 3.9451937e-05 6.8644832e-05 -380.34257 0 636900 -380.34257 -380.34257 -2.9904816e-05 -2.6832481e-05 -3.2225814e-05 -3.0656153e-05 -380.34257 0 637000 -380.34257 -380.34257 1.1591548e-09 -2.1748398e-08 -5.5788632e-09 3.0804726e-08 -380.34257 0 637071 -380.34257 -380.34257 5.6307934e-09 3.5806781e-09 4.4493862e-09 8.862316e-09 -380.34257 0 Loop time of 1.5318 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 = -380.341714066 -380.342571221 -380.342571221 Force two-norm initial, final = 0.498139 1.72296e-11 Force max component initial, final = 0.379193 7.73911e-12 Final line search alpha, max atom move = 1 7.73911e-12 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3103 | 1.3103 | 1.3103 | 0.0 | 85.54 Neigh | 0.075016 | 0.075016 | 0.075016 | 0.0 | 4.90 Comm | 0.038166 | 0.038166 | 0.038166 | 0.0 | 2.49 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.0009408 | 0.0009408 | 0.0009408 | 0.0 | 0.06 Other | | 0.1072 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 Neighbor list builds = 94 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 637071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637071 -380.41061 -380.41061 -39.669281 367.38285 -241.61301 -244.77768 -380.41061 0 637100 -380.41088 -380.41088 1.712871 2.5395657 -0.96354847 3.5625958 -380.41088 0 637200 -380.4109 -380.4109 -2.7459489 -2.6914426 0.3755205 -5.9219247 -380.4109 0 637300 -380.4109 -380.4109 -0.66809741 -2.66584 -0.76659719 1.428145 -380.4109 0 637400 -380.4109 -380.4109 -0.81109018 -0.67809339 -0.55965728 -1.1955199 -380.4109 0 637500 -380.4109 -380.4109 -0.052351044 -0.1440539 0.17049457 -0.1834938 -380.4109 0 637600 -380.4109 -380.4109 -0.023652703 -0.03847578 -0.023285338 -0.0091969923 -380.4109 0 637700 -380.4109 -380.4109 -0.010429913 0.016259866 -0.041330294 -0.0062193131 -380.4109 0 637800 -380.4109 -380.4109 0.0068799724 0.011792791 0.0027424304 0.0061046959 -380.4109 0 637900 -380.4109 -380.4109 4.1631444e-05 -0.00042661298 0.00015170069 0.00039980662 -380.4109 0 638000 -380.4109 -380.4109 6.5671345e-06 6.5124142e-06 4.4384642e-06 8.7505251e-06 -380.4109 0 638100 -380.4109 -380.4109 1.4467032e-07 -6.1731584e-08 1.7623767e-07 3.1950487e-07 -380.4109 0 638130 -380.4109 -380.4109 2.5752585e-09 5.4824195e-09 4.0493288e-09 -1.8059726e-09 -380.4109 0 Loop time of 1.91706 on 1 procs for 1059 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.410607768 -380.410901237 -380.410901237 Force two-norm initial, final = 0.441955 7.42895e-12 Force max component initial, final = 0.320747 4.78492e-12 Final line search alpha, max atom move = 1 4.78492e-12 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7241 | 1.7241 | 1.7241 | 0.0 | 89.94 Neigh | 0.01298 | 0.01298 | 0.01298 | 0.0 | 0.68 Comm | 0.043694 | 0.043694 | 0.043694 | 0.0 | 2.28 Output | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.02 Modify | 0.0012364 | 0.0012364 | 0.0012364 | 0.0 | 0.06 Other | | 0.1347 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 638130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638130 -380.46425 -380.46425 64.601194 490.11227 -247.11437 -49.194317 -380.46425 0 638200 -380.46436 -380.46436 -0.1927182 0.065995568 -1.5090104 0.86486019 -380.46436 0 638300 -380.46436 -380.46436 0.14050164 0.11182463 0.1160402 0.19364009 -380.46436 0 638400 -380.46436 -380.46436 0.054786666 0.12052624 0.049748683 -0.0059149273 -380.46436 0 638500 -380.46436 -380.46436 -0.00011347999 0.0025248607 -0.0012630983 -0.0016022024 -380.46436 0 638600 -380.46436 -380.46436 -3.2440178e-07 -2.6731715e-07 -2.6037428e-07 -4.4551391e-07 -380.46436 0 638700 -380.46436 -380.46436 1.0972118e-09 -1.3187017e-09 2.6444114e-09 1.9659257e-09 -380.46436 0 638718 -380.46436 -380.46436 3.8212282e-09 1.8821898e-08 -1.0767431e-08 3.4092177e-09 -380.46436 0 Loop time of 1.12259 on 1 procs for 588 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.464245852 -380.464363122 -380.464363122 Force two-norm initial, final = 0.481291 1.9827e-11 Force max component initial, final = 0.42788 1.64271e-11 Final line search alpha, max atom move = 1 1.64271e-11 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.004 | 1.004 | 1.004 | 0.0 | 89.43 Neigh | 0.01152 | 0.01152 | 0.01152 | 0.0 | 1.03 Comm | 0.025993 | 0.025993 | 0.025993 | 0.0 | 2.32 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.06 Other | | 0.08025 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 638718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638718 -380.49707 -380.49707 139.78093 571.52653 -248.40316 96.21943 -380.49707 0 638800 -380.49726 -380.49726 4.6463971 4.9290735 5.8148669 3.195251 -380.49726 0 638900 -380.49726 -380.49726 0.77946851 0.74155714 0.99209244 0.60475596 -380.49726 0 639000 -380.49726 -380.49726 0.12747168 0.043211987 0.1386443 0.20055875 -380.49726 0 639100 -380.49726 -380.49726 0.084865391 0.056093693 0.12738452 0.071117963 -380.49726 0 639200 -380.49726 -380.49726 0.052337442 0.07063676 0.046806858 0.039568708 -380.49726 0 639300 -380.49726 -380.49726 0.00044422064 0.00095194349 0.00097880611 -0.00059808768 -380.49726 0 639400 -380.49726 -380.49726 -1.4653934e-05 -0.00033898099 0.0004644333 -0.00016941411 -380.49726 0 639500 -380.49726 -380.49726 -2.4466826e-07 -9.999758e-07 -1.5625847e-06 1.8285557e-06 -380.49726 0 639554 -380.49726 -380.49726 1.0038156e-08 9.108017e-09 1.1076793e-08 9.9296571e-09 -380.49726 0 Loop time of 1.58697 on 1 procs for 836 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.497074303 -380.497259418 -380.497259418 Force two-norm initial, final = 0.551338 1.94471e-11 Force max component initial, final = 0.498977 9.67425e-12 Final line search alpha, max atom move = 1 9.67425e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4055 | 1.4055 | 1.4055 | 0.0 | 88.56 Neigh | 0.028056 | 0.028056 | 0.028056 | 0.0 | 1.77 Comm | 0.037415 | 0.037415 | 0.037415 | 0.0 | 2.36 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00098133 | 0.00098133 | 0.00098133 | 0.0 | 0.06 Other | | 0.1148 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 639554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639554 -380.5069 -380.5069 154.41867 545.06936 -274.22751 192.41415 -380.5069 0 639600 -380.50717 -380.50717 -8.7096518 -11.883998 -6.8682001 -7.3767573 -380.50717 0 639700 -380.50718 -380.50718 1.8056942 4.1459135 0.83319502 0.43797411 -380.50718 0 639799 -380.50718 -380.50718 0.035515383 0.089325819 0.028871416 -0.011651085 -380.50718 0 Loop time of 0.483801 on 1 procs for 245 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.50690163 -380.507176774 -380.507176774 Force two-norm initial, final = 0.560135 8.45755e-05 Force max component initial, final = 0.475926 7.79779e-05 Final line search alpha, max atom move = 1 7.79779e-05 Iterations, force evaluations = 245 490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40342 | 0.40342 | 0.40342 | 0.0 | 83.39 Neigh | 0.036196 | 0.036196 | 0.036196 | 0.0 | 7.48 Comm | 0.012323 | 0.012323 | 0.012323 | 0.0 | 2.55 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.0002954 | 0.0002954 | 0.0002954 | 0.0 | 0.06 Other | | 0.03151 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 639799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639799 -380.49272 -380.49272 108.19871 408.95095 -324.57812 240.22329 -380.49272 0 639800 -380.49281 -380.49281 -190.12642 -114.30939 -248.36427 -207.70558 -380.49281 0 639900 -380.49303 -380.49303 -0.89975475 -2.554221 -0.086323767 -0.058719493 -380.49303 0 640000 -380.49303 -380.49303 -0.0036923301 -0.10082308 0.016284471 0.073461617 -380.49303 0 640100 -380.49303 -380.49303 -0.0083962903 -0.0082998304 -0.012384734 -0.0045043061 -380.49303 0 640200 -380.49303 -380.49303 1.8121304e-05 7.6989631e-05 -4.2822016e-05 2.0196297e-05 -380.49303 0 640300 -380.49303 -380.49303 2.1929506e-09 1.6080712e-07 2.4785922e-07 -4.0208749e-07 -380.49303 0 640400 -380.49303 -380.49303 2.9468278e-09 5.1011108e-10 9.6356995e-09 -1.3053272e-09 -380.49303 0 640444 -380.49303 -380.49303 6.4421569e-09 8.6951943e-09 3.3042445e-09 7.3270317e-09 -380.49303 0 Loop time of 1.22442 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 = -380.49271815 -380.493031007 -380.493031007 Force two-norm initial, final = 0.50377 1.14697e-11 Force max component initial, final = 0.357117 7.59185e-12 Final line search alpha, max atom move = 1 7.59185e-12 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.08 | 1.08 | 1.08 | 0.0 | 88.20 Neigh | 0.028955 | 0.028955 | 0.028955 | 0.0 | 2.36 Comm | 0.028644 | 0.028644 | 0.028644 | 0.0 | 2.34 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.07 Other | | 0.08587 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 Neighbor list builds = 34 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 640444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640444 -380.45457 -380.45457 69.235844 250.76291 -326.55279 283.49741 -380.45457 0 640500 -380.45493 -380.45493 10.216977 13.900858 9.4031143 7.3469575 -380.45493 0 640600 -380.45494 -380.45494 0.23969603 0.14025526 0.26439882 0.314434 -380.45494 0 640700 -380.45494 -380.45494 0.060046704 0.027197853 0.045811469 0.10713079 -380.45494 0 640800 -380.45494 -380.45494 -0.0030928219 -0.040378297 -0.032728971 0.063828802 -380.45494 0 640900 -380.45494 -380.45494 -0.0016965191 -0.00079875715 -0.0021438387 -0.0021469615 -380.45494 0 640916 -380.45494 -380.45494 -5.2708204e-06 -0.0011532498 0.0014786689 -0.00034123149 -380.45494 0 Loop time of 0.910378 on 1 procs for 472 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.454573317 -380.454939926 -380.454939926 Force two-norm initial, final = 0.439352 1.66868e-06 Force max component initial, final = 0.28519 1.2918e-06 Final line search alpha, max atom move = 1 1.2918e-06 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80588 | 0.80588 | 0.80588 | 0.0 | 88.52 Neigh | 0.017506 | 0.017506 | 0.017506 | 0.0 | 1.92 Comm | 0.021207 | 0.021207 | 0.021207 | 0.0 | 2.33 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.07 Other | | 0.06505 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 640916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640916 -380.39407 -380.39407 52.570968 109.61021 -279.74127 327.84396 -380.39407 0 641000 -380.3945 -380.3945 2.9279409 1.8814561 -3.1534986 10.055865 -380.3945 0 641100 -380.39451 -380.39451 -7.0383961 -5.7411776 -7.69563 -7.6783808 -380.39451 0 641200 -380.39451 -380.39451 2.0903997 1.7420641 1.3761102 3.1530248 -380.39451 0 641300 -380.39451 -380.39451 0.053360165 0.11925287 -0.090700167 0.13152779 -380.39451 0 641400 -380.39451 -380.39451 0.017626828 0.033773318 -0.026059032 0.045166199 -380.39451 0 641500 -380.39451 -380.39451 0.00080396836 0.0010410808 -0.0016167823 0.0029876066 -380.39451 0 641600 -380.39451 -380.39451 7.2006421e-06 1.7023849e-05 6.842839e-06 -2.2647615e-06 -380.39451 0 641700 -380.39451 -380.39451 -2.1464323e-09 -3.3781999e-09 -1.5003772e-10 -2.9110592e-09 -380.39451 0 641725 -380.39451 -380.39451 -5.80356e-09 -6.7256813e-09 -1.4332321e-09 -9.2517667e-09 -380.39451 0 Loop time of 1.48864 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 = -380.394071648 -380.394508925 -380.394508925 Force two-norm initial, final = 0.392685 1.34202e-11 Force max component initial, final = 0.286339 8.07943e-12 Final line search alpha, max atom move = 1 8.07943e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3044 | 1.3044 | 1.3044 | 0.0 | 87.62 Neigh | 0.044979 | 0.044979 | 0.044979 | 0.0 | 3.02 Comm | 0.035387 | 0.035387 | 0.035387 | 0.0 | 2.38 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.01 Modify | 0.00094795 | 0.00094795 | 0.00094795 | 0.0 | 0.06 Other | | 0.1028 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 641725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641725 -380.3136 -380.3136 35.583539 -30.072287 -214.76332 351.58622 -380.3136 0 641800 -380.31407 -380.31407 -2.8786522 -4.97991 -6.7163673 3.0603207 -380.31407 0 641900 -380.31408 -380.31408 0.44216836 0.040416897 0.45587496 0.83021324 -380.31408 0 642000 -380.31408 -380.31408 0.099787571 0.23201443 0.057838504 0.0095097778 -380.31408 0 642100 -380.31408 -380.31408 -0.032752853 -0.08015048 -0.0046682804 -0.0134398 -380.31408 0 642154 -380.31408 -380.31408 0.073372724 0.13205437 0.037981345 0.050082452 -380.31408 0 Loop time of 0.780547 on 1 procs for 429 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.31359879 -380.31408079 -380.31408079 Force two-norm initial, final = 0.36664 0.000128972 Force max component initial, final = 0.307096 0.000115353 Final line search alpha, max atom move = 1 0.000115353 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65697 | 0.65697 | 0.65697 | 0.0 | 84.17 Neigh | 0.053081 | 0.053081 | 0.053081 | 0.0 | 6.80 Comm | 0.019465 | 0.019465 | 0.019465 | 0.0 | 2.49 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.06 Other | | 0.05046 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 642154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642154 -380.21553 -380.21553 18.346991 -161.84243 -151.46475 368.34815 -380.21553 0 642200 -380.21608 -380.21608 0.24278079 -4.6860023 3.7453797 1.6689649 -380.21608 0 642300 -380.2161 -380.2161 0.49548614 1.8688116 -3.1464968 2.7641436 -380.2161 0 642400 -380.2161 -380.2161 1.0818552 0.93633171 1.5059937 0.80324028 -380.2161 0 642500 -380.2161 -380.2161 -0.21470719 -0.071440261 -0.26193248 -0.31074884 -380.2161 0 642600 -380.2161 -380.2161 0.0098940481 0.066348794 -0.037214244 0.00054759459 -380.2161 0 642700 -380.2161 -380.2161 0.00040859466 0.00057876866 7.2782178e-05 0.00057423314 -380.2161 0 642782 -380.2161 -380.2161 -1.6696456e-07 1.1293688e-07 -4.8126724e-07 -1.3256331e-07 -380.2161 0 Loop time of 1.08773 on 1 procs for 628 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.215530137 -380.2160987 -380.2160987 Force two-norm initial, final = 0.383026 1.17845e-09 Force max component initial, final = 0.321753 4.20427e-10 Final line search alpha, max atom move = 1 4.20427e-10 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94991 | 0.94991 | 0.94991 | 0.0 | 87.33 Neigh | 0.0395 | 0.0395 | 0.0395 | 0.0 | 3.63 Comm | 0.025911 | 0.025911 | 0.025911 | 0.0 | 2.38 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00066638 | 0.00066638 | 0.00066638 | 0.0 | 0.06 Other | | 0.07161 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 642782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642782 -380.10221 -380.10221 6.2178865 -283.72365 -103.9318 406.3091 -380.10221 0 642800 -380.10297 -380.10297 11.131805 4.7503722 45.607569 -16.962528 -380.10297 0 642900 -380.10305 -380.10305 -0.33242839 3.3540068 -3.0285236 -1.3227683 -380.10305 0 643000 -380.10305 -380.10305 -0.32347982 -0.99958301 -1.1596579 1.1888015 -380.10305 0 643100 -380.10305 -380.10305 1.0292516 1.3827321 1.1271305 0.5778921 -380.10305 0 643200 -380.10305 -380.10305 0.0034711897 0.016993915 -0.070474729 0.063894383 -380.10305 0 643300 -380.10305 -380.10305 0.016886393 0.018772313 0.017167161 0.014719703 -380.10305 0 643400 -380.10305 -380.10305 0.0011064078 0.0012327811 0.0013112712 0.00077517094 -380.10305 0 643500 -380.10305 -380.10305 0.0001294801 0.00013525903 0.00012147878 0.00013170249 -380.10305 0 643562 -380.10305 -380.10305 2.6608242e-07 2.2225483e-07 3.77372e-07 1.9862041e-07 -380.10305 0 Loop time of 1.41297 on 1 procs for 780 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.102207275 -380.10304946 -380.10304946 Force two-norm initial, final = 0.452674 4.22886e-10 Force max component initial, final = 0.354925 3.29657e-10 Final line search alpha, max atom move = 1 3.29657e-10 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2395 | 1.2395 | 1.2395 | 0.0 | 87.73 Neigh | 0.043818 | 0.043818 | 0.043818 | 0.0 | 3.10 Comm | 0.033506 | 0.033506 | 0.033506 | 0.0 | 2.37 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.00085306 | 0.00085306 | 0.00085306 | 0.0 | 0.06 Other | | 0.09504 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 643562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643562 -379.97651 -379.97651 -13.362958 -418.86735 -79.941713 458.72019 -379.97651 0 643600 -379.97782 -379.97782 8.8744112 6.5452591 18.348129 1.7298454 -379.97782 0 643700 -379.97786 -379.97786 0.36607226 -0.68858428 -0.26126162 2.0480627 -379.97786 0 643800 -379.97786 -379.97786 0.96184231 1.368166 1.1073156 0.41004535 -379.97786 0 643900 -379.97786 -379.97786 -0.0027747533 -0.0050162153 -0.0054999142 0.0021918697 -379.97786 0 644000 -379.97786 -379.97786 0.0013957544 0.0033686932 -0.0038034894 0.0046220593 -379.97786 0 644100 -379.97786 -379.97786 3.5214548e-07 -5.5844131e-06 -6.3258486e-06 1.2966698e-05 -379.97786 0 644200 -379.97786 -379.97786 1.8060878e-08 1.5300654e-07 -9.1842121e-08 -6.9817844e-09 -379.97786 0 644296 -379.97786 -379.97786 1.9929119e-08 2.5739656e-09 4.409889e-08 1.31145e-08 -379.97786 0 Loop time of 1.27048 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 = -379.976510388 -379.9778631 -379.9778631 Force two-norm initial, final = 0.560982 4.12434e-11 Force max component initial, final = 0.400721 3.85224e-11 Final line search alpha, max atom move = 1 3.85224e-11 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1168 | 1.1168 | 1.1168 | 0.0 | 87.91 Neigh | 0.040576 | 0.040576 | 0.040576 | 0.0 | 3.19 Comm | 0.029771 | 0.029771 | 0.029771 | 0.0 | 2.34 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.06 Other | | 0.08239 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 644296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644296 -379.92957 -379.92957 -16.084358 6.4095175 -199.26265 144.60006 -379.92957 0 644300 -379.92963 -379.92963 240.2941 283.45153 235.12218 202.30859 -379.92963 0 644400 -379.92973 -379.92973 3.6314269 1.0879923 1.8755449 7.9307437 -379.92973 0 644500 -379.92974 -379.92974 0.10266452 -0.37140524 0.62082635 0.058572457 -379.92974 0 644600 -379.92974 -379.92974 0.17635496 0.10581606 0.22127193 0.20197687 -379.92974 0 644700 -379.92974 -379.92974 0.011191719 -0.074611282 -0.0060299829 0.11421642 -379.92974 0 644800 -379.92974 -379.92974 0.00034490818 -0.00048238798 9.4373191e-05 0.0014227393 -379.92974 0 644872 -379.92974 -379.92974 0.00027203226 0.00019990609 0.00038691411 0.00022927659 -379.92974 0 Loop time of 1.08255 on 1 procs for 576 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 = -379.929574308 -379.929735036 -379.929735036 Force two-norm initial, final = 0.219187 4.4535e-07 Force max component initial, final = 0.174075 3.38046e-07 Final line search alpha, max atom move = 1 3.38046e-07 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97097 | 0.97097 | 0.97097 | 0.0 | 89.69 Neigh | 0.010003 | 0.010003 | 0.010003 | 0.0 | 0.92 Comm | 0.024502 | 0.024502 | 0.024502 | 0.0 | 2.26 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.06 Other | | 0.07625 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 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 : 644872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644872 -379.786 -379.786 15.255841 -435.97697 -63.357582 545.10208 -379.786 0 644900 -379.78835 -379.78835 -5.8486314 -9.5336142 -6.2947868 -1.7174931 -379.78835 0 645000 -379.78846 -379.78846 3.4308846 2.4981751 4.3508548 3.4436238 -379.78846 0 645100 -379.78846 -379.78846 1.210866 1.3518249 1.0071888 1.2735844 -379.78846 0 645200 -379.78846 -379.78846 0.000250951 0.023302708 0.011505869 -0.034055724 -379.78846 0 645300 -379.78846 -379.78846 -9.4964509e-05 -0.00010240096 -0.00017688748 -5.6050841e-06 -379.78846 0 645400 -379.78846 -379.78846 -8.5839646e-09 1.1055346e-07 7.0463517e-08 -2.0676888e-07 -379.78846 0 645485 -379.78846 -379.78846 -3.1572957e-09 1.9398831e-11 -4.8579007e-09 -4.6333853e-09 -379.78846 0 Loop time of 1.07493 on 1 procs for 613 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 = -379.785998744 -379.788456835 -379.788456835 Force two-norm initial, final = 0.634129 6.72856e-12 Force max component initial, final = 0.476203 4.244e-12 Final line search alpha, max atom move = 1 4.244e-12 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93082 | 0.93082 | 0.93082 | 0.0 | 86.59 Neigh | 0.047487 | 0.047487 | 0.047487 | 0.0 | 4.42 Comm | 0.02595 | 0.02595 | 0.02595 | 0.0 | 2.41 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.06 Other | | 0.06988 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 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 : 645485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645485 -379.64782 -379.64782 85.067844 -331.38581 14.766471 571.82287 -379.64782 0 645500 -379.6504 -379.6504 -93.901703 187.59728 -193.92502 -275.37737 -379.6504 0 645600 -379.65082 -379.65082 -0.88298486 -3.1671724 -3.8771806 4.3953984 -379.65082 0 645700 -379.65082 -379.65082 2.5520767 3.4205628 2.7561999 1.4794675 -379.65082 0 645800 -379.65082 -379.65082 2.3566639 1.2661651 4.06119 1.7426365 -379.65082 0 645900 -379.65082 -379.65082 -0.002417065 0.0038015122 -0.025309944 0.014257237 -379.65082 0 646000 -379.65082 -379.65082 -0.0305815 -0.046557821 -0.020110239 -0.02507644 -379.65082 0 646100 -379.65082 -379.65082 0.00023647288 -0.0035454509 -0.00038305548 0.0046379251 -379.65082 0 646200 -379.65082 -379.65082 0.00047248191 0.00058579081 0.00040684375 0.00042481116 -379.65082 0 646300 -379.65082 -379.65082 -7.0036414e-09 1.9283248e-06 -3.4655642e-07 -1.6027793e-06 -379.65082 0 646400 -379.65082 -379.65082 -1.2962525e-09 -1.1308316e-08 1.0819134e-08 -3.3995758e-09 -379.65082 0 646406 -379.65082 -379.65082 -8.3944493e-10 -5.7030104e-10 -1.4509765e-09 -4.9705723e-10 -379.65082 0 Loop time of 1.53451 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 = -379.647816896 -379.650818662 -379.650818662 Force two-norm initial, final = 0.604598 1.90906e-12 Force max component initial, final = 0.499604 1.26785e-12 Final line search alpha, max atom move = 1 1.26785e-12 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.356 | 1.356 | 1.356 | 0.0 | 88.37 Neigh | 0.042146 | 0.042146 | 0.042146 | 0.0 | 2.75 Comm | 0.035848 | 0.035848 | 0.035848 | 0.0 | 2.34 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.01 Modify | 0.00089765 | 0.00089765 | 0.00089765 | 0.0 | 0.06 Other | | 0.09935 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 646406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646406 -379.52271 -379.52271 160.93841 -202.19378 88.309521 596.69948 -379.52271 0 646500 -379.52605 -379.52605 -26.310105 -17.02814 -27.281115 -34.62106 -379.52605 0 646600 -379.52606 -379.52606 -0.21448819 -0.17653258 0.7821844 -1.2491164 -379.52606 0 646700 -379.52606 -379.52606 -0.11763441 -0.08711526 -0.21816092 -0.047627041 -379.52606 0 646800 -379.52606 -379.52606 -8.0137695e-05 -0.0012167649 0.00098929123 -1.2939392e-05 -379.52606 0 646900 -379.52606 -379.52606 6.8732758e-08 -1.8203018e-06 -1.8407177e-06 3.8672177e-06 -379.52606 0 647000 -379.52606 -379.52606 3.9427926e-08 6.1798474e-08 5.0938964e-08 5.5463394e-09 -379.52606 0 647052 -379.52606 -379.52606 -1.3680464e-09 1.2679496e-09 -3.6027045e-09 -1.7693842e-09 -379.52606 0 Loop time of 1.15751 on 1 procs for 646 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.522709312 -379.526061748 -379.526061748 Force two-norm initial, final = 0.584454 4.90841e-12 Force max component initial, final = 0.52145 3.149e-12 Final line search alpha, max atom move = 1 3.149e-12 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97568 | 0.97568 | 0.97568 | 0.0 | 84.29 Neigh | 0.07859 | 0.07859 | 0.07859 | 0.0 | 6.79 Comm | 0.029273 | 0.029273 | 0.029273 | 0.0 | 2.53 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 0.06 Other | | 0.07314 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 647052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647052 -379.41883 -379.41883 216.30097 -109.1599 147.11241 610.95041 -379.41883 0 647100 -379.422 -379.422 -139.82758 -135.98718 -106.9382 -176.55738 -379.422 0 647200 -379.42218 -379.42218 0.31587639 0.074530815 -1.2303312 2.1034295 -379.42218 0 647300 -379.42218 -379.42218 0.071091395 0.15450707 0.012823978 0.045943139 -379.42218 0 647400 -379.42218 -379.42218 0.00093730068 -0.011664397 -0.0062572305 0.020733529 -379.42218 0 647500 -379.42218 -379.42218 0.00080137184 0.0011352992 0.00055535687 0.00071345944 -379.42218 0 647600 -379.42218 -379.42218 -0.00073397979 -0.00098026885 -0.00083297117 -0.00038869935 -379.42218 0 647700 -379.42218 -379.42218 -0.00010041066 0.00031168859 -0.00013123808 -0.00048168249 -379.42218 0 647742 -379.42218 -379.42218 -8.8036257e-06 4.1732666e-05 6.4114028e-05 -0.00013225757 -379.42218 0 Loop time of 1.22051 on 1 procs for 690 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.418827642 -379.422184455 -379.422184455 Force two-norm initial, final = 0.582178 1.3586e-07 Force max component initial, final = 0.534074 1.15615e-07 Final line search alpha, max atom move = 1 1.15615e-07 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0491 | 1.0491 | 1.0491 | 0.0 | 85.96 Neigh | 0.060023 | 0.060023 | 0.060023 | 0.0 | 4.92 Comm | 0.03 | 0.03 | 0.03 | 0.0 | 2.46 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.00073051 | 0.00073051 | 0.00073051 | 0.0 | 0.06 Other | | 0.08042 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35871 ave 35871 max 35871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35871 Ave neighs/atom = 309.233 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647742 -379.34042 -379.34042 196.34186 -165.17295 182.99267 571.20587 -379.34042 0 647800 -379.34289 -379.34289 -51.142444 -13.892897 -54.009845 -85.52459 -379.34289 0 647900 -379.34306 -379.34306 -1.3545259 6.2464655 -19.755505 9.4454621 -379.34306 0 648000 -379.34306 -379.34306 1.4189349 0.023741779 -0.56900111 4.802064 -379.34306 0 648100 -379.34306 -379.34306 2.0250955 -1.5900772 3.1170109 4.5483529 -379.34306 0 648200 -379.34306 -379.34306 -0.033279308 -0.065247643 -0.51566176 0.48107147 -379.34306 0 648300 -379.34306 -379.34306 -0.014814058 -0.026642498 -0.019163261 0.0013635845 -379.34306 0 648400 -379.34306 -379.34306 -0.0086152149 0.046019724 -0.048585445 -0.023279924 -379.34306 0 648500 -379.34306 -379.34306 0.0022863293 -0.0051035061 -0.0030986713 0.015061165 -379.34306 0 648600 -379.34306 -379.34306 -3.8957843e-06 1.0802709e-06 -3.7327515e-06 -9.0348723e-06 -379.34306 0 648700 -379.34306 -379.34306 1.7528975e-08 2.1363104e-07 -2.4359075e-07 8.2546631e-08 -379.34306 0 648800 -379.34306 -379.34306 8.5417301e-09 1.9879975e-08 7.0751783e-10 5.0376976e-09 -379.34306 0 648900 -379.34306 -379.34306 -5.3779717e-09 -2.0673883e-09 -2.939112e-09 -1.1127415e-08 -379.34306 0 648903 -379.34306 -379.34306 1.8538237e-09 2.3280894e-09 1.8189305e-09 1.4144513e-09 -379.34306 0 Loop time of 2.06561 on 1 procs for 1161 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.340421301 -379.343062723 -379.343062723 Force two-norm initial, final = 0.560465 3.38542e-12 Force max component initial, final = 0.499533 2.0371e-12 Final line search alpha, max atom move = 1 2.0371e-12 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8011 | 1.8011 | 1.8011 | 0.0 | 87.20 Neigh | 0.073965 | 0.073965 | 0.073965 | 0.0 | 3.58 Comm | 0.049968 | 0.049968 | 0.049968 | 0.0 | 2.42 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.01 Modify | 0.0012822 | 0.0012822 | 0.0012822 | 0.0 | 0.06 Other | | 0.139 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 308.983 Neighbor list builds = 106 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 648903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648903 -379.28541 -379.28541 108.72887 -324.93528 186.44813 464.67376 -379.28541 0 649000 -379.2868 -379.2868 -13.331384 -23.650025 -11.022565 -5.3215634 -379.2868 0 649100 -379.28692 -379.28692 -0.52149495 5.9416082 -4.6942306 -2.8118624 -379.28692 0 649200 -379.28693 -379.28693 0.11459834 0.23994567 -0.0073102769 0.11115963 -379.28693 0 649300 -379.28693 -379.28693 -0.020392906 -0.095038138 -0.027406179 0.061265598 -379.28693 0 649400 -379.28693 -379.28693 -0.0048400164 0.0011471785 -0.025192854 0.0095256258 -379.28693 0 649500 -379.28693 -379.28693 -0.0015888053 -0.0024820977 -0.0010380216 -0.0012462966 -379.28693 0 649600 -379.28693 -379.28693 -8.6579471e-05 -2.0579558e-05 -8.9680974e-05 -0.00014947788 -379.28693 0 649700 -379.28693 -379.28693 -1.5914863e-08 -1.4481283e-08 -6.4699851e-09 -2.6793322e-08 -379.28693 0 649787 -379.28693 -379.28693 4.4537461e-09 4.9469986e-09 3.4852601e-09 4.9289797e-09 -379.28693 0 Loop time of 1.63089 on 1 procs for 884 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 = -379.285412254 -379.28692737 -379.28692737 Force two-norm initial, final = 0.52963 8.32074e-12 Force max component initial, final = 0.406527 4.33028e-12 Final line search alpha, max atom move = 1 4.33028e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3985 | 1.3985 | 1.3985 | 0.0 | 85.75 Neigh | 0.089945 | 0.089945 | 0.089945 | 0.0 | 5.52 Comm | 0.038721 | 0.038721 | 0.038721 | 0.0 | 2.37 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.00094151 | 0.00094151 | 0.00094151 | 0.0 | 0.06 Other | | 0.1025 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35814 ave 35814 max 35814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35814 Ave neighs/atom = 308.741 Neighbor list builds = 126 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 : 649787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649787 -379.2519 -379.2519 84.213451 -256.49263 147.2948 361.83818 -379.2519 0 649800 -379.25243 -379.25243 -22.467714 -16.866823 -41.231127 -9.305192 -379.25243 0 649900 -379.25268 -379.25268 -6.5057304 -12.893363 -6.7064699 0.082641423 -379.25268 0 650000 -379.25269 -379.25269 2.1854715 -1.696639 0.65403894 7.5990147 -379.25269 0 650100 -379.25269 -379.25269 -0.010706144 2.1447851 -0.22285024 -1.9540533 -379.25269 0 650200 -379.25269 -379.25269 -0.016041865 -0.034232829 -0.015962814 0.002070047 -379.25269 0 650300 -379.25269 -379.25269 -0.00073977796 -0.0015107452 0.0015795103 -0.002288099 -379.25269 0 650400 -379.25269 -379.25269 -2.6474037e-05 -3.1536616e-05 -2.481335e-05 -2.3072146e-05 -379.25269 0 650500 -379.25269 -379.25269 5.5751958e-08 1.782843e-07 5.1678567e-07 -5.2781409e-07 -379.25269 0 650600 -379.25269 -379.25269 -9.3766969e-08 -7.8903952e-08 1.9948517e-08 -2.2234547e-07 -379.25269 0 650700 -379.25269 -379.25269 -3.664491e-09 -1.1594387e-09 -4.8714587e-09 -4.9625758e-09 -379.25269 0 650731 -379.25269 -379.25269 -3.5609615e-10 -1.591993e-10 -8.5087913e-11 -8.2400125e-10 -379.25269 0 Loop time of 1.65761 on 1 procs for 944 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.251900201 -379.252693887 -379.252693887 Force two-norm initial, final = 0.412787 1.36947e-12 Force max component initial, final = 0.31665 7.21035e-13 Final line search alpha, max atom move = 1 7.21035e-13 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4584 | 1.4584 | 1.4584 | 0.0 | 87.99 Neigh | 0.049918 | 0.049918 | 0.049918 | 0.0 | 3.01 Comm | 0.038783 | 0.038783 | 0.038783 | 0.0 | 2.34 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.0010006 | 0.0010006 | 0.0010006 | 0.0 | 0.06 Other | | 0.1092 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35818 ave 35818 max 35818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35818 Ave neighs/atom = 308.776 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 : 650731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650731 -379.24141 -379.24141 73.113353 -56.801346 54.797888 221.34352 -379.24141 0 650800 -379.24162 -379.24162 3.5936962 -12.533952 43.535734 -20.220693 -379.24162 0 650900 -379.24166 -379.24166 -11.160608 -11.977751 -14.988658 -6.5154151 -379.24166 0 651000 -379.24166 -379.24166 -0.050308366 -0.025973919 -0.050416236 -0.074534942 -379.24166 0 651100 -379.24166 -379.24166 0.021635538 0.061753206 0.055868964 -0.052715555 -379.24166 0 651200 -379.24166 -379.24166 -8.7651763e-05 -0.00014027833 -8.1998254e-05 -4.0678709e-05 -379.24166 0 651300 -379.24166 -379.24166 5.775029e-06 1.710736e-06 1.217869e-05 3.4356614e-06 -379.24166 0 651384 -379.24166 -379.24166 7.7128354e-07 1.1770675e-06 2.0295014e-07 9.3383301e-07 -379.24166 0 Loop time of 1.18811 on 1 procs for 653 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.24140527 -379.241657963 -379.241657963 Force two-norm initial, final = 0.207638 1.33054e-09 Force max component initial, final = 0.193743 1.03049e-09 Final line search alpha, max atom move = 1 1.03049e-09 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.031 | 1.031 | 1.031 | 0.0 | 86.78 Neigh | 0.050142 | 0.050142 | 0.050142 | 0.0 | 4.22 Comm | 0.027893 | 0.027893 | 0.027893 | 0.0 | 2.35 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.06 Other | | 0.07818 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35798 ave 35798 max 35798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35798 Ave neighs/atom = 308.603 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 : 651384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651384 -379.25408 -379.25408 31.86264 141.76591 -65.446233 19.268246 -379.25408 0 651400 -379.25413 -379.25413 -31.039116 -44.353735 -26.0912 -22.672413 -379.25413 0 651500 -379.25415 -379.25415 -1.020959 -0.98543996 -1.6104843 -0.46695279 -379.25415 0 651600 -379.25415 -379.25415 0.25915811 0.043992261 0.25415655 0.47932553 -379.25415 0 651700 -379.25415 -379.25415 0.52782484 0.10092944 1.1512117 0.33133333 -379.25415 0 651800 -379.25415 -379.25415 -0.0015970746 -0.0061253404 -0.01651385 0.017847967 -379.25415 0 651854 -379.25415 -379.25415 -7.3479738e-06 -9.2997181e-06 -3.710197e-05 2.4357767e-05 -379.25415 0 Loop time of 0.847027 on 1 procs for 470 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.254084376 -379.254151225 -379.254151225 Force two-norm initial, final = 0.13898 1.43212e-07 Force max component initial, final = 0.124106 3.24827e-08 Final line search alpha, max atom move = 1 3.24827e-08 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76306 | 0.76306 | 0.76306 | 0.0 | 90.09 Neigh | 0.0066929 | 0.0066929 | 0.0066929 | 0.0 | 0.79 Comm | 0.018683 | 0.018683 | 0.018683 | 0.0 | 2.21 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.06 Other | | 0.05795 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35826 ave 35826 max 35826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35826 Ave neighs/atom = 308.845 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 651854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651854 -379.28867 -379.28867 -21.141366 286.01019 -138.96946 -210.46482 -379.28867 0 651900 -379.28909 -379.28909 -4.811834 -11.823106 -12.565623 9.9532271 -379.28909 0 652000 -379.28913 -379.28913 7.8310272 11.096019 12.279648 0.11741431 -379.28913 0 652100 -379.28914 -379.28914 -2.1312515 -5.5869802 -5.1035844 4.2968101 -379.28914 0 652200 -379.28914 -379.28914 0.43916685 0.050150918 0.076267481 1.1910822 -379.28914 0 652300 -379.28914 -379.28914 -0.020864929 -0.03187178 -0.0030909139 -0.027632092 -379.28914 0 652306 -379.28914 -379.28914 -0.014623623 -0.0013961455 -0.014127601 -0.028347123 -379.28914 0 Loop time of 0.926254 on 1 procs for 452 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.288673415 -379.289141483 -379.289141483 Force two-norm initial, final = 0.337392 3.79287e-05 Force max component initial, final = 0.250383 2.48177e-05 Final line search alpha, max atom move = 1 2.48177e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71891 | 0.71891 | 0.71891 | 0.0 | 77.62 Neigh | 0.12721 | 0.12721 | 0.12721 | 0.0 | 13.73 Comm | 0.02525 | 0.02525 | 0.02525 | 0.0 | 2.73 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 0.05 Other | | 0.05424 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 Neighbor list builds = 176 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 652306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652306 -379.3447 -379.3447 -114.36439 277.74191 -162.56615 -458.26892 -379.3447 0 652400 -379.34629 -379.34629 -1.5084269 -1.1240408 3.1434463 -6.5446863 -379.34629 0 652500 -379.34633 -379.34633 -1.6724271 -8.240933 -5.7592146 8.9828662 -379.34633 0 652600 -379.34633 -379.34633 -0.63226374 -2.4875892 3.081925 -2.4911271 -379.34633 0 652700 -379.34633 -379.34633 0.0054211443 -0.092217961 0.14272621 -0.034244819 -379.34633 0 652800 -379.34633 -379.34633 -0.057644879 -0.081121028 -0.0773665 -0.014447109 -379.34633 0 652900 -379.34633 -379.34633 -0.00038420327 0.00048154708 0.00043783084 -0.0020719877 -379.34633 0 653000 -379.34633 -379.34633 -0.0002039668 -0.00034890961 0.00010109674 -0.00036408754 -379.34633 0 653100 -379.34633 -379.34633 1.5202786e-06 4.8009458e-06 2.897086e-07 -5.2981868e-07 -379.34633 0 653200 -379.34633 -379.34633 -2.8370173e-10 -1.7014449e-09 -1.5360958e-08 1.6211298e-08 -379.34633 0 653215 -379.34633 -379.34633 -1.7116012e-09 5.1560037e-09 -1.121279e-08 9.2198277e-10 -379.34633 0 Loop time of 1.66436 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 = -379.344700497 -379.346330754 -379.346330754 Force two-norm initial, final = 0.498602 1.09895e-11 Force max component initial, final = 0.401135 9.81323e-12 Final line search alpha, max atom move = 1 9.81323e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4254 | 1.4254 | 1.4254 | 0.0 | 85.65 Neigh | 0.092922 | 0.092922 | 0.092922 | 0.0 | 5.58 Comm | 0.039673 | 0.039673 | 0.039673 | 0.0 | 2.38 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.00094628 | 0.00094628 | 0.00094628 | 0.0 | 0.06 Other | | 0.1052 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 Neighbor list builds = 132 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653215 -379.42611 -379.42611 -267.42638 66.945888 -154.36128 -714.86375 -379.42611 0 653300 -379.42982 -379.42982 -1.4213469 3.9326299 0.14105738 -8.3377279 -379.42982 0 653400 -379.42987 -379.42987 -0.04170759 -0.4125778 0.911548 -0.62409296 -379.42987 0 653500 -379.42988 -379.42988 2.4934606 1.9244845 4.0111025 1.5447948 -379.42988 0 653600 -379.42988 -379.42988 0.060668567 0.063815339 0.057274136 0.060916226 -379.42988 0 653700 -379.42988 -379.42988 0.00015805014 0.00011893291 0.00016666198 0.00018855553 -379.42988 0 653725 -379.42988 -379.42988 1.8306316e-05 -6.1329246e-06 0.00010110663 -4.0054755e-05 -379.42988 0 Loop time of 0.94663 on 1 procs for 510 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.426113606 -379.429875759 -379.429875759 Force two-norm initial, final = 0.659093 1.13689e-07 Force max component initial, final = 0.625558 8.84369e-08 Final line search alpha, max atom move = 1 8.84369e-08 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79274 | 0.79274 | 0.79274 | 0.0 | 83.74 Neigh | 0.070678 | 0.070678 | 0.070678 | 0.0 | 7.47 Comm | 0.024126 | 0.024126 | 0.024126 | 0.0 | 2.55 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.06 Other | | 0.05842 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 Neighbor list builds = 97 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 : 653725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653725 -379.53849 -379.53849 -320.55403 3.8647968 -122.03884 -843.48806 -379.53849 0 653800 -379.54343 -379.54343 54.788996 46.514151 65.320349 52.532489 -379.54343 0 653900 -379.54349 -379.54349 2.0695206 -0.067751793 2.1801406 4.0961729 -379.54349 0 654000 -379.5435 -379.5435 -0.19465163 0.38009999 -1.1559228 0.19186795 -379.5435 0 654100 -379.5435 -379.5435 -0.0039040386 -0.0092077005 -0.010580614 0.0080761991 -379.5435 0 654200 -379.5435 -379.5435 0.0023366492 0.0015132436 0.0036304635 0.0018662406 -379.5435 0 654300 -379.5435 -379.5435 2.4883957e-05 1.6696778e-05 2.5403976e-05 3.2551118e-05 -379.5435 0 654400 -379.5435 -379.5435 1.2048107e-06 1.3322889e-06 4.1336651e-07 1.8687766e-06 -379.5435 0 654500 -379.5435 -379.5435 -2.2704319e-08 -1.1174532e-07 -1.4175386e-09 4.5049906e-08 -379.5435 0 654555 -379.5435 -379.5435 1.2768286e-09 1.310188e-09 5.8588315e-10 1.9344146e-09 -379.5435 0 Loop time of 1.53909 on 1 procs for 830 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.538493886 -379.543496519 -379.543496519 Force two-norm initial, final = 0.76782 2.4913e-12 Force max component initial, final = 0.737745 1.69195e-12 Final line search alpha, max atom move = 1 1.69195e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3418 | 1.3418 | 1.3418 | 0.0 | 87.18 Neigh | 0.061531 | 0.061531 | 0.061531 | 0.0 | 4.00 Comm | 0.036527 | 0.036527 | 0.036527 | 0.0 | 2.37 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.00091839 | 0.00091839 | 0.00091839 | 0.0 | 0.06 Other | | 0.09812 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 Neighbor list builds = 87 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 654555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654555 -379.6779 -379.6779 -249.83296 138.16097 -66.652818 -821.00704 -379.6779 0 654600 -379.68223 -379.68223 -89.458453 -157.41673 -107.74331 -3.2153207 -379.68223 0 654700 -379.68244 -379.68244 0.36202403 -4.2136833 -5.8002895 11.100045 -379.68244 0 654800 -379.68246 -379.68246 11.174398 10.005076 14.41158 9.1065385 -379.68246 0 654900 -379.68247 -379.68247 0.389593 2.4125221 -4.0891363 2.8453933 -379.68247 0 655000 -379.68247 -379.68247 0.71915037 0.79296197 0.17305372 1.1914354 -379.68247 0 655100 -379.68247 -379.68247 0.72679048 0.62393894 0.55224242 1.0041901 -379.68247 0 655200 -379.68247 -379.68247 0.72184535 0.75856575 0.5348097 0.8721606 -379.68247 0 655300 -379.68247 -379.68247 -0.26469638 -0.33872342 0.3092375 -0.76460322 -379.68247 0 655372 -379.68247 -379.68247 0.025121772 0.043010422 0.0084843983 0.023870496 -379.68247 0 Loop time of 1.59394 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 = -379.677900312 -379.682467449 -379.682467449 Force two-norm initial, final = 0.75588 4.3885e-05 Force max component initial, final = 0.717707 3.75785e-05 Final line search alpha, max atom move = 1 3.75785e-05 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3305 | 1.3305 | 1.3305 | 0.0 | 83.47 Neigh | 0.12535 | 0.12535 | 0.12535 | 0.0 | 7.86 Comm | 0.039071 | 0.039071 | 0.039071 | 0.0 | 2.45 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00089407 | 0.00089407 | 0.00089407 | 0.0 | 0.06 Other | | 0.09797 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 Neighbor list builds = 170 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 655372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655372 -379.83245 -379.83245 -128.15926 329.77356 5.4370657 -719.68841 -379.83245 0 655400 -379.83569 -379.83569 22.737204 49.872145 -23.48931 41.828775 -379.83569 0 655500 -379.83592 -379.83592 24.445284 31.994321 36.959584 4.3819453 -379.83592 0 655600 -379.83595 -379.83595 5.0329971 2.045497 15.007137 -1.9536423 -379.83595 0 655700 -379.83595 -379.83595 2.4801487 2.3811946 2.5830028 2.4762487 -379.83595 0 655800 -379.83595 -379.83595 0.46690872 -0.30617177 1.8750393 -0.16814142 -379.83595 0 655900 -379.83595 -379.83595 -0.047777798 -0.10240828 -0.17982753 0.13890241 -379.83595 0 656000 -379.83595 -379.83595 -0.018329083 0.056917879 -0.16118952 0.049284389 -379.83595 0 656100 -379.83595 -379.83595 -0.060362583 -0.19167562 0.078050153 -0.067462284 -379.83595 0 656200 -379.83595 -379.83595 -0.034054632 0.041052084 -0.037664773 -0.10555121 -379.83595 0 656300 -379.83595 -379.83595 -0.004882919 -0.0028955266 -0.016839133 0.0050859029 -379.83595 0 656400 -379.83595 -379.83595 -0.018108942 -0.022785055 -0.013278165 -0.018263607 -379.83595 0 656463 -379.83595 -379.83595 0.00022764728 -0.00023447324 -0.00024832443 0.0011657395 -379.83595 0 Loop time of 2.06159 on 1 procs for 1091 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.832453888 -379.835949402 -379.835949402 Force two-norm initial, final = 0.716765 3.01892e-06 Force max component initial, final = 0.628899 1.01888e-06 Final line search alpha, max atom move = 1 1.01888e-06 Iterations, force evaluations = 1091 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7386 | 1.7386 | 1.7386 | 0.0 | 84.33 Neigh | 0.14299 | 0.14299 | 0.14299 | 0.0 | 6.94 Comm | 0.050066 | 0.050066 | 0.050066 | 0.0 | 2.43 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.01 Modify | 0.0011463 | 0.0011463 | 0.0011463 | 0.0 | 0.06 Other | | 0.1285 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 Neighbor list builds = 186 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 : 656463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656463 -379.98909 -379.98909 -16.110588 477.22898 80.97712 -606.53787 -379.98909 0 656500 -379.99142 -379.99142 118.962 35.201639 156.4321 165.25227 -379.99142 0 656600 -379.99155 -379.99155 3.8424009 -6.707237 9.688219 8.5462206 -379.99155 0 656700 -379.99156 -379.99156 2.0523786 1.9943805 1.8102235 2.3525319 -379.99156 0 656800 -379.99156 -379.99156 0.21505115 0.18696367 0.15941982 0.29876996 -379.99156 0 656900 -379.99156 -379.99156 -0.00051447423 -0.010352363 0.0045840835 0.0042248573 -379.99156 0 657000 -379.99156 -379.99156 -4.0856362e-05 -0.0001090638 9.3715486e-05 -0.00010722077 -379.99156 0 657100 -379.99156 -379.99156 1.8304148e-07 6.3404696e-07 -6.4503771e-07 5.6011519e-07 -379.99156 0 657135 -379.99156 -379.99156 2.2662129e-07 1.7103832e-07 3.326512e-07 1.7617436e-07 -379.99156 0 Loop time of 1.26022 on 1 procs for 672 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.989091391 -379.991557487 -379.991557487 Force two-norm initial, final = 0.698154 4.35422e-10 Force max component initial, final = 0.529916 2.9063e-10 Final line search alpha, max atom move = 1 2.9063e-10 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0913 | 1.0913 | 1.0913 | 0.0 | 86.60 Neigh | 0.058161 | 0.058161 | 0.058161 | 0.0 | 4.62 Comm | 0.02955 | 0.02955 | 0.02955 | 0.0 | 2.34 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.01 Modify | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 0.06 Other | | 0.08028 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 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 : 657135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657135 -380.13731 -380.13731 20.633445 475.1781 131.58692 -544.86469 -380.13731 0 657200 -380.13902 -380.13902 -5.4655267 -12.682911 -9.7009613 5.9872926 -380.13902 0 657300 -380.13905 -380.13905 6.0396319 15.247455 5.1337347 -2.2622938 -380.13905 0 657400 -380.13906 -380.13906 -0.18631864 -0.25196013 -0.1387461 -0.16824969 -380.13906 0 657500 -380.13906 -380.13906 0.0078438 0.0048703236 0.013160931 0.0055001454 -380.13906 0 657600 -380.13906 -380.13906 -0.001408212 -0.0035201378 -0.0018539166 0.0011494184 -380.13906 0 657700 -380.13906 -380.13906 -1.0331073e-05 -1.6802597e-05 -1.3311649e-05 -8.7897386e-07 -380.13906 0 657800 -380.13906 -380.13906 -3.230224e-08 9.832227e-08 3.1795118e-08 -2.2702411e-07 -380.13906 0 657900 -380.13906 -380.13906 -3.1710765e-08 -3.1886041e-08 -3.4313263e-08 -2.8932991e-08 -380.13906 0 657929 -380.13906 -380.13906 -2.356032e-09 -4.5758014e-09 3.606814e-09 -6.0991086e-09 -380.13906 0 Loop time of 1.49023 on 1 procs for 794 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.137306394 -380.139060759 -380.139060759 Force two-norm initial, final = 0.657457 1.61859e-11 Force max component initial, final = 0.476002 5.32988e-12 Final line search alpha, max atom move = 1 5.32988e-12 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2882 | 1.2882 | 1.2882 | 0.0 | 86.44 Neigh | 0.070077 | 0.070077 | 0.070077 | 0.0 | 4.70 Comm | 0.035346 | 0.035346 | 0.035346 | 0.0 | 2.37 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.00086546 | 0.00086546 | 0.00086546 | 0.0 | 0.06 Other | | 0.09558 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 Neighbor list builds = 96 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 657929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657929 -380.27114 -380.27114 -28.388755 316.38779 154.98506 -556.53912 -380.27114 0 658000 -380.27248 -380.27248 -1.8406248 -4.5995545 -6.1437243 5.2214044 -380.27248 0 658100 -380.2725 -380.2725 2.2885024 2.8421994 2.1508601 1.8724476 -380.2725 0 658200 -380.2725 -380.2725 -0.88646609 -2.5664669 -2.5310552 2.4381238 -380.2725 0 658300 -380.2725 -380.2725 -0.0072518493 -0.27848206 0.0091193014 0.24760721 -380.2725 0 658400 -380.2725 -380.2725 -0.014773922 -0.031212823 0.036013126 -0.049122068 -380.2725 0 658500 -380.2725 -380.2725 -0.0070590599 0.011409722 -0.038760506 0.0061736044 -380.2725 0 658595 -380.2725 -380.2725 0.02627899 0.022027533 0.025784087 0.031025351 -380.2725 0 Loop time of 1.21646 on 1 procs for 666 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.271138045 -380.272504986 -380.272504986 Force two-norm initial, final = 0.587522 4.29665e-05 Force max component initial, final = 0.486194 2.71114e-05 Final line search alpha, max atom move = 1 2.71114e-05 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0737 | 1.0737 | 1.0737 | 0.0 | 88.27 Neigh | 0.035661 | 0.035661 | 0.035661 | 0.0 | 2.93 Comm | 0.02747 | 0.02747 | 0.02747 | 0.0 | 2.26 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00069666 | 0.00069666 | 0.00069666 | 0.0 | 0.06 Other | | 0.07878 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35954 ave 35954 max 35954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35954 Ave neighs/atom = 309.948 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 : 658595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658595 -380.38709 -380.38709 -71.462285 158.09786 199.33142 -571.81613 -380.38709 0 658600 -380.38783 -380.38783 -77.776796 -78.436325 -80.086529 -74.807534 -380.38783 0 658700 -380.38823 -380.38823 -9.3800799 -36.207827 1.3471713 6.7204156 -380.38823 0 658800 -380.38824 -380.38824 -3.1639509 -3.3806372 -3.3523711 -2.7588444 -380.38824 0 658900 -380.38824 -380.38824 1.4030289 3.1924486 1.5954705 -0.57883225 -380.38824 0 659000 -380.38824 -380.38824 -0.033111228 -0.47306057 0.026221653 0.34750523 -380.38824 0 659100 -380.38824 -380.38824 0.0071414293 -0.047477335 0.012179286 0.056722337 -380.38824 0 659200 -380.38824 -380.38824 -4.6345317e-05 0.0003711345 -0.0010476314 0.00053746097 -380.38824 0 659300 -380.38824 -380.38824 -8.4324619e-08 -4.4254274e-08 -2.4555478e-07 3.6835191e-08 -380.38824 0 659400 -380.38824 -380.38824 5.5201512e-08 9.9418673e-08 7.5779723e-08 -9.5938595e-09 -380.38824 0 659500 -380.38824 -380.38824 1.3296187e-09 4.1014802e-09 1.0157007e-08 -1.0269631e-08 -380.38824 0 659502 -380.38824 -380.38824 -1.0548925e-11 -2.2305418e-09 2.1701793e-09 2.8715738e-11 -380.38824 0 Loop time of 1.70283 on 1 procs for 907 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.38708626 -380.388242627 -380.388242627 Force two-norm initial, final = 0.555729 3.71777e-12 Force max component initial, final = 0.49952 1.94812e-12 Final line search alpha, max atom move = 1 1.94812e-12 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4663 | 1.4663 | 1.4663 | 0.0 | 86.11 Neigh | 0.086721 | 0.086721 | 0.086721 | 0.0 | 5.09 Comm | 0.039943 | 0.039943 | 0.039943 | 0.0 | 2.35 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.01 Modify | 0.00094104 | 0.00094104 | 0.00094104 | 0.0 | 0.06 Other | | 0.1087 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 Neighbor list builds = 109 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 : 659502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659502 -380.48195 -380.48195 -89.677038 10.116048 255.41236 -534.55952 -380.48195 0 659600 -380.48291 -380.48291 -0.75667764 -4.3513777 -15.46668 17.548025 -380.48291 0 659700 -380.48291 -380.48291 -5.1996756 -5.7420736 -4.237221 -5.6197321 -380.48291 0 659800 -380.48291 -380.48291 0.011238363 0.010038438 0.011913607 0.011763043 -380.48291 0 659856 -380.48291 -380.48291 0.018260028 0.019045119 0.021974421 0.013760543 -380.48291 0 Loop time of 0.718542 on 1 procs for 354 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 = -380.481948529 -380.482912415 -380.482912415 Force two-norm initial, final = 0.524627 2.81896e-05 Force max component initial, final = 0.466943 1.91897e-05 Final line search alpha, max atom move = 1 1.91897e-05 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57191 | 0.57191 | 0.57191 | 0.0 | 79.59 Neigh | 0.084785 | 0.084785 | 0.084785 | 0.0 | 11.80 Comm | 0.018796 | 0.018796 | 0.018796 | 0.0 | 2.62 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.01 Modify | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 0.05 Other | | 0.0426 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36002 ave 36002 max 36002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36002 Ave neighs/atom = 310.362 Neighbor list builds = 110 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 : 659856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659856 -380.55293 -380.55293 -96.086044 -136.76635 300.35439 -451.84617 -380.55293 0 659900 -380.55361 -380.55361 -8.8965161 -2.6268757 -13.619746 -10.442927 -380.55361 0 660000 -380.55365 -380.55365 -0.9078645 0.24961081 -1.5732569 -1.3999474 -380.55365 0 660100 -380.55365 -380.55365 -0.81649159 -0.63568499 -1.5649696 -0.24882015 -380.55365 0 660200 -380.55365 -380.55365 -0.20948916 -0.33745826 0.17009949 -0.46110871 -380.55365 0 660300 -380.55365 -380.55365 -0.14275491 0.3441618 -0.17041621 -0.60201032 -380.55365 0 660400 -380.55365 -380.55365 0.0070144548 0.00075362825 -0.0075206643 0.027810401 -380.55365 0 660500 -380.55365 -380.55365 0.0019267082 0.0014640506 -0.0031053124 0.0074213863 -380.55365 0 660600 -380.55365 -380.55365 0.00063448164 0.0010085207 0.00029269543 0.00060222878 -380.55365 0 660700 -380.55365 -380.55365 3.8059258e-08 2.8576999e-07 -2.0137292e-07 2.9780698e-08 -380.55365 0 660742 -380.55365 -380.55365 1.7633422e-08 4.8889097e-09 2.0993035e-08 2.7018323e-08 -380.55365 0 Loop time of 1.64042 on 1 procs for 886 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.552927647 -380.553653835 -380.553653835 Force two-norm initial, final = 0.494074 3.31065e-11 Force max component initial, final = 0.394661 2.36031e-11 Final line search alpha, max atom move = 1 2.36031e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4345 | 1.4345 | 1.4345 | 0.0 | 87.45 Neigh | 0.061404 | 0.061404 | 0.061404 | 0.0 | 3.74 Comm | 0.037103 | 0.037103 | 0.037103 | 0.0 | 2.26 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.01 Modify | 0.00093198 | 0.00093198 | 0.00093198 | 0.0 | 0.06 Other | | 0.1062 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36030 ave 36030 max 36030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36030 Ave neighs/atom = 310.603 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 660742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660742 -380.59861 -380.59861 -112.04507 -298.19175 304.10008 -342.04354 -380.59861 0 660800 -380.59907 -380.59907 11.405067 -0.73509258 23.132392 11.817901 -380.59907 0 660900 -380.59909 -380.59909 1.5423008 1.2932311 2.2072108 1.1264605 -380.59909 0 661000 -380.59909 -380.59909 -0.29410551 -0.23986733 -0.17279439 -0.46965483 -380.59909 0 661100 -380.59909 -380.59909 0.0082383532 -0.013960239 0.010104653 0.028570646 -380.59909 0 661148 -380.59909 -380.59909 -0.0013954913 -0.0013671218 -0.0022033804 -0.00061597168 -380.59909 0 Loop time of 0.765053 on 1 procs for 406 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.598608343 -380.599093835 -380.599093835 Force two-norm initial, final = 0.480752 6.02467e-06 Force max component initial, final = 0.29873 1.92366e-06 Final line search alpha, max atom move = 1 1.92366e-06 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65082 | 0.65082 | 0.65082 | 0.0 | 85.07 Neigh | 0.048554 | 0.048554 | 0.048554 | 0.0 | 6.35 Comm | 0.018215 | 0.018215 | 0.018215 | 0.0 | 2.38 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.06 Other | | 0.04693 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36050 ave 36050 max 36050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36050 Ave neighs/atom = 310.776 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 : 661148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661148 -380.61963 -380.61963 -144.61082 -459.52846 251.99496 -226.29897 -380.61963 0 661200 -380.61994 -380.61994 -23.953723 -17.448501 -32.494146 -21.918522 -380.61994 0 661300 -380.61994 -380.61994 -0.66758329 -1.1114589 -2.0936186 1.2023276 -380.61994 0 661400 -380.61994 -380.61994 1.396841 1.5438601 1.7958543 0.8508085 -380.61994 0 661500 -380.61994 -380.61994 0.0077740871 -0.014824429 -0.0091675569 0.047314247 -380.61994 0 661600 -380.61994 -380.61994 -0.011723819 -0.011146475 -0.011645454 -0.012379529 -380.61994 0 661700 -380.61994 -380.61994 0.00028862753 0.00031709668 0.00039263361 0.00015615232 -380.61994 0 661800 -380.61994 -380.61994 -5.1008106e-08 -7.5542564e-08 -4.1874954e-07 3.4126779e-07 -380.61994 0 661854 -380.61994 -380.61994 -2.7193642e-07 -2.7945085e-07 -2.4566774e-07 -2.9069066e-07 -380.61994 0 Loop time of 1.26641 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.619628147 -380.619943722 -380.619943722 Force two-norm initial, final = 0.500919 4.69125e-10 Force max component initial, final = 0.4013 2.53851e-10 Final line search alpha, max atom move = 1 2.53851e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1282 | 1.1282 | 1.1282 | 0.0 | 89.09 Neigh | 0.025113 | 0.025113 | 0.025113 | 0.0 | 1.98 Comm | 0.028336 | 0.028336 | 0.028336 | 0.0 | 2.24 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.01 Modify | 0.00074935 | 0.00074935 | 0.00074935 | 0.0 | 0.06 Other | | 0.08383 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36070 ave 36070 max 36070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36070 Ave neighs/atom = 310.948 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 : 661854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661854 -380.61733 -380.61733 -128.75967 -514.97663 218.74935 -90.05175 -380.61733 0 661900 -380.61751 -380.61751 -0.058656372 0.8068508 0.92836181 -1.9111817 -380.61751 0 662000 -380.61751 -380.61751 -2.9994626 -2.3641594 -6.321225 -0.31300332 -380.61751 0 662100 -380.61751 -380.61751 0.10088685 0.34856735 0.2324681 -0.27837492 -380.61751 0 662200 -380.61751 -380.61751 -0.99140737 -2.202174 -0.52283444 -0.24921367 -380.61751 0 662300 -380.61751 -380.61751 0.33220562 0.19022409 0.52548708 0.2809057 -380.61751 0 662400 -380.61751 -380.61751 -0.0033470032 -0.0028586344 -0.0041742054 -0.0030081696 -380.61751 0 662500 -380.61751 -380.61751 -6.1816868e-05 -3.1108045e-05 -0.00012443511 -2.9907447e-05 -380.61751 0 662600 -380.61751 -380.61751 -3.3064774e-09 1.018147e-07 2.1702767e-07 -3.2876181e-07 -380.61751 0 662656 -380.61751 -380.61751 1.5286089e-08 -8.6886211e-09 2.412755e-08 3.0419339e-08 -380.61751 0 Loop time of 1.39668 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 = -380.61733441 -380.617513858 -380.617513858 Force two-norm initial, final = 0.49608 4.00054e-11 Force max component initial, final = 0.449672 2.65596e-11 Final line search alpha, max atom move = 1 2.65596e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2582 | 1.2582 | 1.2582 | 0.0 | 90.09 Neigh | 0.015405 | 0.015405 | 0.015405 | 0.0 | 1.10 Comm | 0.030721 | 0.030721 | 0.030721 | 0.0 | 2.20 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.01 Modify | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 0.06 Other | | 0.09132 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36070 ave 36070 max 36070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36070 Ave neighs/atom = 310.948 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 : 662656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662656 -380.59222 -380.59222 -46.786706 -441.30441 230.85404 70.090253 -380.59222 0 662700 -380.59233 -380.59233 -2.6711255 -2.5787602 -2.8729245 -2.5616917 -380.59233 0 662800 -380.59233 -380.59233 -1.6895373 -0.42656643 -1.9962006 -2.6458449 -380.59233 0 662900 -380.59233 -380.59233 1.2309666 1.3318361 1.0868586 1.2742051 -380.59233 0 663000 -380.59233 -380.59233 0.55222327 1.2611617 0.0059948669 0.38951327 -380.59233 0 663100 -380.59233 -380.59233 0.10635276 0.34788296 -0.24286636 0.21404169 -380.59233 0 663200 -380.59233 -380.59233 8.2370035e-05 7.0840042e-05 0.0015733393 -0.0013970692 -380.59233 0 663300 -380.59233 -380.59233 -4.4598974e-06 -8.8539753e-05 -6.8898549e-06 8.2049916e-05 -380.59233 0 663400 -380.59233 -380.59233 2.1105145e-07 1.8930022e-06 -3.0372499e-06 1.777402e-06 -380.59233 0 663479 -380.59233 -380.59233 -1.1150801e-09 -2.9839032e-09 -1.2366721e-09 8.7533479e-10 -380.59233 0 Loop time of 1.47499 on 1 procs for 823 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.592218997 -380.592327886 -380.592327886 Force two-norm initial, final = 0.439495 5.27958e-12 Force max component initial, final = 0.385307 2.60599e-12 Final line search alpha, max atom move = 1 2.60599e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3301 | 1.3301 | 1.3301 | 0.0 | 90.18 Neigh | 0.012017 | 0.012017 | 0.012017 | 0.0 | 0.81 Comm | 0.03262 | 0.03262 | 0.03262 | 0.0 | 2.21 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00087547 | 0.00087547 | 0.00087547 | 0.0 | 0.06 Other | | 0.09919 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 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 : 663479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663479 -380.54549 -380.54549 71.30413 -296.31504 259.16356 251.06387 -380.54549 0 663500 -380.54565 -380.54565 16.230738 16.12267 17.955276 14.614269 -380.54565 0 663600 -380.54567 -380.54567 -0.55055702 -0.63915679 -0.030643786 -0.98187047 -380.54567 0 663700 -380.54567 -380.54567 -0.54597735 -0.96255208 -0.02119152 -0.65418845 -380.54567 0 663800 -380.54567 -380.54567 -0.30536279 -0.0095368024 -0.68781697 -0.21873458 -380.54567 0 663900 -380.54567 -380.54567 -0.089663983 -0.027358256 -0.035629579 -0.20600411 -380.54567 0 664000 -380.54567 -380.54567 -4.6763944e-05 -0.00019407044 0.0015021093 -0.0014483307 -380.54567 0 664100 -380.54567 -380.54567 -0.0019158956 0.0010038655 -0.0033426382 -0.0034089142 -380.54567 0 664200 -380.54567 -380.54567 -1.2049761e-08 -5.530552e-06 1.2793458e-06 4.215057e-06 -380.54567 0 664300 -380.54567 -380.54567 1.1846483e-09 2.9762829e-08 1.5558534e-08 -4.1767418e-08 -380.54567 0 664305 -380.54567 -380.54567 2.0244176e-08 2.3555897e-08 1.6055257e-08 2.1121374e-08 -380.54567 0 Loop time of 1.55315 on 1 procs for 826 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.545485667 -380.545674669 -380.545674669 Force two-norm initial, final = 0.408875 4.13365e-11 Force max component initial, final = 0.258707 2.05722e-11 Final line search alpha, max atom move = 1 2.05722e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3734 | 1.3734 | 1.3734 | 0.0 | 88.43 Neigh | 0.039897 | 0.039897 | 0.039897 | 0.0 | 2.57 Comm | 0.034961 | 0.034961 | 0.034961 | 0.0 | 2.25 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.00090075 | 0.00090075 | 0.00090075 | 0.0 | 0.06 Other | | 0.1037 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36022 ave 36022 max 36022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36022 Ave neighs/atom = 310.534 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 : 664305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664305 -380.48155 -380.48155 182.5327 -173.64447 270.30532 450.93725 -380.48155 0 664400 -380.48213 -380.48213 0.092822686 -1.6386179 3.8746632 -1.9575772 -380.48213 0 664500 -380.48213 -380.48213 0.62604175 1.4311166 0.29153824 0.15547036 -380.48213 0 664600 -380.48213 -380.48213 -2.0845203 -1.5838035 -3.0263128 -1.6434447 -380.48213 0 664700 -380.48213 -380.48213 -0.0024357733 -0.0032682778 0.0058921801 -0.0099312222 -380.48213 0 664800 -380.48213 -380.48213 0.0045205116 0.0079507754 0.0041206626 0.0014900968 -380.48213 0 664900 -380.48213 -380.48213 -7.9550998e-06 -0.000104067 0.00019468704 -0.00011448534 -380.48213 0 665000 -380.48213 -380.48213 -2.0538518e-06 -9.8199217e-07 -2.3050208e-06 -2.8745424e-06 -380.48213 0 665100 -380.48213 -380.48213 3.1295519e-08 5.2785848e-08 2.0912466e-08 2.0188244e-08 -380.48213 0 665117 -380.48213 -380.48213 2.3599718e-09 2.4477384e-09 1.4141564e-10 4.4907612e-09 -380.48213 0 Loop time of 1.51381 on 1 procs for 812 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.481551274 -380.482131426 -380.482131426 Force two-norm initial, final = 0.489114 5.11605e-12 Force max component initial, final = 0.393722 3.92071e-12 Final line search alpha, max atom move = 1 3.92071e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3507 | 1.3507 | 1.3507 | 0.0 | 89.22 Neigh | 0.025047 | 0.025047 | 0.025047 | 0.0 | 1.65 Comm | 0.033685 | 0.033685 | 0.033685 | 0.0 | 2.23 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.01 Modify | 0.00089884 | 0.00089884 | 0.00089884 | 0.0 | 0.06 Other | | 0.1033 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36002 ave 36002 max 36002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36002 Ave neighs/atom = 310.362 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 : 665117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665117 -380.40862 -380.40862 228.46803 -165.67971 247.46279 603.62101 -380.40862 0 665200 -380.40981 -380.40981 -0.94110722 -2.9863792 0.27544187 -0.11238436 -380.40981 0 665300 -380.40981 -380.40981 -0.69980435 0.23898043 -0.031569252 -2.3068242 -380.40981 0 665400 -380.40981 -380.40981 -0.37496523 -0.15843868 -0.52545412 -0.4410029 -380.40981 0 665500 -380.40981 -380.40981 -0.47094634 -0.37482977 -0.088836698 -0.94917256 -380.40981 0 665600 -380.40981 -380.40981 -0.073079465 -0.16722792 -0.11370628 0.061695806 -380.40981 0 665700 -380.40981 -380.40981 -0.018062721 -0.013593908 -0.017344048 -0.023250207 -380.40981 0 665800 -380.40981 -380.40981 -0.0038483372 -0.011244978 0.0080866005 -0.008386634 -380.40981 0 665811 -380.40981 -380.40981 0.0082376777 0.02505878 -0.0080376994 0.0076919521 -380.40981 0 Loop time of 1.19385 on 1 procs for 694 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.408621498 -380.40980938 -380.40980938 Force two-norm initial, final = 0.598523 2.45396e-05 Force max component initial, final = 0.527094 2.1889e-05 Final line search alpha, max atom move = 1 2.1889e-05 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.06 | 1.06 | 1.06 | 0.0 | 88.79 Neigh | 0.029824 | 0.029824 | 0.029824 | 0.0 | 2.50 Comm | 0.026771 | 0.026771 | 0.026771 | 0.0 | 2.24 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.01 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.06 Other | | 0.07639 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35994 ave 35994 max 35994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35994 Ave neighs/atom = 310.293 Neighbor list builds = 46 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 : 665811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665811 -380.33636 -380.33636 216.14288 -198.32365 215.07222 631.68006 -380.33636 0 665900 -380.33778 -380.33778 6.5205935 17.556507 17.005187 -14.999913 -380.33778 0 666000 -380.33779 -380.33779 -0.053112455 -0.12791581 0.15988004 -0.19130159 -380.33779 0 666100 -380.33779 -380.33779 -0.52621697 -0.57031825 0.12856277 -1.1368954 -380.33779 0 666200 -380.33779 -380.33779 0.0080030209 0.0083023873 0.0086724918 0.0070341838 -380.33779 0 666257 -380.33779 -380.33779 -0.00017269707 -0.0016424399 -0.0044303944 0.0055547431 -380.33779 0 Loop time of 0.864365 on 1 procs for 446 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.336361429 -380.337789546 -380.337789546 Force two-norm initial, final = 0.620607 6.38014e-06 Force max component initial, final = 0.551679 4.85063e-06 Final line search alpha, max atom move = 1 4.85063e-06 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70531 | 0.70531 | 0.70531 | 0.0 | 81.60 Neigh | 0.084291 | 0.084291 | 0.084291 | 0.0 | 9.75 Comm | 0.021746 | 0.021746 | 0.021746 | 0.0 | 2.52 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.05 Other | | 0.05246 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35970 ave 35970 max 35970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35970 Ave neighs/atom = 310.086 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 : 666257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666257 -380.27228 -380.27228 116.31769 -336.67161 167.12168 518.50299 -380.27228 0 666300 -380.27327 -380.27327 3.5711511 4.3934027 8.3204265 -2.0003759 -380.27327 0 666400 -380.2733 -380.2733 -5.3365722 -5.9614775 -4.0951927 -5.9530464 -380.2733 0 666500 -380.2733 -380.2733 0.99008029 1.9990676 -1.5986539 2.5698272 -380.2733 0 666600 -380.27331 -380.27331 1.1712539 2.7749298 1.4301763 -0.6913444 -380.27331 0 666700 -380.27331 -380.27331 -0.064294818 -0.021620509 -0.21039721 0.039133263 -380.27331 0 666748 -380.27331 -380.27331 -0.075771945 -0.048511636 -0.16507604 -0.01372816 -380.27331 0 Loop time of 0.881604 on 1 procs for 491 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.272284216 -380.273305807 -380.273305807 Force two-norm initial, final = 0.568701 0.000152168 Force max component initial, final = 0.452904 0.000144195 Final line search alpha, max atom move = 1 0.000144195 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76964 | 0.76964 | 0.76964 | 0.0 | 87.30 Neigh | 0.036363 | 0.036363 | 0.036363 | 0.0 | 4.12 Comm | 0.020187 | 0.020187 | 0.020187 | 0.0 | 2.29 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.05 Other | | 0.05479 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35970 ave 35970 max 35970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35970 Ave neighs/atom = 310.086 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 : 666748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666748 -380.22074 -380.22074 17.390848 -396.45116 105.13804 343.48566 -380.22074 0 666800 -380.2212 -380.2212 -14.373633 -9.8730335 -20.897339 -12.350526 -380.2212 0 666900 -380.22122 -380.22122 1.1251758 0.045808699 2.0766605 1.2530581 -380.22122 0 667000 -380.22122 -380.22122 0.97168973 0.30692978 0.77466918 1.8334702 -380.22122 0 667100 -380.22122 -380.22122 0.10623582 0.062648216 0.45631785 -0.20025862 -380.22122 0 667200 -380.22122 -380.22122 -0.044774809 -0.040080151 -0.041771597 -0.05247268 -380.22122 0 667300 -380.22122 -380.22122 -0.027024114 0.019800546 -0.063178064 -0.037694823 -380.22122 0 667351 -380.22122 -380.22122 0.006138498 -0.0023565633 0.014376336 0.006395721 -380.22122 0 Loop time of 1.12219 on 1 procs for 603 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.220739359 -380.221221032 -380.221221032 Force two-norm initial, final = 0.47211 2.30729e-05 Force max component initial, final = 0.346325 1.2558e-05 Final line search alpha, max atom move = 1 1.2558e-05 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96576 | 0.96576 | 0.96576 | 0.0 | 86.06 Neigh | 0.055906 | 0.055906 | 0.055906 | 0.0 | 4.98 Comm | 0.026624 | 0.026624 | 0.026624 | 0.0 | 2.37 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.06 Other | | 0.07313 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5963 ave 5963 max 5963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 667351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667351 -380.18734 -380.18734 -22.897812 -267.40102 40.616284 158.0913 -380.18734 0 667400 -380.18746 -380.18746 8.6165189 -6.0836205 25.411861 6.5213162 -380.18746 0 667500 -380.18747 -380.18747 2.6311488 1.2244496 4.0460556 2.6229411 -380.18747 0 667600 -380.18747 -380.18747 -1.8039841 0.34594634 -2.4922466 -3.265652 -380.18747 0 667700 -380.18747 -380.18747 -0.036349569 0.58308865 -1.7423469 1.0502095 -380.18747 0 667800 -380.18747 -380.18747 -0.0035903681 -0.017073053 0.034429443 -0.028127495 -380.18747 0 667801 -380.18747 -380.18747 -0.010870919 -0.0018942753 -0.053777962 0.02305948 -380.18747 0 Loop time of 0.794568 on 1 procs for 450 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.187340887 -380.18746983 -380.18746983 Force two-norm initial, final = 0.275682 6.73185e-05 Force max component initial, final = 0.233596 4.69767e-05 Final line search alpha, max atom move = 1 4.69767e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70127 | 0.70127 | 0.70127 | 0.0 | 88.26 Neigh | 0.022359 | 0.022359 | 0.022359 | 0.0 | 2.81 Comm | 0.018189 | 0.018189 | 0.018189 | 0.0 | 2.29 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.06 Other | | 0.05215 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 667801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667801 -380.17677 -380.17677 -40.118237 -66.006946 -24.964533 -29.383231 -380.17677 0 667900 -380.17679 -380.17679 0.66923535 0.39369975 0.15042828 1.463578 -380.17679 0 668000 -380.17679 -380.17679 0.029679495 0.099265003 0.16469572 -0.17492224 -380.17679 0 668067 -380.17679 -380.17679 -0.10492442 -0.14785893 -0.048308571 -0.11860574 -380.17679 0 Loop time of 0.478869 on 1 procs for 266 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.176771997 -380.176792369 -380.176792369 Force two-norm initial, final = 0.068034 0.000171468 Force max component initial, final = 0.0576617 0.000129166 Final line search alpha, max atom move = 1 0.000129166 Iterations, force evaluations = 266 532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43162 | 0.43162 | 0.43162 | 0.0 | 90.13 Neigh | 0.0037167 | 0.0037167 | 0.0037167 | 0.0 | 0.78 Comm | 0.01063 | 0.01063 | 0.01063 | 0.0 | 2.22 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.06 Other | | 0.03257 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 668067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668067 -380.1901 -380.1901 -50.574797 136.64605 -87.813621 -200.55682 -380.1901 0 668100 -380.19026 -380.19026 25.519416 20.956467 15.698897 39.902885 -380.19026 0 668200 -380.19028 -380.19028 -3.6978457 -5.333423 -3.0152438 -2.7448703 -380.19028 0 668300 -380.19028 -380.19028 -0.5349836 -0.50799665 -0.4296889 -0.66726525 -380.19028 0 668400 -380.19028 -380.19028 -0.36443828 -0.57557263 -0.28809875 -0.22964345 -380.19028 0 668500 -380.19028 -380.19028 0.14749001 0.14656128 0.16219636 0.13371239 -380.19028 0 668600 -380.19028 -380.19028 -0.0011099489 0.0049351175 0.0040701993 -0.012335164 -380.19028 0 668700 -380.19028 -380.19028 0.00084087425 -0.0011104945 -0.0029404362 0.0065735535 -380.19028 0 668800 -380.19028 -380.19028 0.00019754701 0.00021300096 -3.2279667e-07 0.00037996288 -380.19028 0 668900 -380.19028 -380.19028 -3.6168531e-11 1.4780376e-09 4.5651467e-08 -4.7238011e-08 -380.19028 0 669000 -380.19028 -380.19028 -8.0971964e-09 -1.5004306e-08 -1.1938728e-09 -8.0934099e-09 -380.19028 0 669050 -380.19028 -380.19028 -7.3162384e-09 1.629674e-09 -1.9791744e-08 -3.7866455e-09 -380.19028 0 Loop time of 1.68812 on 1 procs for 983 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.190098416 -380.190278123 -380.190278123 Force two-norm initial, final = 0.229159 1.82488e-11 Force max component initial, final = 0.175195 1.72886e-11 Final line search alpha, max atom move = 1 1.72886e-11 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5156 | 1.5156 | 1.5156 | 0.0 | 89.78 Neigh | 0.021543 | 0.021543 | 0.021543 | 0.0 | 1.28 Comm | 0.038322 | 0.038322 | 0.038322 | 0.0 | 2.27 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.00098324 | 0.00098324 | 0.00098324 | 0.0 | 0.06 Other | | 0.1114 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 669050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669050 -380.22482 -380.22482 -82.424962 260.56642 -148.5797 -359.2616 -380.22482 0 669100 -380.22535 -380.22535 20.401541 38.187335 16.377796 6.6394931 -380.22535 0 669200 -380.22538 -380.22538 -0.4825992 -0.68949215 0.7463134 -1.5046188 -380.22538 0 669300 -380.22538 -380.22538 -1.0480737 -0.41149997 -0.76300493 -1.9697161 -380.22538 0 669400 -380.22538 -380.22538 -2.2360665 -3.7619209 -2.414357 -0.5319218 -380.22538 0 669500 -380.22538 -380.22538 0.23480092 0.33374563 0.81343271 -0.44277558 -380.22538 0 669600 -380.22538 -380.22538 -0.57704404 -0.69011092 -0.50245218 -0.53856901 -380.22538 0 669700 -380.22538 -380.22538 0.44063144 0.35376215 0.3668549 0.60127729 -380.22538 0 669800 -380.22538 -380.22538 -0.27295063 -0.35610824 -0.21623506 -0.24650858 -380.22538 0 669900 -380.22538 -380.22538 -0.040399852 -0.050698926 -0.019789595 -0.050711035 -380.22538 0 670000 -380.22538 -380.22538 -0.00070786918 -0.00099928858 -0.00069756365 -0.0004267553 -380.22538 0 670100 -380.22538 -380.22538 -1.1658148e-05 1.1919719e-05 -4.9964925e-05 3.070761e-06 -380.22538 0 670200 -380.22538 -380.22538 9.9776394e-10 2.001539e-08 2.6636416e-08 -4.3658514e-08 -380.22538 0 670300 -380.22538 -380.22538 -2.9891852e-08 -5.1530972e-08 -1.6481248e-08 -2.1663336e-08 -380.22538 0 670303 -380.22538 -380.22538 3.7778038e-08 2.9431174e-08 2.3568916e-08 6.0334023e-08 -380.22538 0 Loop time of 2.22996 on 1 procs for 1253 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.224815677 -380.225383923 -380.225383923 Force two-norm initial, final = 0.415305 6.44963e-11 Force max component initial, final = 0.313815 5.27075e-11 Final line search alpha, max atom move = 1 5.27075e-11 Iterations, force evaluations = 1253 2506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9767 | 1.9767 | 1.9767 | 0.0 | 88.64 Neigh | 0.053518 | 0.053518 | 0.053518 | 0.0 | 2.40 Comm | 0.050627 | 0.050627 | 0.050627 | 0.0 | 2.27 Output | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.01 Modify | 0.0012848 | 0.0012848 | 0.0012848 | 0.0 | 0.06 Other | | 0.1476 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 670303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670303 -380.27723 -380.27723 -173.13331 202.00285 -207.59312 -513.80965 -380.27723 0 670400 -380.27838 -380.27838 -4.9171172 -7.7469828 -4.7079485 -2.2964203 -380.27838 0 670500 -380.27838 -380.27838 -0.4321267 0.69813218 -2.0066608 0.01214855 -380.27838 0 670600 -380.27838 -380.27838 -0.43386088 -0.8889827 -0.29450839 -0.11809155 -380.27838 0 670700 -380.27838 -380.27838 0.020753704 0.016034009 0.054692753 -0.0084656493 -380.27838 0 670800 -380.27838 -380.27838 0.0064097876 0.0044564418 0.015792432 -0.0010195106 -380.27838 0 670900 -380.27838 -380.27838 0.0013942789 0.0057774808 -0.0014674924 -0.00012715158 -380.27838 0 671000 -380.27838 -380.27838 8.6866767e-05 -0.0001527237 0.00045523089 -4.1906887e-05 -380.27838 0 671100 -380.27838 -380.27838 1.5254975e-06 2.7839163e-06 -5.103636e-07 2.3029398e-06 -380.27838 0 671161 -380.27838 -380.27838 1.4733053e-08 3.6548083e-09 2.2882676e-08 1.7661673e-08 -380.27838 0 Loop time of 1.45926 on 1 procs for 858 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.277229754 -380.278378555 -380.278378555 Force two-norm initial, final = 0.526108 2.5552e-11 Force max component initial, final = 0.448775 1.99841e-11 Final line search alpha, max atom move = 1 1.99841e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2863 | 1.2863 | 1.2863 | 0.0 | 88.14 Neigh | 0.043348 | 0.043348 | 0.043348 | 0.0 | 2.97 Comm | 0.033811 | 0.033811 | 0.033811 | 0.0 | 2.32 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.0008719 | 0.0008719 | 0.0008719 | 0.0 | 0.06 Other | | 0.09479 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 671161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671161 -380.34318 -380.34318 -224.27878 159.00074 -253.99363 -577.84345 -380.34318 0 671200 -380.34449 -380.34449 -4.4410764 -5.1022185 0.85779111 -9.078802 -380.34449 0 671300 -380.34456 -380.34456 -4.2426477 -6.1015143 -0.64029385 -5.9861351 -380.34456 0 671400 -380.34457 -380.34457 -4.0308824 -4.0807934 -1.6288777 -6.3829761 -380.34457 0 671500 -380.34457 -380.34457 0.96192007 0.68839494 0.041971048 2.1553942 -380.34457 0 671600 -380.34457 -380.34457 -0.12305053 -0.13288383 -0.14220359 -0.094064165 -380.34457 0 671676 -380.34457 -380.34457 -0.0014841377 -0.0014532417 -0.0030370276 3.7856215e-05 -380.34457 0 Loop time of 0.932269 on 1 procs for 515 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.343181341 -380.344566991 -380.344566991 Force two-norm initial, final = 0.580933 5.51274e-06 Force max component initial, final = 0.504623 2.65188e-06 Final line search alpha, max atom move = 1 2.65188e-06 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80769 | 0.80769 | 0.80769 | 0.0 | 86.64 Neigh | 0.040507 | 0.040507 | 0.040507 | 0.0 | 4.34 Comm | 0.021896 | 0.021896 | 0.021896 | 0.0 | 2.35 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.06 Other | | 0.06146 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 671676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671676 -380.41371 -380.41371 -193.16073 205.08731 -294.26561 -490.30389 -380.41371 0 671700 -380.41451 -380.41451 32.196457 41.951871 -16.676465 71.313965 -380.41451 0 671800 -380.41464 -380.41464 -0.57372494 -0.72378949 2.1117062 -3.1090915 -380.41464 0 671900 -380.41464 -380.41464 1.0953104 1.1462395 2.8906018 -0.75091 -380.41464 0 672000 -380.41464 -380.41464 -1.0447561 -1.3458544 -0.79849515 -0.98991877 -380.41464 0 672100 -380.41464 -380.41464 -0.26610523 -0.10059283 -0.36472532 -0.33299755 -380.41464 0 672200 -380.41464 -380.41464 -0.010180813 -0.030181498 -0.0037768079 0.0034158687 -380.41464 0 672238 -380.41464 -380.41464 -0.0055796489 -0.0058879322 -0.0030468621 -0.0078041525 -380.41464 0 Loop time of 1.03435 on 1 procs for 562 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.41371338 -380.414641647 -380.414641647 Force two-norm initial, final = 0.539523 1.04697e-05 Force max component initial, final = 0.428095 6.81446e-06 Final line search alpha, max atom move = 1 6.81446e-06 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89777 | 0.89777 | 0.89777 | 0.0 | 86.79 Neigh | 0.044023 | 0.044023 | 0.044023 | 0.0 | 4.26 Comm | 0.024254 | 0.024254 | 0.024254 | 0.0 | 2.34 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.05 Other | | 0.06762 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 672238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672238 -380.47702 -380.47702 -103.23204 297.94584 -318.82681 -288.81516 -380.47702 0 672300 -380.47734 -380.47734 -1.8877801 -1.4965134 -5.0016242 0.83479736 -380.47734 0 672400 -380.47735 -380.47735 -1.7383712 -2.5660963 -1.0996216 -1.5493958 -380.47735 0 672500 -380.47735 -380.47735 0.0071975065 -0.35705138 0.18358987 0.19505403 -380.47735 0 672600 -380.47735 -380.47735 -0.00065885332 0.015814395 -0.020925923 0.0031349677 -380.47735 0 672700 -380.47735 -380.47735 8.3957159e-06 1.2208574e-05 4.7460798e-06 8.2324938e-06 -380.47735 0 672800 -380.47735 -380.47735 1.1039052e-08 2.0601721e-08 -1.1958842e-08 2.4474277e-08 -380.47735 0 672858 -380.47735 -380.47735 2.0220288e-09 -1.2671221e-08 1.0870634e-09 1.7650244e-08 -380.47735 0 Loop time of 1.08234 on 1 procs for 620 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.47702182 -380.477352786 -380.477352786 Force two-norm initial, final = 0.459812 1.99705e-11 Force max component initial, final = 0.278333 1.54093e-11 Final line search alpha, max atom move = 1 1.54093e-11 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94913 | 0.94913 | 0.94913 | 0.0 | 87.69 Neigh | 0.035637 | 0.035637 | 0.035637 | 0.0 | 3.29 Comm | 0.025516 | 0.025516 | 0.025516 | 0.0 | 2.36 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 0.06 Other | | 0.07128 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 672858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672858 -380.52282 -380.52282 23.675551 458.51479 -304.35354 -83.134594 -380.52282 0 672900 -380.52295 -380.52295 0.58546892 1.3207531 -5.5715934 6.0072471 -380.52295 0 673000 -380.52295 -380.52295 0.043467374 0.4386015 0.40403618 -0.71223556 -380.52295 0 673100 -380.52295 -380.52295 -0.0038680223 0.076208621 -0.04962876 -0.038183928 -380.52295 0 673200 -380.52295 -380.52295 -0.00028749849 -0.00046007156 -9.0773864e-05 -0.00031165004 -380.52295 0 673300 -380.52295 -380.52295 -2.027082e-08 9.2526164e-08 -9.2875916e-08 -6.0462707e-08 -380.52295 0 673329 -380.52295 -380.52295 6.3954008e-09 2.3398179e-08 4.2819297e-09 -8.4939067e-09 -380.52295 0 Loop time of 0.803491 on 1 procs for 471 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.522820345 -380.522951524 -380.522951524 Force two-norm initial, final = 0.486069 2.86667e-11 Force max component initial, final = 0.400249 2.04183e-11 Final line search alpha, max atom move = 1 2.04183e-11 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72213 | 0.72213 | 0.72213 | 0.0 | 89.87 Neigh | 0.0075901 | 0.0075901 | 0.0075901 | 0.0 | 0.94 Comm | 0.017865 | 0.017865 | 0.017865 | 0.0 | 2.22 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.01 Modify | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.06 Other | | 0.05531 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 673329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673329 -380.5459 -380.5459 131.30712 580.30069 -274.43777 88.058429 -380.5459 0 673400 -380.54608 -380.54608 8.3935576 9.7944533 17.278403 -1.892183 -380.54608 0 673500 -380.54609 -380.54609 -0.60936156 -0.99940981 1.0537515 -1.8824264 -380.54609 0 673600 -380.54609 -380.54609 -0.51262261 -0.30617874 -0.76724931 -0.46443978 -380.54609 0 673700 -380.54609 -380.54609 -1.3002992 -0.27554631 -0.26676962 -3.3585815 -380.54609 0 673800 -380.54609 -380.54609 -0.020202087 -0.029395952 -0.026025368 -0.0051849412 -380.54609 0 Loop time of 0.824628 on 1 procs for 471 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.545898363 -380.546086599 -380.546086599 Force two-norm initial, final = 0.566312 7.35793e-05 Force max component initial, final = 0.506565 2.56536e-05 Final line search alpha, max atom move = 1 2.56536e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7346 | 0.7346 | 0.7346 | 0.0 | 89.08 Neigh | 0.01502 | 0.01502 | 0.01502 | 0.0 | 1.82 Comm | 0.018792 | 0.018792 | 0.018792 | 0.0 | 2.28 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.06 Other | | 0.05562 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 673800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673800 -380.54483 -380.54483 186.94496 598.88371 -264.11154 226.06272 -380.54483 0 673900 -380.54516 -380.54516 1.1731883 -0.92809138 -1.9099243 6.3575805 -380.54516 0 674000 -380.54516 -380.54516 0.94836846 -0.13603802 1.4948954 1.486248 -380.54516 0 674100 -380.54516 -380.54516 -0.02495022 -0.64108752 1.0072655 -0.4410286 -380.54516 0 674200 -380.54516 -380.54516 0.4340804 0.66171145 0.53345617 0.10707359 -380.54516 0 674300 -380.54516 -380.54516 -0.030848246 -0.013612855 -0.12560746 0.046675577 -380.54516 0 674400 -380.54516 -380.54516 -0.0080966202 0.012687219 0.0072526701 -0.04422975 -380.54516 0 674500 -380.54516 -380.54516 0.01071707 0.01044877 0.010880672 0.010821766 -380.54516 0 674600 -380.54516 -380.54516 -0.0020206827 -0.0019690258 -0.001911314 -0.0021817083 -380.54516 0 674700 -380.54516 -380.54516 4.1341498e-07 6.9108489e-06 -7.3814536e-06 1.7108496e-06 -380.54516 0 674800 -380.54516 -380.54516 3.6572885e-07 2.8755527e-06 -1.0604971e-06 -7.1786898e-07 -380.54516 0 674823 -380.54516 -380.54516 2.0045508e-07 1.75753e-07 1.9906089e-07 2.2655135e-07 -380.54516 0 Loop time of 1.74624 on 1 procs for 1023 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.544829457 -380.545164132 -380.545164132 Force two-norm initial, final = 0.606328 3.69141e-10 Force max component initial, final = 0.522834 1.97796e-10 Final line search alpha, max atom move = 1 1.97796e-10 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5616 | 1.5616 | 1.5616 | 0.0 | 89.43 Neigh | 0.024593 | 0.024593 | 0.024593 | 0.0 | 1.41 Comm | 0.039783 | 0.039783 | 0.039783 | 0.0 | 2.28 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.02 Modify | 0.0011094 | 0.0011094 | 0.0011094 | 0.0 | 0.06 Other | | 0.1189 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 674823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674823 -380.51948 -380.51948 164.98409 483.16861 -297.76827 309.55193 -380.51948 0 674900 -380.51992 -380.51992 -30.004432 -18.019292 -38.142584 -33.85142 -380.51992 0 675000 -380.51993 -380.51993 0.078022321 0.078450124 0.090374438 0.0652424 -380.51993 0 675100 -380.51993 -380.51993 0.022289651 0.064141084 -0.086060331 0.0887882 -380.51993 0 675200 -380.51993 -380.51993 0.00072629905 -0.01639147 -0.023113135 0.041683502 -380.51993 0 675300 -380.51993 -380.51993 -8.4616074e-06 8.9276882e-06 -0.00010031039 6.5997878e-05 -380.51993 0 675400 -380.51993 -380.51993 2.8257929e-07 1.5737881e-07 3.7205882e-07 3.1830025e-07 -380.51993 0 675500 -380.51993 -380.51993 6.1990225e-09 -4.186225e-09 9.9206327e-09 1.286266e-08 -380.51993 0 675504 -380.51993 -380.51993 4.4398343e-09 6.7390729e-09 6.0863647e-09 4.9406516e-10 -380.51993 0 Loop time of 1.17132 on 1 procs for 681 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.519477572 -380.519925993 -380.519925993 Force two-norm initial, final = 0.567191 8.97493e-12 Force max component initial, final = 0.421872 5.88323e-12 Final line search alpha, max atom move = 1 5.88323e-12 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0413 | 1.0413 | 1.0413 | 0.0 | 88.90 Neigh | 0.022331 | 0.022331 | 0.022331 | 0.0 | 1.91 Comm | 0.026659 | 0.026659 | 0.026659 | 0.0 | 2.28 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.06 Other | | 0.08013 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 Neighbor list builds = 33 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 : 675504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675504 -380.46962 -380.46962 108.93157 294.38465 -327.80435 360.2144 -380.46962 0 675600 -380.47014 -380.47014 -14.239006 -9.6335713 -19.118895 -13.964553 -380.47014 0 675700 -380.47014 -380.47014 -0.074781239 0.072902269 0.0041248159 -0.3013708 -380.47014 0 675800 -380.47014 -380.47014 -0.056438323 -0.15208876 -0.19433262 0.17710641 -380.47014 0 675900 -380.47014 -380.47014 -0.00097237771 0.00093558079 0.0002070508 -0.0040597647 -380.47014 0 676000 -380.47014 -380.47014 1.4559602e-05 -1.1353831e-05 2.2050354e-05 3.2982283e-05 -380.47014 0 676100 -380.47014 -380.47014 -4.2392523e-07 -4.4878812e-07 -4.8313377e-07 -3.3985381e-07 -380.47014 0 676200 -380.47014 -380.47014 -7.7709989e-08 -9.2382459e-08 -8.3187928e-08 -5.755958e-08 -380.47014 0 676241 -380.47014 -380.47014 3.8366797e-09 1.920628e-08 1.2810778e-08 -2.0507019e-08 -380.47014 0 Loop time of 1.28369 on 1 procs for 737 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.469616926 -380.470141567 -380.470141567 Force two-norm initial, final = 0.500753 3.32342e-11 Force max component initial, final = 0.314558 1.79061e-11 Final line search alpha, max atom move = 1 1.79061e-11 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1236 | 1.1236 | 1.1236 | 0.0 | 87.53 Neigh | 0.042958 | 0.042958 | 0.042958 | 0.0 | 3.35 Comm | 0.03011 | 0.03011 | 0.03011 | 0.0 | 2.35 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.06 Other | | 0.08606 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 676241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676241 -380.39623 -380.39623 77.824593 129.05046 -300.73325 405.15656 -380.39623 0 676300 -380.39683 -380.39683 -4.1657547 -15.831499 7.7954208 -4.4611853 -380.39683 0 676400 -380.39684 -380.39684 -5.9720952 -4.1392826 -5.9683131 -7.8086897 -380.39684 0 676500 -380.39684 -380.39684 1.0292011 0.79743175 0.44641471 1.8437567 -380.39684 0 676600 -380.39685 -380.39685 -0.00096080827 -0.019295871 0.012896421 0.003517025 -380.39685 0 676700 -380.39685 -380.39685 -0.00097793928 -0.0039893636 -0.01653988 0.017595426 -380.39685 0 676800 -380.39685 -380.39685 0.00049344366 -0.0034001971 0.0095515435 -0.0046710154 -380.39685 0 676900 -380.39685 -380.39685 -0.0028259911 -0.0049557114 -0.0033416857 -0.0001805762 -380.39685 0 677000 -380.39685 -380.39685 -5.1375438e-05 0.00018368783 -0.00043705843 9.9244287e-05 -380.39685 0 677100 -380.39685 -380.39685 1.554406e-06 1.6772506e-06 1.2349737e-06 1.7509936e-06 -380.39685 0 677121 -380.39685 -380.39685 1.5182599e-07 1.3792792e-06 3.0475354e-07 -1.2285547e-06 -380.39685 0 Loop time of 1.52404 on 1 procs for 880 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.396225082 -380.39684506 -380.39684506 Force two-norm initial, final = 0.460288 1.6588e-09 Force max component initial, final = 0.353839 1.20459e-09 Final line search alpha, max atom move = 1 1.20459e-09 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3428 | 1.3428 | 1.3428 | 0.0 | 88.11 Neigh | 0.042421 | 0.042421 | 0.042421 | 0.0 | 2.78 Comm | 0.036391 | 0.036391 | 0.036391 | 0.0 | 2.39 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.01 Modify | 0.0009253 | 0.0009253 | 0.0009253 | 0.0 | 0.06 Other | | 0.1013 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 677121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677121 -380.30184 -380.30184 53.450453 -25.929633 -245.08699 431.36798 -380.30184 0 677200 -380.30253 -380.30253 -13.19344 -6.3119816 -17.374601 -15.893737 -380.30253 0 677300 -380.30254 -380.30254 0.41725354 -0.19522225 1.4783244 -0.031341588 -380.30254 0 677400 -380.30254 -380.30254 0.023187681 0.07358569 -0.025323237 0.021300589 -380.30254 0 677500 -380.30254 -380.30254 0.037332224 0.04542155 0.036738831 0.02983629 -380.30254 0 677600 -380.30254 -380.30254 6.3964323e-05 8.3214291e-05 3.1629088e-05 7.7049591e-05 -380.30254 0 677700 -380.30254 -380.30254 1.2126791e-08 2.9629253e-07 -2.8614768e-07 2.6235518e-08 -380.30254 0 677800 -380.30254 -380.30254 9.5801482e-09 1.0399646e-08 5.8880624e-09 1.2452736e-08 -380.30254 0 677856 -380.30254 -380.30254 1.0101904e-09 -6.658034e-11 4.7368275e-09 -1.6396759e-09 -380.30254 0 Loop time of 1.32557 on 1 procs for 735 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.301837531 -380.302543445 -380.302543445 Force two-norm initial, final = 0.441253 5.71696e-12 Force max component initial, final = 0.376762 4.13808e-12 Final line search alpha, max atom move = 1 4.13808e-12 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1511 | 1.1511 | 1.1511 | 0.0 | 86.84 Neigh | 0.052756 | 0.052756 | 0.052756 | 0.0 | 3.98 Comm | 0.031816 | 0.031816 | 0.031816 | 0.0 | 2.40 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.01 Modify | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 0.06 Other | | 0.08897 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 677856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677856 -380.18955 -380.18955 30.581196 -170.51425 -187.73172 449.98955 -380.18955 0 677900 -380.19038 -380.19038 6.1876642 -1.0183523 -11.508124 31.089468 -380.19038 0 678000 -380.19042 -380.19042 -5.5406466 -7.1525949 -8.4126311 -1.0567137 -380.19042 0 678100 -380.19042 -380.19042 0.42678155 0.768267 1.0536308 -0.5415531 -380.19042 0 678200 -380.19042 -380.19042 0.003445289 -0.0018643743 0.034141292 -0.02194105 -380.19042 0 678300 -380.19042 -380.19042 8.445182e-05 5.4635572e-05 0.00015714404 4.1575854e-05 -380.19042 0 678400 -380.19042 -380.19042 3.8554057e-09 -4.1294882e-09 1.1154812e-08 4.5408929e-09 -380.19042 0 678453 -380.19042 -380.19042 4.617449e-08 4.130743e-08 5.4184125e-08 4.3031914e-08 -380.19042 0 Loop time of 1.09072 on 1 procs for 597 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.18954694 -380.190416393 -380.190416393 Force two-norm initial, final = 0.460871 7.04917e-11 Force max component initial, final = 0.393051 4.73342e-11 Final line search alpha, max atom move = 1 4.73342e-11 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94756 | 0.94756 | 0.94756 | 0.0 | 86.87 Neigh | 0.044661 | 0.044661 | 0.044661 | 0.0 | 4.09 Comm | 0.025582 | 0.025582 | 0.025582 | 0.0 | 2.35 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.06 Other | | 0.07214 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 678453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678453 -380.06274 -380.06274 5.9014865 -315.97547 -148.75199 482.43192 -380.06274 0 678500 -380.06397 -380.06397 2.4121784 18.865663 -27.639116 16.009988 -380.06397 0 678600 -380.064 -380.064 1.0280319 0.86541095 0.68700315 1.5316817 -380.064 0 678700 -380.064 -380.064 0.85239159 0.67097567 1.2353894 0.65080965 -380.064 0 678800 -380.064 -380.064 -0.040067304 0.04511461 -0.057795673 -0.10752085 -380.064 0 678900 -380.064 -380.064 -0.007579595 -0.0076193703 -0.006355054 -0.0087643606 -380.064 0 679000 -380.064 -380.064 -0.00026512427 4.0735366e-06 7.1462582e-05 -0.00087090893 -380.064 0 679100 -380.064 -380.064 -3.3791989e-05 -8.4303291e-05 -3.5555109e-05 1.8482433e-05 -380.064 0 679200 -380.064 -380.064 5.3209111e-07 -2.4654876e-06 3.2848645e-06 7.7689642e-07 -380.064 0 679300 -380.064 -380.064 1.1666063e-09 -2.7120856e-09 4.7294285e-09 1.4824759e-09 -380.064 0 679330 -380.064 -380.064 1.5440862e-09 1.7958284e-09 1.9705513e-09 8.6587893e-10 -380.064 0 Loop time of 1.53927 on 1 procs for 877 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.062739083 -380.064000994 -380.064000994 Force two-norm initial, final = 0.533266 6.48354e-12 Force max component initial, final = 0.42141 1.7214e-12 Final line search alpha, max atom move = 1 1.7214e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.363 | 1.363 | 1.363 | 0.0 | 88.55 Neigh | 0.037616 | 0.037616 | 0.037616 | 0.0 | 2.44 Comm | 0.035468 | 0.035468 | 0.035468 | 0.0 | 2.30 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.00090456 | 0.00090456 | 0.00090456 | 0.0 | 0.06 Other | | 0.1021 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 679330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679330 -379.92539 -379.92539 -17.14367 -445.71069 -122.37021 516.64989 -379.92539 0 679400 -379.92721 -379.92721 27.728148 23.051568 69.579357 -9.4464813 -379.92721 0 679500 -379.92724 -379.92724 0.28048916 -3.0074837 1.8015403 2.0474109 -379.92724 0 679600 -379.92724 -379.92724 -0.06148171 0.25680718 -0.18916837 -0.25208394 -379.92724 0 679700 -379.92724 -379.92724 0.043921687 -0.091783687 0.090214306 0.13333444 -379.92724 0 679800 -379.92724 -379.92724 -0.0014761833 -0.003923247 0.0018897926 -0.0023950956 -379.92724 0 679900 -379.92724 -379.92724 5.882713e-05 9.1572409e-05 8.6039624e-06 7.6305018e-05 -379.92724 0 680000 -379.92724 -379.92724 -5.1759245e-08 1.7600409e-07 1.3788655e-07 -4.6916838e-07 -379.92724 0 680042 -379.92724 -379.92724 -1.4944226e-08 -1.2415566e-08 -1.0533076e-08 -2.1884036e-08 -379.92724 0 Loop time of 1.29239 on 1 procs for 712 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.925393991 -379.927243134 -379.927243134 Force two-norm initial, final = 0.622265 3.15229e-11 Force max component initial, final = 0.451322 1.91118e-11 Final line search alpha, max atom move = 1 1.91118e-11 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1149 | 1.1149 | 1.1149 | 0.0 | 86.27 Neigh | 0.06261 | 0.06261 | 0.06261 | 0.0 | 4.84 Comm | 0.030608 | 0.030608 | 0.030608 | 0.0 | 2.37 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 0.06 Other | | 0.08338 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 Neighbor list builds = 79 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 680042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680042 -379.88363 -379.88363 0.082979654 16.774633 -158.97287 142.44717 -379.88363 0 680100 -379.88379 -379.88379 -0.38520246 -0.48097402 -0.36217893 -0.31245442 -379.88379 0 680200 -379.88379 -379.88379 0.054878789 0.018850412 0.45152169 -0.30573573 -379.88379 0 680300 -379.88379 -379.88379 -0.005617 -0.0077663169 0.0068442425 -0.015928926 -379.88379 0 680400 -379.88379 -379.88379 -1.3309756e-05 -1.2093329e-06 -1.9480055e-05 -1.9239879e-05 -379.88379 0 680500 -379.88379 -379.88379 -1.9588064e-09 2.5829722e-07 -2.1098763e-07 -5.3186006e-08 -379.88379 0 680600 -379.88379 -379.88379 4.7608663e-09 4.7859781e-09 7.4308288e-09 2.0657919e-09 -379.88379 0 680631 -379.88379 -379.88379 -2.8881172e-09 1.8783606e-10 -4.7067057e-09 -4.1454818e-09 -379.88379 0 Loop time of 0.97839 on 1 procs for 589 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.883632583 -379.88378769 -379.88378769 Force two-norm initial, final = 0.191285 6.23212e-12 Force max component initial, final = 0.138879 4.11226e-12 Final line search alpha, max atom move = 1 4.11226e-12 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88049 | 0.88049 | 0.88049 | 0.0 | 89.99 Neigh | 0.010118 | 0.010118 | 0.010118 | 0.0 | 1.03 Comm | 0.021933 | 0.021933 | 0.021933 | 0.0 | 2.24 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.06 Other | | 0.06511 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 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 : 680631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680631 -379.73246 -379.73246 28.613833 -412.55854 -80.225258 578.6253 -379.73246 0 680700 -379.73542 -379.73542 4.7737864 -8.5742652 -11.764667 34.660291 -379.73542 0 680800 -379.73548 -379.73548 -0.38604617 -1.2407568 -0.36752899 0.45014731 -379.73548 0 680900 -379.73549 -379.73549 -0.68442845 -0.79743823 -0.85223415 -0.40361298 -379.73549 0 681000 -379.73549 -379.73549 0.011769832 -0.052452301 -0.053429794 0.14119159 -379.73549 0 681100 -379.73549 -379.73549 -0.0039493917 -0.0093899258 -0.016619635 0.014161385 -379.73549 0 681200 -379.73549 -379.73549 -0.0039109822 -0.0057555833 0.0010036535 -0.006981017 -379.73549 0 681300 -379.73549 -379.73549 0.00081467804 0.00089724657 0.00055942169 0.00098736585 -379.73549 0 681400 -379.73549 -379.73549 1.1918052e-05 1.0633787e-05 1.3540475e-05 1.1579895e-05 -379.73549 0 681465 -379.73549 -379.73549 -2.6558267e-08 2.8821103e-09 -2.3485659e-08 -5.9071252e-08 -379.73549 0 Loop time of 1.53058 on 1 procs for 834 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.732457377 -379.735485337 -379.735485337 Force two-norm initial, final = 0.649975 6.47846e-11 Force max component initial, final = 0.505503 5.1595e-11 Final line search alpha, max atom move = 1 5.1595e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2948 | 1.2948 | 1.2948 | 0.0 | 84.59 Neigh | 0.097744 | 0.097744 | 0.097744 | 0.0 | 6.39 Comm | 0.037704 | 0.037704 | 0.037704 | 0.0 | 2.46 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.06 Other | | 0.09931 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 Neighbor list builds = 145 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 : 681465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681465 -379.59096 -379.59096 96.179736 -300.27347 -2.071323 590.884 -379.59096 0 681500 -379.59415 -379.59415 68.021603 116.77874 111.62695 -24.340879 -379.59415 0 681600 -379.59445 -379.59445 4.3348739 2.8977834 -1.2610683 11.367906 -379.59445 0 681700 -379.59446 -379.59446 -2.8528953 -3.588364 -2.5537431 -2.4165787 -379.59446 0 681800 -379.59446 -379.59446 -0.31897303 1.0297869 0.27761656 -2.2643226 -379.59446 0 681900 -379.59446 -379.59446 -0.4538294 -0.38551775 -0.48307207 -0.49289837 -379.59446 0 682000 -379.59446 -379.59446 0.026306409 0.055438252 0.030752862 -0.0072718872 -379.59446 0 682055 -379.59446 -379.59446 0.0019748573 0.006818673 0.010264085 -0.011158186 -379.59446 0 Loop time of 1.08718 on 1 procs for 590 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.590957633 -379.594458454 -379.594458454 Force two-norm initial, final = 0.608738 1.8621e-05 Force max component initial, final = 0.516299 9.7485e-06 Final line search alpha, max atom move = 1 9.7485e-06 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91947 | 0.91947 | 0.91947 | 0.0 | 84.57 Neigh | 0.071467 | 0.071467 | 0.071467 | 0.0 | 6.57 Comm | 0.026594 | 0.026594 | 0.026594 | 0.0 | 2.45 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.06 Other | | 0.06886 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 Neighbor list builds = 97 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 : 682055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682055 -379.46579 -379.46579 163.03779 -184.81604 65.262375 608.66705 -379.46579 0 682100 -379.46938 -379.46938 8.8725724 -108.35199 33.349038 101.62067 -379.46938 0 682200 -379.46954 -379.46954 1.9606529 -2.5355445 0.73329267 7.6842106 -379.46954 0 682300 -379.46954 -379.46954 2.4954075 3.7373199 2.2167092 1.5321934 -379.46954 0 682400 -379.46954 -379.46954 -0.95559563 -0.61751497 -0.44565015 -1.8036218 -379.46954 0 682500 -379.46954 -379.46954 0.027330963 -0.056379078 -0.17076689 0.30913886 -379.46954 0 682600 -379.46954 -379.46954 0.02802425 0.096242528 0.0028170562 -0.014986834 -379.46954 0 682628 -379.46954 -379.46954 -0.057036345 -0.036821311 -0.050761696 -0.083526026 -379.46954 0 Loop time of 1.01912 on 1 procs for 573 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.465787571 -379.469544959 -379.469544959 Force two-norm initial, final = 0.588228 9.96791e-05 Force max component initial, final = 0.531981 7.29991e-05 Final line search alpha, max atom move = 1 7.29991e-05 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89042 | 0.89042 | 0.89042 | 0.0 | 87.37 Neigh | 0.037969 | 0.037969 | 0.037969 | 0.0 | 3.73 Comm | 0.023485 | 0.023485 | 0.023485 | 0.0 | 2.30 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.06 Other | | 0.06653 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 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 : 682628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682628 -379.36431 -379.36431 205.98488 -117.1711 115.45362 619.67213 -379.36431 0 682700 -379.36785 -379.36785 11.305951 41.58566 -10.907765 3.2399572 -379.36785 0 682800 -379.36794 -379.36794 3.0397122 -0.33725315 3.3591875 6.0972023 -379.36794 0 682900 -379.36795 -379.36795 0.001158541 -0.80154578 -0.20827563 1.013297 -379.36795 0 683000 -379.36795 -379.36795 -0.053168635 0.21322516 -0.039146118 -0.33358495 -379.36795 0 683100 -379.36795 -379.36795 -0.05079437 -0.14406617 0.014641137 -0.02295808 -379.36795 0 683200 -379.36795 -379.36795 -0.0016798016 -0.0019799114 -0.0025142201 -0.00054527339 -379.36795 0 683300 -379.36795 -379.36795 -0.0019515437 -0.0033166203 -0.0013990428 -0.0011389679 -379.36795 0 683400 -379.36795 -379.36795 -1.3599263e-07 -3.7752687e-06 3.4489739e-06 -8.1683034e-08 -379.36795 0 683500 -379.36795 -379.36795 -2.7537514e-08 -1.3863839e-08 -3.5900702e-08 -3.2848001e-08 -379.36795 0 683523 -379.36795 -379.36795 3.7521479e-08 9.5775941e-10 5.6426464e-08 5.5180215e-08 -379.36795 0 Loop time of 1.59104 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 = -379.364307024 -379.367948119 -379.367948119 Force two-norm initial, final = 0.584471 6.95901e-11 Force max component initial, final = 0.541804 4.93527e-11 Final line search alpha, max atom move = 1 4.93527e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.389 | 1.389 | 1.389 | 0.0 | 87.30 Neigh | 0.058935 | 0.058935 | 0.058935 | 0.0 | 3.70 Comm | 0.037353 | 0.037353 | 0.037353 | 0.0 | 2.35 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.01 Modify | 0.00096035 | 0.00096035 | 0.00096035 | 0.0 | 0.06 Other | | 0.1046 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35851 ave 35851 max 35851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35851 Ave neighs/atom = 309.06 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 : 683523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683523 -379.28963 -379.28963 170.59319 -204.00076 142.72001 573.0603 -379.28963 0 683600 -379.2923 -379.2923 22.241267 17.089244 19.418912 30.215647 -379.2923 0 683700 -379.29235 -379.29235 3.9976243 3.7063441 4.4403764 3.8461524 -379.29235 0 683800 -379.29235 -379.29235 -1.1675071 -1.2762159 -1.0994535 -1.1268519 -379.29235 0 683900 -379.29235 -379.29235 -0.10592615 -0.018303961 -0.034462121 -0.26501236 -379.29235 0 684000 -379.29235 -379.29235 0.10655911 0.055576914 0.12495264 0.13914778 -379.29235 0 684100 -379.29235 -379.29235 0.0023366815 0.0030298714 0.0022351481 0.001745025 -379.29235 0 684137 -379.29235 -379.29235 -0.016254485 -0.021569477 -0.0094107748 -0.017783204 -379.29235 0 Loop time of 1.11785 on 1 procs for 614 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.289625978 -379.292350997 -379.292350997 Force two-norm initial, final = 0.561364 2.5981e-05 Force max component initial, final = 0.501276 1.88789e-05 Final line search alpha, max atom move = 1 1.88789e-05 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97013 | 0.97013 | 0.97013 | 0.0 | 86.79 Neigh | 0.045757 | 0.045757 | 0.045757 | 0.0 | 4.09 Comm | 0.027288 | 0.027288 | 0.027288 | 0.0 | 2.44 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.01 Modify | 0.00065565 | 0.00065565 | 0.00065565 | 0.0 | 0.06 Other | | 0.07385 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 308.983 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 : 684137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684137 -379.23838 -379.23838 75.91003 -364.9428 137.793 454.8799 -379.23838 0 684200 -379.23978 -379.23978 13.576669 9.7766886 21.149281 9.8040377 -379.23978 0 684300 -379.23983 -379.23983 6.4921996 9.3268784 5.014758 5.1349622 -379.23983 0 684400 -379.23983 -379.23983 -0.012582856 0.13258838 0.013453683 -0.18379063 -379.23983 0 684500 -379.23983 -379.23983 0.0049614063 -0.02297133 0.02565948 0.012196069 -379.23983 0 684600 -379.23983 -379.23983 7.14181e-07 4.3011669e-07 2.5228343e-06 -8.1040795e-07 -379.23983 0 684700 -379.23983 -379.23983 -3.6423845e-08 -2.1628689e-09 5.3928876e-08 -1.6103754e-07 -379.23983 0 684800 -379.23983 -379.23983 -5.0230159e-09 -1.1005066e-08 4.2267349e-09 -8.2907164e-09 -379.23983 0 684801 -379.23983 -379.23983 1.1382603e-08 3.0397567e-09 2.2276394e-08 8.8316597e-09 -379.23983 0 Loop time of 1.21765 on 1 procs for 664 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.238382631 -379.239834609 -379.239834609 Force two-norm initial, final = 0.530536 2.1342e-11 Force max component initial, final = 0.398063 1.94966e-11 Final line search alpha, max atom move = 1 1.94966e-11 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0566 | 1.0566 | 1.0566 | 0.0 | 86.78 Neigh | 0.051831 | 0.051831 | 0.051831 | 0.0 | 4.26 Comm | 0.028629 | 0.028629 | 0.028629 | 0.0 | 2.35 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 0.06 Other | | 0.07967 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35814 ave 35814 max 35814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35814 Ave neighs/atom = 308.741 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 : 684801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684801 -379.20807 -379.20807 48.907248 -280.01729 93.924796 332.81424 -379.20807 0 684900 -379.20873 -379.20873 -4.1508274 -27.565955 -9.5852704 24.698743 -379.20873 0 685000 -379.20873 -379.20873 2.8672932 1.2693211 4.0472254 3.2853332 -379.20873 0 685100 -379.20874 -379.20874 -0.42954995 -2.0023045 0.87541121 -0.16175654 -379.20874 0 685200 -379.20874 -379.20874 -0.1797086 -0.074146288 -0.63598885 0.17100934 -379.20874 0 685300 -379.20874 -379.20874 0.017782375 -0.010022962 0.059318307 0.0040517792 -379.20874 0 685400 -379.20874 -379.20874 0.006155371 0.01361063 -0.0025735782 0.0074290616 -379.20874 0 685500 -379.20874 -379.20874 0.00067860816 -0.00030208394 0.0023644675 -2.6559061e-05 -379.20874 0 685600 -379.20874 -379.20874 -8.185098e-07 -1.1681923e-06 1.1081231e-08 -1.2984183e-06 -379.20874 0 685700 -379.20874 -379.20874 -8.0325008e-10 -1.3376645e-09 1.1457121e-09 -2.2177978e-09 -379.20874 0 685718 -379.20874 -379.20874 2.2247368e-08 1.4898025e-08 3.1874927e-08 1.9969151e-08 -379.20874 0 Loop time of 1.60094 on 1 procs for 917 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.208072577 -379.20873597 -379.20873597 Force two-norm initial, final = 0.392474 3.56847e-11 Force max component initial, final = 0.291324 2.79039e-11 Final line search alpha, max atom move = 1 2.79039e-11 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4054 | 1.4054 | 1.4054 | 0.0 | 87.78 Neigh | 0.053784 | 0.053784 | 0.053784 | 0.0 | 3.36 Comm | 0.036819 | 0.036819 | 0.036819 | 0.0 | 2.30 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.01 Modify | 0.00095367 | 0.00095367 | 0.00095367 | 0.0 | 0.06 Other | | 0.1038 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35802 ave 35802 max 35802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35802 Ave neighs/atom = 308.638 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 : 685718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685718 -379.19948 -379.19948 45.163775 -62.947833 23.103804 175.33535 -379.19948 0 685800 -379.19964 -379.19964 0.26219387 1.7425829 5.2953739 -6.2513752 -379.19964 0 685900 -379.19965 -379.19965 -3.1307033 -3.6092921 -3.2537228 -2.529095 -379.19965 0 686000 -379.19965 -379.19965 0.0024248895 -0.29167524 0.47593834 -0.17698843 -379.19965 0 686100 -379.19965 -379.19965 0.085082509 0.071896454 0.12544596 0.057905108 -379.19965 0 686200 -379.19965 -379.19965 0.10892134 0.13364495 0.13755339 0.05556568 -379.19965 0 686300 -379.19965 -379.19965 -0.003399347 -0.036157317 -0.018017586 0.043976862 -379.19965 0 686400 -379.19965 -379.19965 0.013734519 0.012497976 0.056113379 -0.027407798 -379.19965 0 686432 -379.19965 -379.19965 0.0098141955 0.026092486 -0.027683635 0.031033735 -379.19965 0 Loop time of 1.24708 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 = -379.199480205 -379.199649546 -379.199649546 Force two-norm initial, final = 0.165877 4.75387e-05 Force max component initial, final = 0.153505 2.71687e-05 Final line search alpha, max atom move = 1 2.71687e-05 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1071 | 1.1071 | 1.1071 | 0.0 | 88.78 Neigh | 0.028334 | 0.028334 | 0.028334 | 0.0 | 2.27 Comm | 0.028261 | 0.028261 | 0.028261 | 0.0 | 2.27 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.06 Other | | 0.08246 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35806 ave 35806 max 35806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35806 Ave neighs/atom = 308.672 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 : 686432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686432 -379.21262 -379.21262 34.966657 167.43014 -38.796007 -23.734164 -379.21262 0 686500 -379.21269 -379.21269 -1.2975363 9.6422855 -15.978027 2.4431331 -379.21269 0 686600 -379.21269 -379.21269 4.125824 2.7206866 3.6511222 6.0056633 -379.21269 0 686700 -379.21269 -379.21269 -2.0026328 -1.3283509 -3.2171259 -1.4624215 -379.21269 0 686800 -379.21269 -379.21269 -1.1270104 0.72535621 1.5739406 -5.6803279 -379.21269 0 686900 -379.21269 -379.21269 -0.019039806 -0.066135962 0.03316748 -0.024150935 -379.21269 0 686921 -379.21269 -379.21269 -0.009828879 0.073340697 -0.091092444 -0.01173489 -379.21269 0 Loop time of 0.885058 on 1 procs for 489 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.212621242 -379.212692766 -379.212692766 Force two-norm initial, final = 0.152819 0.00011947 Force max component initial, final = 0.146598 7.97635e-05 Final line search alpha, max atom move = 1 7.97635e-05 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78771 | 0.78771 | 0.78771 | 0.0 | 89.00 Neigh | 0.016654 | 0.016654 | 0.016654 | 0.0 | 1.88 Comm | 0.020325 | 0.020325 | 0.020325 | 0.0 | 2.30 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.06 Other | | 0.05973 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35818 ave 35818 max 35818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35818 Ave neighs/atom = 308.776 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 : 686921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686921 -379.24681 -379.24681 -7.5475243 329.81492 -93.954694 -258.50279 -379.24681 0 687000 -379.24732 -379.24732 -3.541866 4.6760885 -13.275443 -2.0262438 -379.24732 0 687100 -379.24733 -379.24733 5.2469841 4.3085177 5.7664382 5.6659963 -379.24733 0 687200 -379.24733 -379.24733 -0.62804791 -0.838224 -1.4510817 0.405162 -379.24733 0 687300 -379.24733 -379.24733 -0.20460348 0.76224481 -0.99680531 -0.37924993 -379.24733 0 687400 -379.24733 -379.24733 -0.032153348 9.8966375e-05 -0.040456136 -0.056102874 -379.24733 0 687500 -379.24733 -379.24733 -0.0012546693 -0.0017185128 -0.00093034387 -0.0011151512 -379.24733 0 687600 -379.24733 -379.24733 -8.2338743e-05 -7.5367502e-05 -6.4949759e-05 -0.00010669897 -379.24733 0 687700 -379.24733 -379.24733 5.2964079e-07 5.31135e-07 7.0016815e-07 3.5761922e-07 -379.24733 0 687800 -379.24733 -379.24733 -7.9796609e-08 -1.3559288e-07 -1.7646847e-07 7.2671527e-08 -379.24733 0 687897 -379.24733 -379.24733 3.0869164e-09 1.1462903e-09 8.0075476e-09 1.0691117e-10 -379.24733 0 Loop time of 1.76512 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 = -379.246805001 -379.247332523 -379.247332523 Force two-norm initial, final = 0.378881 7.43597e-12 Force max component initial, final = 0.28878 7.01119e-12 Final line search alpha, max atom move = 1 7.01119e-12 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5632 | 1.5632 | 1.5632 | 0.0 | 88.56 Neigh | 0.04173 | 0.04173 | 0.04173 | 0.0 | 2.36 Comm | 0.03969 | 0.03969 | 0.03969 | 0.0 | 2.25 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.0010662 | 0.0010662 | 0.0010662 | 0.0 | 0.06 Other | | 0.1192 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 Neighbor list builds = 56 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 : 687897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687897 -379.30217 -379.30217 -102.53152 324.86174 -122.0986 -510.35771 -379.30217 0 687900 -379.3023 -379.3023 20.068492 -112.54755 139.65641 33.096623 -379.3023 0 688000 -379.30396 -379.30396 1.3973763 3.142825 -2.2028807 3.2521846 -379.30396 0 688100 -379.30397 -379.30397 0.037744022 -1.8246511 5.2041653 -3.2662822 -379.30397 0 688200 -379.30397 -379.30397 0.022701347 0.27080852 -0.034930406 -0.16777408 -379.30397 0 688300 -379.30397 -379.30397 0.0049312845 -0.0022180913 0.0019848693 0.015027076 -379.30397 0 688349 -379.30397 -379.30397 -0.00113316 -0.00074601143 -0.00069285132 -0.0019606172 -379.30397 0 Loop time of 0.835768 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 = -379.302169803 -379.303969182 -379.303969182 Force two-norm initial, final = 0.547614 2.1295e-06 Force max component initial, final = 0.446806 1.71668e-06 Final line search alpha, max atom move = 1 1.71668e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72067 | 0.72067 | 0.72067 | 0.0 | 86.23 Neigh | 0.040931 | 0.040931 | 0.040931 | 0.0 | 4.90 Comm | 0.019606 | 0.019606 | 0.019606 | 0.0 | 2.35 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.06 Other | | 0.05396 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 688349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688349 -379.38336 -379.38336 -264.2251 99.592336 -122.72365 -769.54399 -379.38336 0 688400 -379.38729 -379.38729 39.843467 63.199432 14.506687 41.824282 -379.38729 0 688500 -379.3875 -379.3875 -0.29872505 -0.31699989 -0.33735721 -0.24181805 -379.3875 0 688600 -379.3875 -379.3875 -0.44408164 -0.46528374 0.096948904 -0.96391008 -379.3875 0 688700 -379.3875 -379.3875 0.015347357 0.017487084 0.017392334 0.011162654 -379.3875 0 688800 -379.3875 -379.3875 3.5691669e-05 9.7591512e-05 0.00015001914 -0.00014053564 -379.3875 0 688900 -379.3875 -379.3875 -8.1120304e-07 4.0977686e-06 6.665874e-06 -1.3197252e-05 -379.3875 0 689000 -379.3875 -379.3875 1.3704864e-06 4.2063915e-06 1.8735469e-06 -1.9684793e-06 -379.3875 0 689100 -379.3875 -379.3875 -4.6267124e-08 -1.402978e-07 -2.5450368e-07 2.5600011e-07 -379.3875 0 689169 -379.3875 -379.3875 1.6952345e-08 2.1037118e-08 1.8686182e-08 1.1133734e-08 -379.3875 0 Loop time of 1.45096 on 1 procs for 820 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.383359553 -379.387498373 -379.387498373 Force two-norm initial, final = 0.702839 3.40109e-11 Force max component initial, final = 0.673515 1.84003e-11 Final line search alpha, max atom move = 1 1.84003e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2729 | 1.2729 | 1.2729 | 0.0 | 87.73 Neigh | 0.048948 | 0.048948 | 0.048948 | 0.0 | 3.37 Comm | 0.033579 | 0.033579 | 0.033579 | 0.0 | 2.31 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00087142 | 0.00087142 | 0.00087142 | 0.0 | 0.06 Other | | 0.09451 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 68 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 : 689169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689169 -379.497 -379.497 -330.4229 6.4139031 -98.08814 -899.59446 -379.497 0 689200 -379.50187 -379.50187 19.262001 7.5442135 34.865275 15.376515 -379.50187 0 689300 -379.50249 -379.50249 -4.2524623 5.6189252 -10.177532 -8.1987799 -379.50249 0 689400 -379.5025 -379.5025 3.1980191 13.557078 -0.84734857 -3.115672 -379.5025 0 689500 -379.5025 -379.5025 0.23407859 0.2817192 0.21821928 0.20229728 -379.5025 0 689600 -379.5025 -379.5025 -0.0048721151 0.0011482518 -0.0069490965 -0.0088155005 -379.5025 0 689700 -379.5025 -379.5025 -0.009657921 -0.012319982 -0.0069845293 -0.0096692521 -379.5025 0 689782 -379.5025 -379.5025 -0.0039451886 -0.0015740245 -0.016127098 0.0058655569 -379.5025 0 Loop time of 1.15777 on 1 procs for 613 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.497001779 -379.502502143 -379.502502143 Force two-norm initial, final = 0.813375 1.61402e-05 Force max component initial, final = 0.78692 1.40998e-05 Final line search alpha, max atom move = 1 1.40998e-05 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97818 | 0.97818 | 0.97818 | 0.0 | 84.49 Neigh | 0.078628 | 0.078628 | 0.078628 | 0.0 | 6.79 Comm | 0.027954 | 0.027954 | 0.027954 | 0.0 | 2.41 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00066257 | 0.00066257 | 0.00066257 | 0.0 | 0.06 Other | | 0.0722 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 Neighbor list builds = 106 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 689782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689782 -379.63976 -379.63976 -270.24466 113.30532 -48.671768 -875.36754 -379.63976 0 689800 -379.64394 -379.64394 -18.849861 -7.3884278 -19.199971 -29.961185 -379.64394 0 689900 -379.64478 -379.64478 12.6682 24.733949 16.0184 -2.7477491 -379.64478 0 690000 -379.64481 -379.64481 1.1816722 -0.13647722 -0.29110053 3.9725945 -379.64481 0 690100 -379.64481 -379.64481 1.1192784 1.8968864 -0.81502545 2.2759743 -379.64481 0 690200 -379.64481 -379.64481 0.050555542 0.047640114 0.052497494 0.05152902 -379.64481 0 690300 -379.64481 -379.64481 0.00082900741 0.0012844818 0.001308217 -0.00010567658 -379.64481 0 690400 -379.64481 -379.64481 -3.5213905e-06 -1.3947601e-05 -8.3691925e-06 1.1752622e-05 -379.64481 0 690500 -379.64481 -379.64481 -8.0899451e-09 2.354256e-07 1.2716237e-07 -3.8685781e-07 -379.64481 0 690600 -379.64481 -379.64481 -3.4623977e-09 -6.6516528e-09 -2.4767244e-09 -1.2588159e-09 -379.64481 0 Loop time of 1.56928 on 1 procs for 818 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.639755508 -379.644809194 -379.644809194 Force two-norm initial, final = 0.799005 8.8642e-12 Force max component initial, final = 0.765301 5.81207e-12 Final line search alpha, max atom move = 1 5.81207e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.333 | 1.333 | 1.333 | 0.0 | 84.94 Neigh | 0.095673 | 0.095673 | 0.095673 | 0.0 | 6.10 Comm | 0.038151 | 0.038151 | 0.038151 | 0.0 | 2.43 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.00094175 | 0.00094175 | 0.00094175 | 0.0 | 0.06 Other | | 0.1013 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 Neighbor list builds = 128 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 : 690600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690600 -379.79995 -379.79995 -154.9059 291.45302 19.039556 -775.21026 -379.79995 0 690700 -379.80392 -379.80392 -5.5410404 -4.6883878 -7.3931337 -4.5415999 -379.80392 0 690800 -379.80392 -379.80392 -1.408862 -4.5580917 -0.10046703 0.43197284 -379.80392 0 690900 -379.80393 -379.80393 2.5761754 2.8657317 2.0906852 2.7721092 -379.80393 0 691000 -379.80393 -379.80393 -1.3863396 -0.7518355 -0.82739176 -2.5797916 -379.80393 0 691100 -379.80393 -379.80393 0.48567629 1.3824267 -0.39883147 0.4734336 -379.80393 0 691200 -379.80393 -379.80393 -0.6558951 -0.72642085 -0.69206284 -0.54920162 -379.80393 0 691300 -379.80393 -379.80393 -0.026434028 0.0022096966 0.017909885 -0.099421666 -379.80393 0 691400 -379.80393 -379.80393 -0.00029816889 -0.00081394625 0.00033228675 -0.00041284717 -379.80393 0 691500 -379.80393 -379.80393 -1.1923137e-05 5.2553979e-05 -7.6485933e-05 -1.1837458e-05 -379.80393 0 691600 -379.80393 -379.80393 -3.8517261e-06 -4.9687178e-06 -3.5906548e-06 -2.9958058e-06 -379.80393 0 691610 -379.80393 -379.80393 -4.1289392e-08 1.9729396e-07 -7.7983851e-08 -2.4317828e-07 -379.80393 0 Loop time of 1.87689 on 1 procs for 1010 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.79995105 -379.803930323 -379.803930323 Force two-norm initial, final = 0.750887 3.56014e-10 Force max component initial, final = 0.677462 2.12556e-10 Final line search alpha, max atom move = 1 2.12556e-10 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6671 | 1.6671 | 1.6671 | 0.0 | 88.82 Neigh | 0.042629 | 0.042629 | 0.042629 | 0.0 | 2.27 Comm | 0.042021 | 0.042021 | 0.042021 | 0.0 | 2.24 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.01 Modify | 0.0010765 | 0.0010765 | 0.0010765 | 0.0 | 0.06 Other | | 0.1239 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 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 : 691610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691610 -379.9646 -379.9646 -42.42011 447.56559 93.98995 -668.81587 -379.9646 0 691700 -379.96754 -379.96754 -4.9532225 -6.4573952 -3.9305007 -4.4717715 -379.96754 0 691800 -379.96756 -379.96756 0.16050839 0.44662294 0.061122092 -0.026219865 -379.96756 0 691900 -379.96756 -379.96756 0.24448152 0.3290095 0.12941644 0.27501863 -379.96756 0 692000 -379.96756 -379.96756 -0.099114563 -0.11827814 -0.073197371 -0.10586818 -379.96756 0 692100 -379.96756 -379.96756 0.02644662 0.0071472591 0.022934952 0.04925765 -379.96756 0 692200 -379.96756 -379.96756 -0.00076147967 -0.00098372817 -0.00046663657 -0.00083407426 -379.96756 0 692300 -379.96756 -379.96756 -0.00021540096 -0.00014658873 -0.00012642077 -0.00037319337 -379.96756 0 692394 -379.96756 -379.96756 2.8223977e-07 4.6741528e-07 4.4660929e-07 -6.7305259e-08 -379.96756 0 Loop time of 1.42162 on 1 procs for 784 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.964596488 -379.967555272 -379.967555272 Force two-norm initial, final = 0.731125 6.02778e-10 Force max component initial, final = 0.58435 4.08214e-10 Final line search alpha, max atom move = 1 4.08214e-10 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2609 | 1.2609 | 1.2609 | 0.0 | 88.69 Neigh | 0.034678 | 0.034678 | 0.034678 | 0.0 | 2.44 Comm | 0.032034 | 0.032034 | 0.032034 | 0.0 | 2.25 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.06 Other | | 0.09306 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 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 : 692394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692394 -380.12258 -380.12258 4.5493222 481.82604 151.83559 -620.01367 -380.12258 0 692400 -380.12429 -380.12429 74.36277 74.961365 107.54353 40.58341 -380.12429 0 692500 -380.12484 -380.12484 -1.650228 -4.4734744 -9.6129954 9.1357857 -380.12484 0 692600 -380.12484 -380.12484 -0.62497962 -2.2416609 0.93778622 -0.57106422 -380.12484 0 692700 -380.12484 -380.12484 -0.99931476 -0.80122271 -1.7656177 -0.43110386 -380.12484 0 692800 -380.12484 -380.12484 1.2314812 0.72589407 0.84932135 2.1192283 -380.12484 0 692900 -380.12484 -380.12484 -0.56138105 -0.28411684 -0.41515458 -0.98487174 -380.12484 0 693000 -380.12484 -380.12484 -0.40731641 -0.40758494 -0.26568733 -0.54867695 -380.12484 0 693100 -380.12484 -380.12484 -0.012212081 -0.0252039 -0.037081438 0.025649095 -380.12484 0 693200 -380.12484 -380.12484 0.032314247 0.037411705 0.022500766 0.037030269 -380.12484 0 693300 -380.12484 -380.12484 -0.015706598 0.0057306811 -0.048652101 -0.0041983752 -380.12484 0 693400 -380.12484 -380.12484 -7.7163095e-05 0.0011403168 -0.0010585484 -0.00031325764 -380.12484 0 693500 -380.12484 -380.12484 -0.00065874014 -0.0012844981 -0.0013268545 0.00063513214 -380.12484 0 693600 -380.12484 -380.12484 -2.643387e-08 -3.1535327e-07 1.373309e-07 9.8720768e-08 -380.12484 0 693700 -380.12484 -380.12484 -1.9907118e-08 -4.0591999e-08 -1.3265973e-09 -1.7802756e-08 -380.12484 0 693751 -380.12484 -380.12484 4.1519228e-09 5.3211927e-09 5.621872e-09 1.5127037e-09 -380.12484 0 Loop time of 2.3951 on 1 procs for 1357 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.122581214 -380.124843172 -380.124843172 Force two-norm initial, final = 0.717091 1.38554e-11 Force max component initial, final = 0.541665 4.91141e-12 Final line search alpha, max atom move = 1 4.91141e-12 Iterations, force evaluations = 1357 2714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1147 | 2.1147 | 2.1147 | 0.0 | 88.29 Neigh | 0.070851 | 0.070851 | 0.070851 | 0.0 | 2.96 Comm | 0.054035 | 0.054035 | 0.054035 | 0.0 | 2.26 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.01 Modify | 0.0014133 | 0.0014133 | 0.0014133 | 0.0 | 0.06 Other | | 0.1538 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 Neighbor list builds = 102 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 : 693751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693751 -380.26691 -380.26691 -48.102398 334.91475 172.1261 -651.34805 -380.26691 0 693800 -380.26876 -380.26876 23.015926 -35.124824 59.747956 44.424644 -380.26876 0 693900 -380.26879 -380.26879 0.66794477 1.053323 -0.17408904 1.1246004 -380.26879 0 694000 -380.26879 -380.26879 -0.02722161 -0.0028000058 -0.028522364 -0.05034246 -380.26879 0 694100 -380.26879 -380.26879 -0.0071137217 -0.015756775 0.0013819082 -0.0069662986 -380.26879 0 694128 -380.26879 -380.26879 -0.00018983466 -0.00016567363 -0.00026957846 -0.00013425189 -380.26879 0 Loop time of 0.712388 on 1 procs for 377 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.266911212 -380.26879483 -380.26879483 Force two-norm initial, final = 0.672194 5.73742e-07 Force max component initial, final = 0.569025 2.35483e-07 Final line search alpha, max atom move = 1 2.35483e-07 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61483 | 0.61483 | 0.61483 | 0.0 | 86.31 Neigh | 0.03522 | 0.03522 | 0.03522 | 0.0 | 4.94 Comm | 0.016648 | 0.016648 | 0.016648 | 0.0 | 2.34 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.06 Other | | 0.04515 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35970 ave 35970 max 35970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35970 Ave neighs/atom = 310.086 Neighbor list builds = 47 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 : 694128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694128 -380.39339 -380.39339 -103.91561 153.55496 199.66982 -664.97162 -380.39339 0 694200 -380.39488 -380.39488 -7.646093 -0.12045256 -22.163247 -0.65457988 -380.39488 0 694300 -380.3949 -380.3949 -5.1104075 -3.4788132 -5.5556493 -6.2967599 -380.3949 0 694400 -380.39493 -380.39493 19.140955 17.40536 14.788064 25.229442 -380.39493 0 694500 -380.39494 -380.39494 -0.85511906 -1.5403991 -1.1681939 0.14323576 -380.39494 0 694600 -380.39495 -380.39495 0.012854499 -0.026724554 -0.23122358 0.29651163 -380.39495 0 694700 -380.39495 -380.39495 0.13816734 0.12166361 0.16082325 0.13201518 -380.39495 0 694800 -380.39495 -380.39495 -0.0032858883 -0.11409766 -0.0047747995 0.1090148 -380.39495 0 694900 -380.39495 -380.39495 -2.6944513e-05 0.0010595937 -0.00099232543 -0.00014810184 -380.39495 0 695000 -380.39495 -380.39495 -4.2693683e-08 -8.5767991e-07 8.5844373e-07 -1.2884487e-07 -380.39495 0 695100 -380.39495 -380.39495 1.7488961e-08 2.6626622e-08 1.0029219e-08 1.5811042e-08 -380.39495 0 695200 -380.39495 -380.39495 -3.5098443e-09 -3.2423331e-09 -7.8948918e-09 6.0769206e-10 -380.39495 0 695285 -380.39495 -380.39495 -8.0776604e-10 -1.4862502e-09 -2.0521087e-09 1.1150607e-09 -380.39495 0 Loop time of 2.14916 on 1 procs for 1157 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.393392378 -380.394945177 -380.394945177 Force two-norm initial, final = 0.632436 2.82638e-12 Force max component initial, final = 0.580898 1.79229e-12 Final line search alpha, max atom move = 1 1.79229e-12 Iterations, force evaluations = 1157 2314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8797 | 1.8797 | 1.8797 | 0.0 | 87.46 Neigh | 0.078634 | 0.078634 | 0.078634 | 0.0 | 3.66 Comm | 0.049751 | 0.049751 | 0.049751 | 0.0 | 2.31 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.01 Modify | 0.0012872 | 0.0012872 | 0.0012872 | 0.0 | 0.06 Other | | 0.1396 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 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 : 695285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695285 -380.4978 -380.4978 -129.64805 -12.167262 238.04384 -614.82073 -380.4978 0 695300 -380.49865 -380.49865 -35.709147 -132.83225 84.443795 -58.73899 -380.49865 0 695400 -380.49902 -380.49902 -7.4311355 -5.2485706 -8.6905415 -8.3542944 -380.49902 0 695500 -380.49903 -380.49903 0.085186678 2.294989 -1.2511309 -0.78829804 -380.49903 0 695600 -380.49903 -380.49903 -0.0002656363 -0.058679934 0.010511318 0.047371707 -380.49903 0 695700 -380.49903 -380.49903 -0.00015751698 -0.00017282123 -0.00014060712 -0.0001591226 -380.49903 0 695800 -380.49903 -380.49903 9.5524906e-08 2.2860129e-07 2.2775275e-08 3.5198153e-08 -380.49903 0 695850 -380.49903 -380.49903 7.4702147e-10 -1.0666908e-09 -2.4586519e-09 5.7664071e-09 -380.49903 0 Loop time of 1.01427 on 1 procs for 565 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.497796043 -380.499029467 -380.499029467 Force two-norm initial, final = 0.584638 6.33072e-12 Force max component initial, final = 0.537043 5.03812e-12 Final line search alpha, max atom move = 1 5.03812e-12 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88126 | 0.88126 | 0.88126 | 0.0 | 86.89 Neigh | 0.044846 | 0.044846 | 0.044846 | 0.0 | 4.42 Comm | 0.023497 | 0.023497 | 0.023497 | 0.0 | 2.32 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 0.06 Other | | 0.06395 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36026 ave 36026 max 36026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36026 Ave neighs/atom = 310.569 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 : 695850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695850 -380.57688 -380.57688 -150.96257 -185.76269 258.83354 -525.95857 -380.57688 0 695900 -380.57777 -380.57777 7.0591542 46.222987 -67.846644 42.80112 -380.57777 0 696000 -380.57781 -380.57781 3.9837956 6.0156499 6.895799 -0.96006211 -380.57781 0 696100 -380.57781 -380.57781 0.84748145 -0.2300885 0.63516935 2.1373635 -380.57781 0 696200 -380.57781 -380.57781 1.6406185 1.5293577 1.8587799 1.5337179 -380.57781 0 696295 -380.57781 -380.57781 0.013482697 0.039006183 0.020860316 -0.019418407 -380.57781 0 Loop time of 0.865229 on 1 procs for 445 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.576882399 -380.577812944 -380.577812944 Force two-norm initial, final = 0.543724 4.90506e-05 Force max component initial, final = 0.459376 3.40667e-05 Final line search alpha, max atom move = 1 3.40667e-05 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72848 | 0.72848 | 0.72848 | 0.0 | 84.20 Neigh | 0.060184 | 0.060184 | 0.060184 | 0.0 | 6.96 Comm | 0.021523 | 0.021523 | 0.021523 | 0.0 | 2.49 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00053167 | 0.00053167 | 0.00053167 | 0.0 | 0.06 Other | | 0.05442 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36046 ave 36046 max 36046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36046 Ave neighs/atom = 310.741 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 : 696295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696295 -380.62983 -380.62983 -187.37536 -384.50273 239.29641 -416.91975 -380.62983 0 696300 -380.63003 -380.63003 69.457265 160.35536 364.6536 -316.63717 -380.63003 0 696400 -380.63048 -380.63048 -3.3267325 -1.9666601 -7.8335824 -0.17995517 -380.63048 0 696500 -380.63049 -380.63049 -0.20088887 0.59083944 0.075389482 -1.2688955 -380.63049 0 696600 -380.63049 -380.63049 -0.279123 -0.48022347 -0.86903304 0.51188749 -380.63049 0 696700 -380.63049 -380.63049 0.096724693 0.10999132 0.1071642 0.073018558 -380.63049 0 696798 -380.63049 -380.63049 -0.0054357213 -0.0026021531 -0.011066011 -0.0026389998 -380.63049 0 Loop time of 0.928985 on 1 procs for 503 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.629826095 -380.630486216 -380.630486216 Force two-norm initial, final = 0.542317 1.06976e-05 Force max component initial, final = 0.364098 9.66009e-06 Final line search alpha, max atom move = 1 9.66009e-06 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8103 | 0.8103 | 0.8103 | 0.0 | 87.22 Neigh | 0.037166 | 0.037166 | 0.037166 | 0.0 | 4.00 Comm | 0.021408 | 0.021408 | 0.021408 | 0.0 | 2.30 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.06 Other | | 0.05947 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36074 ave 36074 max 36074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36074 Ave neighs/atom = 310.983 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 : 696798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696798 -380.65807 -380.65807 -200.11152 -536.28446 213.01042 -277.06053 -380.65807 0 696800 -380.65818 -380.65818 -37.604193 -42.545601 -48.8515 -21.415478 -380.65818 0 696900 -380.65846 -380.65846 -5.835298 -0.4630899 -4.0750609 -12.967743 -380.65846 0 697000 -380.65847 -380.65847 2.4722 4.4934745 6.5134608 -3.5903354 -380.65847 0 697100 -380.65847 -380.65847 0.5052414 0.75828611 0.67639176 0.08104632 -380.65847 0 697200 -380.65847 -380.65847 -0.21366562 -0.24167335 -0.22086736 -0.17845616 -380.65847 0 697300 -380.65847 -380.65847 0.001633411 -0.043127355 -0.036712673 0.084740262 -380.65847 0 697400 -380.65847 -380.65847 -0.0048641373 -0.0035058142 -0.0030751671 -0.0080114307 -380.65847 0 697500 -380.65847 -380.65847 -0.00081565784 -0.0006148901 -0.00073314801 -0.0010989354 -380.65847 0 697600 -380.65847 -380.65847 -3.8452047e-08 9.4101355e-09 -9.670255e-08 -2.8063727e-08 -380.65847 0 697700 -380.65847 -380.65847 2.2569876e-08 2.9952901e-08 2.1643626e-08 1.6113102e-08 -380.65847 0 697729 -380.65847 -380.65847 -9.1010719e-10 -8.3964526e-10 -3.1263667e-10 -1.5780396e-09 -380.65847 0 Loop time of 1.66525 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 = -380.658066131 -380.658467445 -380.658467445 Force two-norm initial, final = 0.561648 2.17221e-12 Force max component initial, final = 0.468272 1.37784e-12 Final line search alpha, max atom move = 1 1.37784e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4762 | 1.4762 | 1.4762 | 0.0 | 88.65 Neigh | 0.04176 | 0.04176 | 0.04176 | 0.0 | 2.51 Comm | 0.03775 | 0.03775 | 0.03775 | 0.0 | 2.27 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.0011282 | 0.0011282 | 0.0011282 | 0.0 | 0.07 Other | | 0.1082 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 697729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697729 -380.66251 -380.66251 -135.25163 -541.44535 233.28529 -97.594842 -380.66251 0 697800 -380.66269 -380.66269 -5.4002365 -5.9483491 -5.6279675 -4.6243928 -380.66269 0 697900 -380.66269 -380.66269 0.90655712 -0.82238387 -2.2723565 5.8144117 -380.66269 0 698000 -380.6627 -380.6627 -2.7177956 -2.7912069 -3.1585831 -2.2035968 -380.6627 0 698100 -380.6627 -380.6627 -0.47762469 -0.57156372 -0.37946377 -0.48184658 -380.6627 0 698200 -380.6627 -380.6627 0.0049917601 0.0024678819 -0.012924632 0.02543203 -380.6627 0 698300 -380.6627 -380.6627 -0.0013385473 -0.0011925895 -0.00056450447 -0.0022585478 -380.6627 0 698400 -380.6627 -380.6627 1.7780775e-07 4.0111248e-07 4.0889725e-07 -2.7658647e-07 -380.6627 0 698500 -380.6627 -380.6627 6.303428e-09 -5.9585356e-08 5.9517016e-08 1.8978624e-08 -380.6627 0 698600 -380.6627 -380.6627 3.4676246e-08 3.5145957e-08 1.8097114e-08 5.0785666e-08 -380.6627 0 698700 -380.6627 -380.6627 4.8603532e-10 8.0528698e-10 1.0853199e-09 -4.3250087e-10 -380.6627 0 698705 -380.6627 -380.6627 -1.1443019e-10 1.2307653e-09 -2.6195402e-10 -1.3121018e-09 -380.6627 0 Loop time of 1.73895 on 1 procs for 976 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.662513842 -380.662696113 -380.662696113 Force two-norm initial, final = 0.522648 2.01231e-12 Force max component initial, final = 0.472707 1.14543e-12 Final line search alpha, max atom move = 1 1.14543e-12 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5689 | 1.5689 | 1.5689 | 0.0 | 90.22 Neigh | 0.014655 | 0.014655 | 0.014655 | 0.0 | 0.84 Comm | 0.038036 | 0.038036 | 0.038036 | 0.0 | 2.19 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Modify | 0.0010142 | 0.0010142 | 0.0010142 | 0.0 | 0.06 Other | | 0.1161 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 698705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698705 -380.64323 -380.64323 -20.304953 -421.4271 276.32978 84.182462 -380.64323 0 698800 -380.64334 -380.64334 -9.7180673 -11.56091 -10.696249 -6.897042 -380.64334 0 698900 -380.64334 -380.64334 0.15332323 0.14046342 0.0019672424 0.31753905 -380.64334 0 699000 -380.64334 -380.64334 0.04954762 0.094090751 0.057445168 -0.0028930575 -380.64334 0 699100 -380.64334 -380.64334 0.0033654461 0.0021565595 0.0040456115 0.0038941674 -380.64334 0 699200 -380.64334 -380.64334 0.0004135412 0.00043161374 0.00036981518 0.00043919469 -380.64334 0 699300 -380.64334 -380.64334 4.1542263e-05 1.5664029e-05 -2.2891936e-06 0.00011125195 -380.64334 0 699400 -380.64334 -380.64334 1.9390206e-05 1.8158676e-05 2.8617202e-05 1.139474e-05 -380.64334 0 699500 -380.64334 -380.64334 1.4271988e-08 2.0988327e-08 1.7680486e-08 4.1471494e-09 -380.64334 0 699527 -380.64334 -380.64334 -4.408026e-09 -3.5601676e-09 -4.9578677e-09 -4.7060428e-09 -380.64334 0 Loop time of 1.4528 on 1 procs for 822 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.643225128 -380.643337821 -380.643337821 Force two-norm initial, final = 0.446251 1.03737e-11 Force max component initial, final = 0.367891 4.32694e-12 Final line search alpha, max atom move = 1 4.32694e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3141 | 1.3141 | 1.3141 | 0.0 | 90.45 Neigh | 0.0082538 | 0.0082538 | 0.0082538 | 0.0 | 0.57 Comm | 0.032521 | 0.032521 | 0.032521 | 0.0 | 2.24 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00086737 | 0.00086737 | 0.00086737 | 0.0 | 0.06 Other | | 0.09688 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 699527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699527 -380.60131 -380.60131 113.56941 -242.62756 320.70983 262.62597 -380.60131 0 699600 -380.60152 -380.60152 11.314192 12.306179 15.989038 5.6473602 -380.60152 0 699700 -380.60152 -380.60152 -0.04122272 -0.11470345 -0.089835007 0.080870294 -380.60152 0 699800 -380.60152 -380.60152 -0.011510889 -0.01093902 -0.035427018 0.011833371 -380.60152 0 699900 -380.60152 -380.60152 -0.047002959 -0.0031287684 -0.099127127 -0.038752982 -380.60152 0 700000 -380.60152 -380.60152 -0.0026701301 -0.0032911458 -0.0029259842 -0.0017932604 -380.60152 0 700100 -380.60152 -380.60152 -1.2669676e-06 -5.0221419e-06 3.1415427e-06 -1.9203035e-06 -380.60152 0 700200 -380.60152 -380.60152 -9.458742e-07 -1.3470056e-06 -2.7450418e-06 1.2544248e-06 -380.60152 0 700300 -380.60152 -380.60152 -2.2214451e-07 -4.8962144e-07 7.0577348e-08 -2.4738943e-07 -380.60152 0 700351 -380.60152 -380.60152 5.7118169e-09 2.6547705e-09 1.0574353e-08 3.9063272e-09 -380.60152 0 Loop time of 1.51818 on 1 procs for 824 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.601312774 -380.601518638 -380.601518638 Force two-norm initial, final = 0.420743 1.02209e-11 Force max component initial, final = 0.279965 9.22973e-12 Final line search alpha, max atom move = 1 9.22973e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3489 | 1.3489 | 1.3489 | 0.0 | 88.85 Neigh | 0.032156 | 0.032156 | 0.032156 | 0.0 | 2.12 Comm | 0.034065 | 0.034065 | 0.034065 | 0.0 | 2.24 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00094104 | 0.00094104 | 0.00094104 | 0.0 | 0.06 Other | | 0.1019 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36062 ave 36062 max 36062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36062 Ave neighs/atom = 310.879 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 : 700351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700351 -380.54115 -380.54115 235.23538 -92.407387 342.35293 455.76059 -380.54115 0 700400 -380.5417 -380.5417 -37.353026 -20.390197 -27.066527 -64.602353 -380.5417 0 700500 -380.54174 -380.54174 12.512027 9.2859287 19.494443 8.755709 -380.54174 0 700600 -380.54174 -380.54174 1.7038494 0.95717074 2.5198347 1.6345428 -380.54174 0 700700 -380.54174 -380.54174 -0.05253853 -0.10465401 -0.028502036 -0.024459543 -380.54174 0 700800 -380.54174 -380.54174 -0.011328139 -0.010270765 -0.011437876 -0.012275777 -380.54174 0 700900 -380.54174 -380.54174 -4.554895e-05 -8.124357e-06 -7.5856063e-05 -5.2666431e-05 -380.54174 0 701000 -380.54174 -380.54174 -7.7550842e-09 7.7216942e-08 -6.8799828e-08 -3.1682366e-08 -380.54174 0 701100 -380.54174 -380.54174 1.5673189e-09 1.9113441e-09 4.0930317e-10 2.3813094e-09 -380.54174 0 701174 -380.54174 -380.54174 -7.0846383e-10 -2.7150961e-09 7.2220568e-10 -1.3250104e-10 -380.54174 0 Loop time of 1.53023 on 1 procs for 823 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.541152889 -380.541741153 -380.541741153 Force two-norm initial, final = 0.509818 3.61268e-12 Force max component initial, final = 0.397886 2.37106e-12 Final line search alpha, max atom move = 1 2.37106e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3164 | 1.3164 | 1.3164 | 0.0 | 86.03 Neigh | 0.080027 | 0.080027 | 0.080027 | 0.0 | 5.23 Comm | 0.035886 | 0.035886 | 0.035886 | 0.0 | 2.35 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.06 Other | | 0.09688 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36026 ave 36026 max 36026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36026 Ave neighs/atom = 310.569 Neighbor list builds = 110 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 701174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701174 -380.47117 -380.47117 278.92375 -90.663219 317.23398 610.20049 -380.47117 0 701200 -380.47229 -380.47229 0.99993756 -7.9673563 5.4710847 5.4960843 -380.47229 0 701300 -380.47237 -380.47237 2.4871687 1.4733478 0.60151992 5.3866384 -380.47237 0 701400 -380.47237 -380.47237 0.13887918 0.72532196 0.78885344 -1.0975379 -380.47237 0 701500 -380.47238 -380.47238 -0.96199117 -2.0667826 -1.8085169 0.98932598 -380.47238 0 701600 -380.47238 -380.47238 0.013027147 0.011217354 0.01582686 0.012037228 -380.47238 0 701700 -380.47238 -380.47238 0.00014652127 0.00042353372 -0.00039150074 0.00040753082 -380.47238 0 701800 -380.47238 -380.47238 -2.9725901e-05 -2.7835294e-05 -8.5253439e-05 2.391103e-05 -380.47238 0 701900 -380.47238 -380.47238 -4.2441884e-08 -2.0389729e-06 -1.3082025e-06 3.2198498e-06 -380.47238 0 702000 -380.47238 -380.47238 2.2533695e-08 -8.6235319e-09 -4.4846347e-08 1.2107096e-07 -380.47238 0 702043 -380.47238 -380.47238 2.7985508e-08 1.696656e-08 1.9672107e-08 4.7317856e-08 -380.47238 0 Loop time of 1.54726 on 1 procs for 869 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.471169267 -380.472375477 -380.472375477 Force two-norm initial, final = 0.616402 4.7276e-11 Force max component initial, final = 0.532795 4.1313e-11 Final line search alpha, max atom move = 1 4.1313e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3644 | 1.3644 | 1.3644 | 0.0 | 88.18 Neigh | 0.047091 | 0.047091 | 0.047091 | 0.0 | 3.04 Comm | 0.035108 | 0.035108 | 0.035108 | 0.0 | 2.27 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.00095701 | 0.00095701 | 0.00095701 | 0.0 | 0.06 Other | | 0.09952 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36010 ave 36010 max 36010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36010 Ave neighs/atom = 310.431 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 : 702043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702043 -380.4008 -380.4008 232.8458 -198.8648 265.0863 632.31589 -380.4008 0 702100 -380.40219 -380.40219 35.895952 -11.435507 24.797174 94.32619 -380.40219 0 702200 -380.40222 -380.40222 0.31703589 0.24437395 0.29880089 0.40793285 -380.40222 0 702300 -380.40222 -380.40222 -0.026032191 -0.10554689 -0.26854206 0.29599237 -380.40222 0 702400 -380.40222 -380.40222 -0.017919986 -0.53849304 0.19260566 0.29212742 -380.40222 0 702500 -380.40222 -380.40222 0.0664425 0.2376012 -0.040709842 0.0024361371 -380.40222 0 702600 -380.40222 -380.40222 -0.0046825544 -0.011269683 -0.020780753 0.018002773 -380.40222 0 702681 -380.40222 -380.40222 -0.0066703611 -0.0042496675 -0.009361632 -0.0063997838 -380.40222 0 Loop time of 1.23017 on 1 procs for 638 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.400797402 -380.402222703 -380.402222703 Force two-norm initial, final = 0.635593 1.1241e-05 Force max component initial, final = 0.552207 8.17637e-06 Final line search alpha, max atom move = 1 8.17637e-06 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0388 | 1.0388 | 1.0388 | 0.0 | 84.44 Neigh | 0.083297 | 0.083297 | 0.083297 | 0.0 | 6.77 Comm | 0.029531 | 0.029531 | 0.029531 | 0.0 | 2.40 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.06 Other | | 0.07771 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35978 ave 35978 max 35978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35978 Ave neighs/atom = 310.155 Neighbor list builds = 116 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 : 702681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702681 -380.33709 -380.33709 113.21424 -380.7253 198.37122 521.9968 -380.33709 0 702700 -380.33799 -380.33799 -11.220847 2.4371505 -44.766617 8.6669246 -380.33799 0 702800 -380.33812 -380.33812 -0.83409864 -2.9230069 -0.097012648 0.51772361 -380.33812 0 702900 -380.33812 -380.33812 -0.021568772 -0.066745781 0.21199359 -0.20995413 -380.33812 0 703000 -380.33812 -380.33812 -0.0079086882 -0.00014964859 -0.044463789 0.020887373 -380.33812 0 703100 -380.33812 -380.33812 -0.00040777091 -0.0005248818 -0.00052167964 -0.0001767513 -380.33812 0 703200 -380.33812 -380.33812 -7.5313061e-08 -1.1685901e-06 -1.5128198e-06 2.4554707e-06 -380.33812 0 703300 -380.33812 -380.33812 -1.0320741e-08 1.8100328e-08 -2.4414465e-08 -2.4648085e-08 -380.33812 0 703329 -380.33812 -380.33812 1.4406869e-09 3.6751715e-11 1.8723022e-09 2.4130066e-09 -380.33812 0 Loop time of 1.20552 on 1 procs for 648 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.337085683 -380.338119214 -380.338119214 Force two-norm initial, final = 0.598904 3.54378e-12 Force max component initial, final = 0.45594 2.10728e-12 Final line search alpha, max atom move = 1 2.10728e-12 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0661 | 1.0661 | 1.0661 | 0.0 | 88.44 Neigh | 0.030228 | 0.030228 | 0.030228 | 0.0 | 2.51 Comm | 0.027597 | 0.027597 | 0.027597 | 0.0 | 2.29 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.06 Other | | 0.08064 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35962 ave 35962 max 35962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35962 Ave neighs/atom = 310.017 Neighbor list builds = 41 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 703329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703329 -380.28523 -380.28523 24.153572 -421.0079 126.34811 367.12051 -380.28523 0 703400 -380.28576 -380.28576 -5.3361934 -10.768034 -15.80039 10.559844 -380.28576 0 703500 -380.28577 -380.28577 -3.4177468 -6.8851019 -1.7859791 -1.5821594 -380.28577 0 703600 -380.28577 -380.28577 0.81257126 1.8894797 1.1282809 -0.58004683 -380.28577 0 703700 -380.28577 -380.28577 -0.26844827 -1.1319781 0.65150269 -0.32486941 -380.28577 0 703800 -380.28577 -380.28577 -0.0061409941 -0.0091605578 -0.0054947267 -0.0037676979 -380.28577 0 703871 -380.28577 -380.28577 0.0036624128 0.00053300937 0.0065122714 0.0039419576 -380.28577 0 Loop time of 1.02672 on 1 procs for 542 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.285233052 -380.285768467 -380.285768467 Force two-norm initial, final = 0.504925 6.69859e-06 Force max component initial, final = 0.367764 5.68838e-06 Final line search alpha, max atom move = 1 5.68838e-06 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8922 | 0.8922 | 0.8922 | 0.0 | 86.90 Neigh | 0.041712 | 0.041712 | 0.041712 | 0.0 | 4.06 Comm | 0.024024 | 0.024024 | 0.024024 | 0.0 | 2.34 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 0.06 Other | | 0.06807 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5963 ave 5963 max 5963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 Neighbor list builds = 57 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 703871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703871 -380.25202 -380.25202 -8.4892183 -272.06138 54.040368 192.55336 -380.25202 0 703900 -380.25217 -380.25217 -8.7117501 -31.171869 -0.62544722 5.6620655 -380.25217 0 704000 -380.25218 -380.25218 -0.08731452 0.19079975 -0.60545422 0.15271091 -380.25218 0 704100 -380.25218 -380.25218 0.037644747 0.020015524 0.051132584 0.041786133 -380.25218 0 704200 -380.25218 -380.25218 0.0013755537 0.0017633603 0.0020526498 0.00031065098 -380.25218 0 704300 -380.25218 -380.25218 -1.4733699e-07 -2.7637841e-06 -4.0602018e-06 6.381975e-06 -380.25218 0 704400 -380.25218 -380.25218 6.3343118e-08 -1.3304167e-07 2.3771598e-07 8.5355044e-08 -380.25218 0 704477 -380.25218 -380.25218 4.2332118e-09 2.7602078e-09 8.515976e-09 1.4234515e-09 -380.25218 0 Loop time of 1.06138 on 1 procs for 606 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.25202024 -380.252184335 -380.252184335 Force two-norm initial, final = 0.29714 9.41847e-12 Force max component initial, final = 0.237661 7.43887e-12 Final line search alpha, max atom move = 1 7.43887e-12 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94799 | 0.94799 | 0.94799 | 0.0 | 89.32 Neigh | 0.018076 | 0.018076 | 0.018076 | 0.0 | 1.70 Comm | 0.024141 | 0.024141 | 0.024141 | 0.0 | 2.27 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.06 Other | | 0.07044 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 704477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704477 -380.24245 -380.24245 -32.314485 -62.421172 -23.495668 -11.026616 -380.24245 0 704500 -380.24247 -380.24247 2.2300718 3.512491 2.4204161 0.75730812 -380.24247 0 704600 -380.24247 -380.24247 -0.37997345 -0.1416183 -0.84421538 -0.15408668 -380.24247 0 704700 -380.24247 -380.24247 0.062186341 0.43703018 -0.15507901 -0.095392148 -380.24247 0 704800 -380.24247 -380.24247 0.060979735 0.085636428 0.0034178105 0.093884968 -380.24247 0 704900 -380.24247 -380.24247 3.1891485e-05 -0.001831233 -0.0018178227 0.0037447301 -380.24247 0 705000 -380.24247 -380.24247 -0.00016443444 -0.0003203745 4.7948991e-05 -0.0002208778 -380.24247 0 705100 -380.24247 -380.24247 2.2445077e-06 7.3299631e-07 2.9397244e-06 3.0608024e-06 -380.24247 0 705177 -380.24247 -380.24247 -4.6692135e-09 -1.0961054e-08 -1.1499392e-09 -1.8966476e-09 -380.24247 0 Loop time of 1.24551 on 1 procs for 700 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.242448601 -380.242474965 -380.242474965 Force two-norm initial, final = 0.0607832 1.14942e-11 Force max component initial, final = 0.0545286 9.57521e-12 Final line search alpha, max atom move = 1 9.57521e-12 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1211 | 1.1211 | 1.1211 | 0.0 | 90.01 Neigh | 0.010845 | 0.010845 | 0.010845 | 0.0 | 0.87 Comm | 0.027644 | 0.027644 | 0.027644 | 0.0 | 2.22 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.06 Other | | 0.08502 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 705177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705177 -380.25728 -380.25728 -55.700269 146.09013 -100.7043 -212.48664 -380.25728 0 705200 -380.25746 -380.25746 -7.8666156 2.1608933 -10.915868 -14.844872 -380.25746 0 705300 -380.25748 -380.25748 4.5320914 6.3201597 4.4731831 2.8029314 -380.25748 0 705400 -380.25749 -380.25749 0.787758 0.51066224 0.82958932 1.0230224 -380.25749 0 705500 -380.25749 -380.25749 -0.011644927 -0.023743871 -0.010253466 -0.00093744526 -380.25749 0 705600 -380.25749 -380.25749 -0.0015819925 -0.001857455 -0.001374132 -0.0015143906 -380.25749 0 705620 -380.25749 -380.25749 -3.5439519e-05 0.00025847637 7.6000615e-05 -0.00044079554 -380.25749 0 Loop time of 0.788406 on 1 procs for 443 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.257283896 -380.257486052 -380.257486052 Force two-norm initial, final = 0.245654 1.20432e-06 Force max component initial, final = 0.185615 3.85073e-07 Final line search alpha, max atom move = 1 3.85073e-07 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6826 | 0.6826 | 0.6826 | 0.0 | 86.58 Neigh | 0.035795 | 0.035795 | 0.035795 | 0.0 | 4.54 Comm | 0.018347 | 0.018347 | 0.018347 | 0.0 | 2.33 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00046515 | 0.00046515 | 0.00046515 | 0.0 | 0.06 Other | | 0.05107 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 705620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705620 -380.29335 -380.29335 -93.808334 283.77235 -174.74262 -390.45473 -380.29335 0 705700 -380.29397 -380.29397 -22.441513 -29.512426 -13.327713 -24.484399 -380.29397 0 705800 -380.29397 -380.29397 -5.9128459 -6.15292 -10.016539 -1.5690786 -380.29397 0 705900 -380.29397 -380.29397 1.2063944 1.774243 1.4120158 0.43292433 -380.29397 0 706000 -380.29397 -380.29397 -0.12355766 -0.45736533 -0.62549266 0.71218502 -380.29397 0 706100 -380.29397 -380.29397 0.032075351 0.016718114 0.063937879 0.015570061 -380.29397 0 706200 -380.29397 -380.29397 0.00067585562 -0.0021527294 0.010182191 -0.0060018948 -380.29397 0 706300 -380.29397 -380.29397 -0.0011261118 -0.0011710828 -0.0024761955 0.00026894283 -380.29397 0 706400 -380.29397 -380.29397 0.0019774573 0.0024745374 0.0019940439 0.0014637907 -380.29397 0 706500 -380.29397 -380.29397 4.8483364e-05 6.1988243e-05 2.7914574e-05 5.5547273e-05 -380.29397 0 706600 -380.29397 -380.29397 1.1931521e-06 1.2750273e-06 1.0782642e-06 1.2261647e-06 -380.29397 0 706700 -380.29397 -380.29397 -1.3949788e-08 -1.6446189e-08 -1.3256124e-08 -1.2147051e-08 -380.29397 0 706762 -380.29397 -380.29397 5.1959832e-09 2.32305e-10 2.4113517e-09 1.2944293e-08 -380.29397 0 Loop time of 1.99497 on 1 procs for 1142 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.293346497 -380.293974924 -380.293974924 Force two-norm initial, final = 0.454807 1.54767e-11 Force max component initial, final = 0.341059 1.1308e-11 Final line search alpha, max atom move = 1 1.1308e-11 Iterations, force evaluations = 1142 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7672 | 1.7672 | 1.7672 | 0.0 | 88.58 Neigh | 0.049228 | 0.049228 | 0.049228 | 0.0 | 2.47 Comm | 0.045614 | 0.045614 | 0.045614 | 0.0 | 2.29 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.01 Modify | 0.0011697 | 0.0011697 | 0.0011697 | 0.0 | 0.06 Other | | 0.1315 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 706762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706762 -380.34596 -380.34596 -191.4461 229.97585 -250.88178 -553.43236 -380.34596 0 706800 -380.34706 -380.34706 -16.837768 8.6319211 -5.9678976 -53.177328 -380.34706 0 706900 -380.34718 -380.34718 -3.3879343 -1.5783015 -3.4391255 -5.1463759 -380.34718 0 707000 -380.34718 -380.34718 1.5616009 1.379727 1.7326836 1.5723921 -380.34718 0 707100 -380.34718 -380.34718 0.2980358 0.51833686 0.72644311 -0.35067257 -380.34718 0 707200 -380.34718 -380.34718 0.047318274 -0.035262498 0.120251 0.05696632 -380.34718 0 707300 -380.34718 -380.34718 0.033750304 -0.024602986 0.036283503 0.089570396 -380.34718 0 707400 -380.34718 -380.34718 0.00045625149 0.0015749337 -0.00022099684 1.4817623e-05 -380.34718 0 707500 -380.34718 -380.34718 -9.7168779e-07 -8.8477884e-07 -1.197819e-06 -8.3246557e-07 -380.34718 0 707600 -380.34718 -380.34718 -4.7223308e-08 -9.0658057e-09 -9.9340451e-08 -3.3263668e-08 -380.34718 0 707664 -380.34718 -380.34718 1.0321198e-08 1.3824142e-08 4.5608611e-09 1.2578589e-08 -380.34718 0 Loop time of 1.60041 on 1 procs for 902 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.345959238 -380.347176984 -380.347176984 Force two-norm initial, final = 0.577901 1.7166e-11 Force max component initial, final = 0.483375 1.20701e-11 Final line search alpha, max atom move = 1 1.20701e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3901 | 1.3901 | 1.3901 | 0.0 | 86.86 Neigh | 0.067035 | 0.067035 | 0.067035 | 0.0 | 4.19 Comm | 0.037718 | 0.037718 | 0.037718 | 0.0 | 2.36 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.01 Modify | 0.00095987 | 0.00095987 | 0.00095987 | 0.0 | 0.06 Other | | 0.1044 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35954 ave 35954 max 35954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35954 Ave neighs/atom = 309.948 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 : 707664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707664 -380.41045 -380.41045 -271.17486 134.63528 -319.35598 -628.80389 -380.41045 0 707700 -380.41183 -380.41183 -3.6567166 -46.778776 2.5701411 33.238485 -380.41183 0 707800 -380.41193 -380.41193 -1.013455 -3.5472631 -1.1718706 1.6787687 -380.41193 0 707900 -380.41193 -380.41193 -0.19680819 -0.37168394 0.098128808 -0.31686943 -380.41193 0 708000 -380.41193 -380.41193 -0.0086378671 -0.011985565 -0.0071783732 -0.0067496633 -380.41193 0 708100 -380.41193 -380.41193 0.00032150778 -0.00053226119 0.0015597613 -6.2976768e-05 -380.41193 0 708200 -380.41193 -380.41193 1.0160078e-06 1.5690993e-06 2.5429678e-06 -1.0640436e-06 -380.41193 0 708300 -380.41193 -380.41193 1.9043685e-06 4.0916566e-06 5.1822473e-06 -3.5607985e-06 -380.41193 0 708400 -380.41193 -380.41193 6.0257637e-08 5.8007967e-08 6.971732e-08 5.3047623e-08 -380.41193 0 708500 -380.41193 -380.41193 8.6382366e-09 4.4462228e-09 -1.2217395e-09 2.2690227e-08 -380.41193 0 708567 -380.41193 -380.41193 -6.5144815e-09 -9.8790493e-09 -5.3043011e-09 -4.3600941e-09 -380.41193 0 Loop time of 1.57226 on 1 procs for 903 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.410454052 -380.411929801 -380.411929801 Force two-norm initial, final = 0.63925 1.07213e-11 Force max component initial, final = 0.549115 8.6239e-12 Final line search alpha, max atom move = 1 8.6239e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3842 | 1.3842 | 1.3842 | 0.0 | 88.04 Neigh | 0.045584 | 0.045584 | 0.045584 | 0.0 | 2.90 Comm | 0.036773 | 0.036773 | 0.036773 | 0.0 | 2.34 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.00092673 | 0.00092673 | 0.00092673 | 0.0 | 0.06 Other | | 0.1045 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 708567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708567 -380.47826 -380.47826 -267.35018 120.56735 -377.22731 -545.39058 -380.47826 0 708600 -380.47917 -380.47917 -1.4209617 9.9197106 -9.3884079 -4.7941877 -380.47917 0 708700 -380.47927 -380.47927 -16.833879 -11.614698 -16.587392 -22.299549 -380.47927 0 708800 -380.47927 -380.47927 -1.0278286 0.00015522493 -3.3797037 0.29606269 -380.47927 0 708900 -380.47927 -380.47927 0.02715087 0.024092325 0.051433866 0.0059264208 -380.47927 0 709000 -380.47927 -380.47927 -0.0018248814 -0.0033927144 0.0031156976 -0.0051976272 -380.47927 0 709100 -380.47927 -380.47927 2.0668181e-06 -1.0634561e-06 1.8616196e-06 5.4022907e-06 -380.47927 0 709200 -380.47927 -380.47927 3.9706882e-07 3.7723275e-07 7.6356681e-07 5.0406889e-08 -380.47927 0 709266 -380.47927 -380.47927 -1.0338328e-08 -3.0786605e-08 4.2088851e-09 -4.4372641e-09 -380.47927 0 Loop time of 1.22813 on 1 procs for 699 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.47826355 -380.479271412 -380.479271412 Force two-norm initial, final = 0.597689 3.19519e-11 Force max component initial, final = 0.476173 2.68694e-11 Final line search alpha, max atom move = 1 2.68694e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.058 | 1.058 | 1.058 | 0.0 | 86.15 Neigh | 0.060134 | 0.060134 | 0.060134 | 0.0 | 4.90 Comm | 0.029685 | 0.029685 | 0.029685 | 0.0 | 2.42 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.06 Other | | 0.07932 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 709266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709266 -380.53729 -380.53729 -166.69061 233.75222 -398.27389 -335.55016 -380.53729 0 709300 -380.53765 -380.53765 2.1117908 2.8316791 11.519681 -8.0159881 -380.53765 0 709400 -380.53767 -380.53767 -0.021957767 0.88826493 -0.2051035 -0.74903473 -380.53767 0 709500 -380.53767 -380.53767 0.015205219 -0.021493939 0.041186107 0.02592349 -380.53767 0 709600 -380.53767 -380.53767 0.0033972981 0.00051929025 0.00018306985 0.0094895343 -380.53767 0 709700 -380.53767 -380.53767 -1.0517784e-05 2.013185e-05 3.8250724e-05 -8.9935925e-05 -380.53767 0 709796 -380.53767 -380.53767 -9.5889457e-08 1.8225287e-09 -2.4168828e-07 -4.7802619e-08 -380.53767 0 Loop time of 0.943798 on 1 procs for 530 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.537292444 -380.537669217 -380.537669217 Force two-norm initial, final = 0.501553 2.22129e-10 Force max component initial, final = 0.347663 2.11002e-10 Final line search alpha, max atom move = 1 2.11002e-10 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82341 | 0.82341 | 0.82341 | 0.0 | 87.24 Neigh | 0.034212 | 0.034212 | 0.034212 | 0.0 | 3.62 Comm | 0.022418 | 0.022418 | 0.022418 | 0.0 | 2.38 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 0.06 Other | | 0.06309 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 709796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709796 -380.57685 -380.57685 -25.144455 423.26252 -371.81408 -126.88181 -380.57685 0 709800 -380.57696 -380.57696 61.03868 51.397846 56.594054 75.124139 -380.57696 0 709900 -380.577 -380.577 1.1852467 5.2896138 -0.70951749 -1.0243563 -380.577 0 710000 -380.577 -380.577 0.019133581 -0.21824143 0.13463914 0.14100303 -380.577 0 710100 -380.577 -380.577 -0.22670182 -0.1096952 -0.31419775 -0.25621251 -380.577 0 710200 -380.577 -380.577 -0.00013373951 -0.00075739512 0.0005505673 -0.00019439072 -380.577 0 710300 -380.577 -380.577 -8.38137e-07 1.2266536e-07 -2.58167e-06 -5.5406343e-08 -380.577 0 710312 -380.577 -380.577 -4.1801607e-07 -3.8596369e-06 -1.6524777e-06 4.2580663e-06 -380.577 0 Loop time of 0.886803 on 1 procs for 516 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.576846085 -380.577002656 -380.577002656 Force two-norm initial, final = 0.504396 6.17141e-09 Force max component initial, final = 0.369435 3.71671e-09 Final line search alpha, max atom move = 1 3.71671e-09 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78685 | 0.78685 | 0.78685 | 0.0 | 88.73 Neigh | 0.019212 | 0.019212 | 0.019212 | 0.0 | 2.17 Comm | 0.020293 | 0.020293 | 0.020293 | 0.0 | 2.29 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 0.06 Other | | 0.05975 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 710312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710312 -380.59181 -380.59181 103.97838 576.99985 -325.45963 60.3949 -380.59181 0 710400 -380.59199 -380.59199 0.13518994 -0.75885607 1.7145841 -0.55015822 -380.59199 0 710500 -380.59199 -380.59199 0.088397715 0.087166402 0.10297018 0.075056564 -380.59199 0 710600 -380.59199 -380.59199 0.017397231 0.0014058419 0.018209317 0.032576534 -380.59199 0 710700 -380.59199 -380.59199 0.00024758468 -0.00019483913 -0.00037310853 0.0013107017 -380.59199 0 710800 -380.59199 -380.59199 2.2750931e-08 1.7010429e-07 -2.179057e-07 1.160542e-07 -380.59199 0 710839 -380.59199 -380.59199 6.1812382e-08 2.9834932e-07 -8.5939668e-08 -2.6972503e-08 -380.59199 0 Loop time of 0.893946 on 1 procs for 527 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.591811832 -380.591990335 -380.591990335 Force two-norm initial, final = 0.580989 2.72774e-10 Force max component initial, final = 0.503612 2.6032e-10 Final line search alpha, max atom move = 1 2.6032e-10 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80291 | 0.80291 | 0.80291 | 0.0 | 89.82 Neigh | 0.0096304 | 0.0096304 | 0.0096304 | 0.0 | 1.08 Comm | 0.020301 | 0.020301 | 0.020301 | 0.0 | 2.27 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.06 Other | | 0.06044 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 710839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710839 -380.58099 -380.58099 195.11427 634.52558 -282.41664 233.23387 -380.58099 0 710900 -380.58132 -380.58132 2.5503327 7.543374 13.5176 -13.409976 -380.58132 0 711000 -380.58133 -380.58133 -0.36454893 -1.4756921 -0.47450484 0.85655019 -380.58133 0 711100 -380.58133 -380.58133 -0.48757476 0.3796348 -0.87737735 -0.96498173 -380.58133 0 711200 -380.58133 -380.58133 -0.36392266 0.8218261 1.752116 -3.6657101 -380.58133 0 711300 -380.58133 -380.58133 0.24083611 0.23297225 0.21431961 0.27521648 -380.58133 0 711400 -380.58133 -380.58133 -3.480761e-05 -0.0001363074 -0.00016366947 0.00019555404 -380.58133 0 711500 -380.58133 -380.58133 -3.6616195e-05 -5.085216e-05 8.5079448e-05 -0.00014407587 -380.58133 0 711600 -380.58133 -380.58133 -1.6371509e-07 -2.0164706e-06 1.9372939e-06 -4.1196852e-07 -380.58133 0 711700 -380.58133 -380.58133 2.5690693e-10 -8.3840739e-10 -3.235528e-10 1.932681e-09 -380.58133 0 711758 -380.58133 -380.58133 3.3014998e-09 1.9452962e-09 2.8563378e-09 5.1028655e-09 -380.58133 0 Loop time of 1.64074 on 1 procs for 919 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.580991385 -380.5813294 -380.5813294 Force two-norm initial, final = 0.641059 5.68477e-12 Force max component initial, final = 0.553859 4.45447e-12 Final line search alpha, max atom move = 1 4.45447e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4626 | 1.4626 | 1.4626 | 0.0 | 89.14 Neigh | 0.025084 | 0.025084 | 0.025084 | 0.0 | 1.53 Comm | 0.038077 | 0.038077 | 0.038077 | 0.0 | 2.32 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.0010481 | 0.0010481 | 0.0010481 | 0.0 | 0.06 Other | | 0.1137 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 711758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711758 -380.5449 -380.5449 218.48768 557.77674 -266.85042 364.53671 -380.5449 0 711800 -380.54544 -380.54544 12.790168 4.9822536 30.273186 3.1150633 -380.54544 0 711900 -380.54546 -380.54546 1.6590823 2.5107689 1.5491684 0.91730952 -380.54546 0 712000 -380.54546 -380.54546 -0.40689054 -0.35553704 -1.3170216 0.45188699 -380.54546 0 712100 -380.54546 -380.54546 -0.020649376 -0.12122828 0.37280103 -0.31352088 -380.54546 0 712200 -380.54546 -380.54546 0.0055294393 0.013010637 1.2856487e-05 0.0035648244 -380.54546 0 712300 -380.54546 -380.54546 0.0099439203 0.013034235 0.010417428 0.0063800986 -380.54546 0 712400 -380.54546 -380.54546 2.0660153e-05 4.0473831e-05 5.487162e-05 -3.3364991e-05 -380.54546 0 712500 -380.54546 -380.54546 -4.1833402e-07 -1.785167e-08 -8.1768044e-07 -4.1946993e-07 -380.54546 0 712542 -380.54546 -380.54546 2.5874291e-08 4.3815464e-08 1.1050322e-08 2.2757085e-08 -380.54546 0 Loop time of 1.34428 on 1 procs for 784 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.544900781 -380.545457724 -380.545457724 Force two-norm initial, final = 0.629873 4.79868e-11 Force max component initial, final = 0.486935 3.82448e-11 Final line search alpha, max atom move = 1 3.82448e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1887 | 1.1887 | 1.1887 | 0.0 | 88.42 Neigh | 0.033037 | 0.033037 | 0.033037 | 0.0 | 2.46 Comm | 0.031112 | 0.031112 | 0.031112 | 0.0 | 2.31 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.06 Other | | 0.09047 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 712542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712542 -380.48389 -380.48389 168.35471 357.85276 -289.0686 436.27996 -380.48389 0 712600 -380.48457 -380.48457 -13.699951 -10.320756 -20.041046 -10.738051 -380.48457 0 712700 -380.48459 -380.48459 -0.28205113 -0.43800267 -0.06008976 -0.34806097 -380.48459 0 712800 -380.48459 -380.48459 0.015416845 0.043539195 -0.0069452247 0.0096565649 -380.48459 0 712900 -380.48459 -380.48459 0.00010536941 -0.00025661451 0.0030124319 -0.0024397092 -380.48459 0 713000 -380.48459 -380.48459 5.2587686e-06 1.4572258e-05 -2.5182564e-05 2.6386611e-05 -380.48459 0 713100 -380.48459 -380.48459 1.1617125e-06 1.2318718e-06 1.48567e-06 7.6759565e-07 -380.48459 0 713200 -380.48459 -380.48459 1.9196604e-09 1.7438805e-08 -1.7519222e-08 5.8393986e-09 -380.48459 0 713243 -380.48459 -380.48459 -5.0177477e-09 -6.1539798e-09 3.3873832e-09 -1.2286646e-08 -380.48459 0 Loop time of 1.21991 on 1 procs for 701 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.483891999 -380.484594106 -380.484594106 Force two-norm initial, final = 0.558549 1.32042e-11 Force max component initial, final = 0.380933 1.07271e-11 Final line search alpha, max atom move = 1 1.07271e-11 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0664 | 1.0664 | 1.0664 | 0.0 | 87.42 Neigh | 0.041202 | 0.041202 | 0.041202 | 0.0 | 3.38 Comm | 0.029934 | 0.029934 | 0.029934 | 0.0 | 2.45 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.06 Other | | 0.08141 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35954 ave 35954 max 35954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35954 Ave neighs/atom = 309.948 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 : 713243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713243 -380.39848 -380.39848 117.32294 155.28567 -284.76932 481.45249 -380.39848 0 713300 -380.39928 -380.39928 -3.4803395 -11.275009 -0.73849848 1.5724891 -380.39928 0 713400 -380.39931 -380.39931 -1.152898 -1.4535168 -0.99837121 -1.006806 -380.39931 0 713500 -380.39931 -380.39931 -0.52068806 -0.35582425 -0.52869931 -0.67754063 -380.39931 0 713600 -380.39931 -380.39931 -0.00048352355 0.00085048928 0.0025785237 -0.0048795836 -380.39931 0 713700 -380.39931 -380.39931 -0.00023705912 7.6316841e-05 0.00047281107 -0.0012603053 -380.39931 0 713800 -380.39931 -380.39931 -1.6655019e-06 5.2097614e-06 2.7426953e-06 -1.2948962e-05 -380.39931 0 713900 -380.39931 -380.39931 -2.2684417e-08 -2.4906584e-08 -1.727844e-08 -2.5868225e-08 -380.39931 0 713940 -380.39931 -380.39931 1.2267219e-08 2.6448029e-08 1.0014888e-08 3.3874061e-10 -380.39931 0 Loop time of 1.20027 on 1 procs for 697 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.398478974 -380.399306888 -380.399306888 Force two-norm initial, final = 0.513841 2.48339e-11 Force max component initial, final = 0.420432 2.30968e-11 Final line search alpha, max atom move = 1 2.30968e-11 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0552 | 1.0552 | 1.0552 | 0.0 | 87.91 Neigh | 0.036123 | 0.036123 | 0.036123 | 0.0 | 3.01 Comm | 0.028157 | 0.028157 | 0.028157 | 0.0 | 2.35 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.06 Other | | 0.07991 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35954 ave 35954 max 35954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35954 Ave neighs/atom = 309.948 Neighbor list builds = 53 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 : 713940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713940 -380.29115 -380.29115 78.539376 -24.178468 -248.91729 508.71388 -380.29115 0 714000 -380.29211 -380.29211 -14.726119 -18.149881 -15.994211 -10.034265 -380.29211 0 714100 -380.29213 -380.29213 -1.9233954 -2.6822524 0.57066941 -3.6586032 -380.29213 0 714200 -380.29213 -380.29213 0.21324203 1.0776385 0.32652481 -0.76443727 -380.29213 0 714300 -380.29213 -380.29213 -0.0018445835 -0.017100737 -0.02437806 0.035945046 -380.29213 0 714400 -380.29213 -380.29213 0.00030579584 -0.00045375779 0.0037805567 -0.0024094114 -380.29213 0 714500 -380.29213 -380.29213 2.4536256e-05 -9.8106429e-06 5.2364064e-05 3.1055348e-05 -380.29213 0 714600 -380.29213 -380.29213 2.3047851e-07 1.6503791e-07 2.8507854e-07 2.4131909e-07 -380.29213 0 714670 -380.29213 -380.29213 7.9764475e-09 1.3657565e-08 3.3051752e-09 6.9666023e-09 -380.29213 0 Loop time of 1.28904 on 1 procs for 730 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.291152959 -380.292128333 -380.292128333 Force two-norm initial, final = 0.504199 1.55368e-11 Force max component initial, final = 0.444286 1.19294e-11 Final line search alpha, max atom move = 1 1.19294e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1353 | 1.1353 | 1.1353 | 0.0 | 88.08 Neigh | 0.035522 | 0.035522 | 0.035522 | 0.0 | 2.76 Comm | 0.029998 | 0.029998 | 0.029998 | 0.0 | 2.33 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00081158 | 0.00081158 | 0.00081158 | 0.0 | 0.06 Other | | 0.08723 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 714670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714670 -380.16571 -380.16571 44.795503 -187.73431 -206.61568 528.7365 -380.16571 0 714700 -380.16682 -380.16682 26.505603 11.25282 93.273488 -25.0095 -380.16682 0 714800 -380.16695 -380.16695 3.0475188 4.6613646 6.4197338 -1.9385421 -380.16695 0 714900 -380.16696 -380.16696 -0.28564798 1.284725 -0.5548446 -1.5868243 -380.16696 0 715000 -380.16696 -380.16696 0.025048407 -0.017182563 0.058241851 0.034085934 -380.16696 0 715010 -380.16696 -380.16696 0.011540403 5.2999704e-05 0.020535615 0.014032595 -380.16696 0 Loop time of 0.675475 on 1 procs for 340 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.165707187 -380.166959324 -380.166959324 Force two-norm initial, final = 0.534285 2.27007e-05 Force max component initial, final = 0.461812 1.79392e-05 Final line search alpha, max atom move = 1 1.79392e-05 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53435 | 0.53435 | 0.53435 | 0.0 | 79.11 Neigh | 0.081494 | 0.081494 | 0.081494 | 0.0 | 12.06 Comm | 0.018617 | 0.018617 | 0.018617 | 0.0 | 2.76 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.05 Other | | 0.04056 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 Neighbor list builds = 118 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 715010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715010 -380.02656 -380.02656 5.0169366 -355.84448 -181.52265 552.41794 -380.02656 0 715100 -380.02833 -380.02833 4.4063198 9.4841718 4.1063605 -0.37157283 -380.02833 0 715200 -380.02834 -380.02834 -1.7874695 -3.9852122 0.82564519 -2.2028415 -380.02834 0 715300 -380.02834 -380.02834 0.089051259 0.058766965 0.032697762 0.17568905 -380.02834 0 715400 -380.02834 -380.02834 -0.012814643 -0.09095417 0.083782461 -0.031272219 -380.02834 0 715500 -380.02834 -380.02834 -0.00012223843 -0.00053351455 0.00034968094 -0.00018288168 -380.02834 0 715600 -380.02834 -380.02834 -5.2606336e-06 -8.0771085e-06 -5.5893971e-06 -2.1153953e-06 -380.02834 0 715700 -380.02834 -380.02834 1.9111654e-08 -2.7802632e-08 3.5002742e-08 5.0134852e-08 -380.02834 0 715714 -380.02834 -380.02834 5.5478695e-09 -1.9271494e-08 -1.8216749e-09 3.7736777e-08 -380.02834 0 Loop time of 1.18901 on 1 procs for 704 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.026562925 -380.028341418 -380.028341418 Force two-norm initial, final = 0.611088 3.71949e-11 Force max component initial, final = 0.48253 3.29535e-11 Final line search alpha, max atom move = 1 3.29535e-11 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0488 | 1.0488 | 1.0488 | 0.0 | 88.20 Neigh | 0.033421 | 0.033421 | 0.033421 | 0.0 | 2.81 Comm | 0.027451 | 0.027451 | 0.027451 | 0.0 | 2.31 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.06 Other | | 0.07853 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 715714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715714 -379.87893 -379.87893 -12.223387 -456.59599 -148.66266 568.58849 -379.87893 0 715800 -379.88129 -379.88129 0.025180743 1.2934827 20.593205 -21.811146 -379.88129 0 715900 -379.88136 -379.88136 8.0456965 10.956386 14.622582 -1.4418784 -379.88136 0 716000 -379.88136 -379.88136 4.3818735 5.4544083 4.4287308 3.2624814 -379.88136 0 716100 -379.88136 -379.88136 3.5590807 1.5023635 4.9349367 4.2399419 -379.88136 0 716200 -379.88136 -379.88136 0.0097196664 -0.018171571 0.0049078647 0.042422705 -379.88136 0 716300 -379.88136 -379.88136 0.0004499324 0.00015145591 0.0016112889 -0.00041294766 -379.88136 0 716400 -379.88136 -379.88136 1.4025101e-05 1.2817224e-05 1.8169968e-05 1.1088111e-05 -379.88136 0 716500 -379.88136 -379.88136 3.0978673e-09 -1.1673499e-08 3.2052474e-08 -1.1085374e-08 -379.88136 0 716598 -379.88136 -379.88136 -2.524563e-09 -3.2294512e-09 6.0914101e-09 -1.0435648e-08 -379.88136 0 Loop time of 1.67496 on 1 procs for 884 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.878934999 -379.881363385 -379.881363385 Force two-norm initial, final = 0.669846 1.14746e-11 Force max component initial, final = 0.496689 9.11346e-12 Final line search alpha, max atom move = 1 9.11346e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3667 | 1.3667 | 1.3667 | 0.0 | 81.59 Neigh | 0.15945 | 0.15945 | 0.15945 | 0.0 | 9.52 Comm | 0.043369 | 0.043369 | 0.043369 | 0.0 | 2.59 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00093603 | 0.00093603 | 0.00093603 | 0.0 | 0.06 Other | | 0.1044 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 Neighbor list builds = 217 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 716598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716598 -379.84304 -379.84304 18.749843 27.295051 -113.50176 142.45624 -379.84304 0 716600 -379.84306 -379.84306 20.142174 28.949173 31.17614 0.30120927 -379.84306 0 716700 -379.8432 -379.8432 -1.8240346 -2.322315 -0.67424826 -2.4755405 -379.8432 0 716800 -379.8432 -379.8432 1.7050116 1.639806 2.1060506 1.3691782 -379.8432 0 716900 -379.8432 -379.8432 0.078543437 0.067793694 0.076181464 0.091655153 -379.8432 0 717000 -379.8432 -379.8432 0.052006855 0.047872654 0.059992746 0.048155166 -379.8432 0 717100 -379.8432 -379.8432 0.00023458173 0.00014417203 0.00022687021 0.00033270297 -379.8432 0 717200 -379.8432 -379.8432 3.9704098e-06 2.0245896e-06 6.0327563e-06 3.8538835e-06 -379.8432 0 717300 -379.8432 -379.8432 2.4817232e-08 7.6798078e-08 2.1434227e-08 -2.3780608e-08 -379.8432 0 717352 -379.8432 -379.8432 4.161192e-09 9.0525753e-09 2.5424575e-10 3.1767551e-09 -379.8432 0 Loop time of 1.30898 on 1 procs for 754 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.843044473 -379.843196498 -379.843196498 Force two-norm initial, final = 0.165373 1.41573e-11 Force max component initial, final = 0.124454 7.90882e-12 Final line search alpha, max atom move = 1 7.90882e-12 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1754 | 1.1754 | 1.1754 | 0.0 | 89.79 Neigh | 0.012573 | 0.012573 | 0.012573 | 0.0 | 0.96 Comm | 0.029553 | 0.029553 | 0.029553 | 0.0 | 2.26 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00088644 | 0.00088644 | 0.00088644 | 0.0 | 0.07 Other | | 0.09043 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 717352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717352 -379.68603 -379.68603 46.997401 -383.24101 -82.967777 607.20099 -379.68603 0 717400 -379.68953 -379.68953 -7.3313379 -37.182099 48.743971 -33.555886 -379.68953 0 717500 -379.68968 -379.68968 -5.8499958 -0.91738507 -8.3711988 -8.2614035 -379.68968 0 717600 -379.68968 -379.68968 -0.023151523 -0.06905662 0.053366384 -0.053764334 -379.68968 0 717700 -379.68968 -379.68968 -0.24658536 -1.1344333 0.43988103 -0.045203773 -379.68968 0 717800 -379.68968 -379.68968 0.016877924 0.0046699399 0.058644926 -0.012681094 -379.68968 0 717829 -379.68968 -379.68968 -0.0052667942 -0.02111524 -0.0010412518 0.0063561092 -379.68968 0 Loop time of 0.922468 on 1 procs for 477 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.686034773 -379.689680875 -379.689680875 Force two-norm initial, final = 0.659993 2.70886e-05 Force max component initial, final = 0.530492 1.84574e-05 Final line search alpha, max atom move = 1 1.84574e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78092 | 0.78092 | 0.78092 | 0.0 | 84.66 Neigh | 0.055769 | 0.055769 | 0.055769 | 0.0 | 6.05 Comm | 0.022428 | 0.022428 | 0.022428 | 0.0 | 2.43 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.06 Other | | 0.06267 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 717829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717829 -379.54281 -379.54281 108.11884 -268.78623 -13.967831 607.11059 -379.54281 0 717900 -379.54672 -379.54672 -16.892127 -13.257817 2.7824953 -40.20106 -379.54672 0 718000 -379.54682 -379.54682 -1.4178622 3.3447176 -0.81211661 -6.7861874 -379.54682 0 718100 -379.54682 -379.54682 3.0646665 4.1666621 3.3279777 1.6993596 -379.54682 0 718200 -379.54682 -379.54682 -0.16993331 0.4737271 1.5858522 -2.5693793 -379.54682 0 718300 -379.54682 -379.54682 -0.012344516 0.0017539689 -0.022551181 -0.016236334 -379.54682 0 718400 -379.54682 -379.54682 -2.2338983e-05 -3.4177191e-05 9.8570402e-06 -4.2696799e-05 -379.54682 0 718500 -379.54682 -379.54682 -6.2274159e-08 -5.0219663e-08 -3.0638776e-08 -1.0596404e-07 -379.54682 0 718567 -379.54682 -379.54682 1.800829e-08 7.8320393e-08 -1.3207903e-07 1.0778351e-07 -379.54682 0 Loop time of 1.607 on 1 procs for 738 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 = -379.54280934 -379.546821954 -379.546821954 Force two-norm initial, final = 0.612063 1.7048e-10 Force max component initial, final = 0.530535 1.15445e-10 Final line search alpha, max atom move = 1 1.15445e-10 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3116 | 1.3116 | 1.3116 | 0.0 | 81.62 Neigh | 0.14708 | 0.14708 | 0.14708 | 0.0 | 9.15 Comm | 0.041667 | 0.041667 | 0.041667 | 0.0 | 2.59 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.0009141 | 0.0009141 | 0.0009141 | 0.0 | 0.06 Other | | 0.1055 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 Neighbor list builds = 180 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 718567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718567 -379.41871 -379.41871 162.42967 -168.10963 38.142182 617.25646 -379.41871 0 718600 -379.42243 -379.42243 -37.991076 -34.106971 -80.132812 0.26655353 -379.42243 0 718700 -379.42284 -379.42284 8.706617 21.487135 10.828661 -6.195945 -379.42284 0 718800 -379.42284 -379.42284 0.84771382 -0.15890887 2.2203105 0.48173978 -379.42284 0 718900 -379.42284 -379.42284 0.48041233 1.3246426 -0.41641659 0.53301095 -379.42284 0 719000 -379.42284 -379.42284 0.0681961 0.14537616 0.15984402 -0.10063188 -379.42284 0 719100 -379.42284 -379.42284 0.052557999 0.041553364 0.052474011 0.063646622 -379.42284 0 719200 -379.42284 -379.42284 -0.027120876 -0.018530747 -0.032233624 -0.030598256 -379.42284 0 719250 -379.42284 -379.42284 -0.058709183 -0.11561411 -0.082935115 0.022421672 -379.42284 0 Loop time of 1.43751 on 1 procs for 683 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 = -379.418712418 -379.422842079 -379.422842079 Force two-norm initial, final = 0.589845 0.000136896 Force max component initial, final = 0.539581 0.000101125 Final line search alpha, max atom move = 1 0.000101125 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2274 | 1.2274 | 1.2274 | 0.0 | 85.38 Neigh | 0.074763 | 0.074763 | 0.074763 | 0.0 | 5.20 Comm | 0.035174 | 0.035174 | 0.035174 | 0.0 | 2.45 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00086808 | 0.00086808 | 0.00086808 | 0.0 | 0.06 Other | | 0.09915 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 Neighbor list builds = 85 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 : 719250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719250 -379.32017 -379.32017 187.73168 -128.61826 69.11121 622.70209 -379.32017 0 719300 -379.32347 -379.32347 -59.122437 -38.476883 -80.317931 -58.572495 -379.32347 0 719400 -379.32397 -379.32397 -0.60278949 -1.7889311 -8.1160205 8.0965832 -379.32397 0 719500 -379.324 -379.324 2.9750081 4.0726684 1.6753385 3.1770172 -379.324 0 719600 -379.324 -379.324 0.20249907 0.22786846 0.22649407 0.15313468 -379.324 0 719700 -379.324 -379.324 -0.00091566852 -0.0020578221 -6.8098693e-06 -0.00068237356 -379.324 0 719800 -379.324 -379.324 -5.9855049e-05 -6.4704565e-05 -5.1597293e-05 -6.3263288e-05 -379.324 0 719900 -379.324 -379.324 -3.268002e-07 -2.5005709e-06 -3.5141064e-06 5.0342768e-06 -379.324 0 720000 -379.324 -379.324 3.1276556e-09 3.5312443e-09 1.810641e-08 -1.2254687e-08 -379.324 0 720100 -379.324 -379.324 3.2096783e-09 2.3209859e-09 1.7187372e-09 5.5893117e-09 -379.324 0 720101 -379.324 -379.324 -1.3082459e-09 -1.4817244e-09 -5.815432e-10 -1.8614702e-09 -379.324 0 Loop time of 1.73012 on 1 procs for 851 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 = -379.320166854 -379.323997396 -379.323997396 Force two-norm initial, final = 0.582035 3.89875e-12 Force max component initial, final = 0.544577 1.62787e-12 Final line search alpha, max atom move = 1 1.62787e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4518 | 1.4518 | 1.4518 | 0.0 | 83.91 Neigh | 0.1209 | 0.1209 | 0.1209 | 0.0 | 6.99 Comm | 0.042699 | 0.042699 | 0.042699 | 0.0 | 2.47 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.01 Modify | 0.00099444 | 0.00099444 | 0.00099444 | 0.0 | 0.06 Other | | 0.1135 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35859 ave 35859 max 35859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35859 Ave neighs/atom = 309.129 Neighbor list builds = 154 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 720101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720101 -379.249 -379.249 128.16313 -251.98873 74.383484 562.09464 -379.249 0 720200 -379.2516 -379.2516 17.465638 -12.862589 41.48383 23.775672 -379.2516 0 720300 -379.25162 -379.25162 0.30290322 2.8454072 1.3884669 -3.3251644 -379.25162 0 720400 -379.25163 -379.25163 -0.16037732 0.078946528 -0.082659338 -0.47741914 -379.25163 0 720500 -379.25163 -379.25163 0.00517613 -0.0002546279 0.0095800269 0.0062029911 -379.25163 0 720600 -379.25163 -379.25163 0.014804183 0.020295538 0.0078120073 0.016305004 -379.25163 0 720700 -379.25163 -379.25163 0.00027989228 0.00040350111 0.00012195529 0.00031422044 -379.25163 0 720800 -379.25163 -379.25163 1.4956868e-05 1.0071333e-05 2.1055914e-05 1.3743356e-05 -379.25163 0 720882 -379.25163 -379.25163 -4.4920145e-08 -7.6172809e-08 5.4433388e-08 -1.1302101e-07 -379.25163 0 Loop time of 1.55167 on 1 procs for 781 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.249001187 -379.251625405 -379.251625405 Force two-norm initial, final = 0.555635 2.32007e-10 Force max component initial, final = 0.491814 9.88787e-11 Final line search alpha, max atom move = 1 9.88787e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3514 | 1.3514 | 1.3514 | 0.0 | 87.10 Neigh | 0.056926 | 0.056926 | 0.056926 | 0.0 | 3.67 Comm | 0.036436 | 0.036436 | 0.036436 | 0.0 | 2.35 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00093555 | 0.00093555 | 0.00093555 | 0.0 | 0.06 Other | | 0.1058 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 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 : 720882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720882 -379.20052 -379.20052 17.124135 -418.53849 45.459893 424.451 -379.20052 0 720900 -379.20139 -379.20139 10.532517 59.869394 143.64567 -171.91751 -379.20139 0 721000 -379.20172 -379.20172 -4.27576 -0.79214365 -5.2187994 -6.816337 -379.20172 0 721100 -379.20173 -379.20173 0.42705256 -0.42254693 -0.99425717 2.6979618 -379.20173 0 721200 -379.20173 -379.20173 -0.0075235874 -0.00093334716 -0.0032515637 -0.018385851 -379.20173 0 721300 -379.20173 -379.20173 -0.0013483898 0.00019290962 -0.0041117995 -0.00012627954 -379.20173 0 721400 -379.20173 -379.20173 -1.1621719e-05 -2.4159929e-07 -5.1509285e-05 1.6885727e-05 -379.20173 0 721500 -379.20173 -379.20173 -8.7199102e-09 -2.6125493e-08 4.8639354e-08 -4.8673592e-08 -379.20173 0 721566 -379.20173 -379.20173 -3.399266e-09 -9.6114913e-09 -3.0722175e-10 -2.7908489e-10 -379.20173 0 Loop time of 1.37878 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 = -379.200521684 -379.20172695 -379.20172695 Force two-norm initial, final = 0.527727 9.50846e-12 Force max component initial, final = 0.371528 8.41727e-12 Final line search alpha, max atom move = 1 8.41727e-12 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1985 | 1.1985 | 1.1985 | 0.0 | 86.92 Neigh | 0.05097 | 0.05097 | 0.05097 | 0.0 | 3.70 Comm | 0.032787 | 0.032787 | 0.032787 | 0.0 | 2.38 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00084138 | 0.00084138 | 0.00084138 | 0.0 | 0.06 Other | | 0.09553 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35798 ave 35798 max 35798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35798 Ave neighs/atom = 308.603 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 721566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721566 -379.17194 -379.17194 -11.425407 -320.45139 1.6586539 284.51652 -379.17194 0 721600 -379.17228 -379.17228 3.4839917 -6.8767048 2.4884944 14.840185 -379.17228 0 721700 -379.17239 -379.17239 5.8839595 11.829947 3.6120907 2.2098411 -379.17239 0 721800 -379.17239 -379.17239 1.0319305 1.5620934 -0.66217804 2.195876 -379.17239 0 721900 -379.17239 -379.17239 0.66886463 0.93611342 0.29507038 0.77541009 -379.17239 0 722000 -379.17239 -379.17239 -0.008348445 0.01015755 0.1752166 -0.21041949 -379.17239 0 722100 -379.17239 -379.17239 0.0039513336 0.016185751 0.017978281 -0.022310032 -379.17239 0 722200 -379.17239 -379.17239 0.00018925195 -0.0041376398 -0.0011983572 0.0059037529 -379.17239 0 722300 -379.17239 -379.17239 -3.7939385e-05 -3.9273378e-05 -4.0470243e-05 -3.4074533e-05 -379.17239 0 722400 -379.17239 -379.17239 -1.3271161e-08 -4.4650131e-08 -2.2231826e-08 2.7068473e-08 -379.17239 0 722500 -379.17239 -379.17239 -2.4363362e-10 1.7026171e-09 -8.0120917e-11 -2.353397e-09 -379.17239 0 722514 -379.17239 -379.17239 3.5687548e-09 5.1178518e-09 3.9484817e-09 1.6399308e-09 -379.17239 0 Loop time of 1.85151 on 1 procs for 948 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.171938092 -379.172391978 -379.172391978 Force two-norm initial, final = 0.376983 6.15769e-12 Force max component initial, final = 0.280556 4.48207e-12 Final line search alpha, max atom move = 1 4.48207e-12 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6277 | 1.6277 | 1.6277 | 0.0 | 87.91 Neigh | 0.052391 | 0.052391 | 0.052391 | 0.0 | 2.83 Comm | 0.042735 | 0.042735 | 0.042735 | 0.0 | 2.31 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.01 Modify | 0.0011137 | 0.0011137 | 0.0011137 | 0.0 | 0.06 Other | | 0.1273 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35810 ave 35810 max 35810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35810 Ave neighs/atom = 308.707 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 : 722514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722514 -379.16432 -379.16432 15.767891 -72.832103 -10.123642 130.25942 -379.16432 0 722600 -379.16442 -379.16442 4.199659 1.139469 -4.6014106 16.060919 -379.16442 0 722700 -379.16442 -379.16442 -0.067812492 0.86293662 -2.3346684 1.2682943 -379.16442 0 722800 -379.16442 -379.16442 -1.5540424 -0.8695767 -2.0973611 -1.6951894 -379.16442 0 722900 -379.16442 -379.16442 -0.40361536 -0.34332688 -0.24075291 -0.6267663 -379.16442 0 722975 -379.16442 -379.16442 -0.0020649799 0.049918127 -0.012842853 -0.043270214 -379.16442 0 Loop time of 0.900447 on 1 procs for 461 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.164320194 -379.1644229 -379.1644229 Force two-norm initial, final = 0.132041 6.19573e-05 Force max component initial, final = 0.114055 4.37127e-05 Final line search alpha, max atom move = 1 4.37127e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78232 | 0.78232 | 0.78232 | 0.0 | 86.88 Neigh | 0.036998 | 0.036998 | 0.036998 | 0.0 | 4.11 Comm | 0.021049 | 0.021049 | 0.021049 | 0.0 | 2.34 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.06 Other | | 0.05945 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5946 ave 5946 max 5946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 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 : 722975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722975 -379.17814 -379.17814 45.683256 197.55807 -3.6300954 -56.878201 -379.17814 0 723000 -379.17819 -379.17819 -20.532541 -9.1929815 -30.89167 -21.512973 -379.17819 0 723100 -379.17821 -379.17821 -4.4304116 -5.8874523 -3.8419544 -3.5618281 -379.17821 0 723200 -379.17822 -379.17822 0.88054011 2.4802322 1.0079665 -0.84657842 -379.17822 0 723300 -379.17822 -379.17822 0.10279 0.19462248 0.13069387 -0.016946343 -379.17822 0 723400 -379.17822 -379.17822 -0.035383053 -0.16893862 -0.0018461544 0.064635612 -379.17822 0 723478 -379.17822 -379.17822 -0.0059656317 -0.024336948 0.0040249767 0.0024150761 -379.17822 0 Loop time of 1.11092 on 1 procs for 503 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 = -379.178144306 -379.178217914 -379.178217914 Force two-norm initial, final = 0.180638 2.4439e-05 Force max component initial, final = 0.172991 2.13083e-05 Final line search alpha, max atom move = 1 2.13083e-05 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98224 | 0.98224 | 0.98224 | 0.0 | 88.42 Neigh | 0.043548 | 0.043548 | 0.043548 | 0.0 | 3.92 Comm | 0.022258 | 0.022258 | 0.022258 | 0.0 | 2.00 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.06 Other | | 0.06213 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 Neighbor list builds = 56 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 723478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723478 -379.21262 -379.21262 31.840843 388.31766 -12.561036 -280.23409 -379.21262 0 723500 -379.21299 -379.21299 -59.149661 -74.987978 -74.901726 -27.559278 -379.21299 0 723600 -379.21311 -379.21311 7.3989214 5.7119098 12.997902 3.486952 -379.21311 0 723700 -379.21311 -379.21311 3.945277 0.14992672 3.3031568 8.3827476 -379.21311 0 723800 -379.21312 -379.21312 -0.1538048 -0.38398918 -0.18524574 0.10782052 -379.21312 0 723900 -379.21312 -379.21312 -0.01161334 -0.0093632017 -0.041967096 0.016490278 -379.21312 0 724000 -379.21312 -379.21312 -7.423389e-05 -6.9004529e-05 6.7426473e-06 -0.00016043979 -379.21312 0 724100 -379.21312 -379.21312 1.6215945e-06 1.0509857e-05 -1.6849684e-06 -3.9601049e-06 -379.21312 0 724200 -379.21312 -379.21312 4.6772524e-08 -1.1928396e-08 8.7430398e-08 6.4815571e-08 -379.21312 0 724300 -379.21312 -379.21312 4.4334659e-09 7.7649465e-09 5.0010486e-09 5.344025e-10 -379.21312 0 724332 -379.21312 -379.21312 1.468369e-08 3.8595006e-08 3.3370353e-09 2.1190274e-09 -379.21312 0 Loop time of 1.67677 on 1 procs for 854 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 = -379.212615046 -379.213116564 -379.213116564 Force two-norm initial, final = 0.421431 3.57793e-11 Force max component initial, final = 0.340032 3.37848e-11 Final line search alpha, max atom move = 1 3.37848e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.456 | 1.456 | 1.456 | 0.0 | 86.83 Neigh | 0.075525 | 0.075525 | 0.075525 | 0.0 | 4.50 Comm | 0.045305 | 0.045305 | 0.045305 | 0.0 | 2.70 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.00087118 | 0.00087118 | 0.00087118 | 0.0 | 0.05 Other | | 0.09884 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35826 ave 35826 max 35826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35826 Ave neighs/atom = 308.845 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 : 724332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724332 -379.26775 -379.26775 -67.815212 381.58268 -47.536993 -537.49132 -379.26775 0 724400 -379.26948 -379.26948 27.620186 64.476193 -15.131178 33.515544 -379.26948 0 724500 -379.26956 -379.26956 -0.37875926 0.82618908 1.0814362 -3.0439031 -379.26956 0 724600 -379.26957 -379.26957 -0.092231898 0.65219001 0.49640864 -1.4252943 -379.26957 0 724700 -379.26957 -379.26957 -2.8812465 -2.2120432 -4.9639423 -1.467754 -379.26957 0 724800 -379.26957 -379.26957 -0.053361409 0.54628297 -0.10000305 -0.60636414 -379.26957 0 724900 -379.26957 -379.26957 -0.0028527535 -0.00086791064 0.0027454661 -0.010435816 -379.26957 0 725000 -379.26957 -379.26957 0.0061002189 -0.0038740862 0.0016172701 0.020557473 -379.26957 0 725100 -379.26957 -379.26957 3.1645102e-06 5.1274386e-05 5.4249078e-05 -9.6029934e-05 -379.26957 0 725200 -379.26957 -379.26957 1.0240325e-08 1.6206761e-08 -5.6139646e-08 7.0653861e-08 -379.26957 0 725219 -379.26957 -379.26957 2.8234338e-08 3.2778102e-07 1.5765752e-08 -2.5884376e-07 -379.26957 0 Loop time of 1.70235 on 1 procs for 887 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 = -379.267748874 -379.269568707 -379.269568707 Force two-norm initial, final = 0.584635 3.67292e-10 Force max component initial, final = 0.470616 2.86842e-10 Final line search alpha, max atom move = 1 2.86842e-10 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4888 | 1.4888 | 1.4888 | 0.0 | 87.46 Neigh | 0.06069 | 0.06069 | 0.06069 | 0.0 | 3.57 Comm | 0.049092 | 0.049092 | 0.049092 | 0.0 | 2.88 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00094128 | 0.00094128 | 0.00094128 | 0.0 | 0.06 Other | | 0.1026 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 725219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725219 -379.34864 -379.34864 -247.11661 135.6681 -70.097332 -806.9206 -379.34864 0 725300 -379.3529 -379.3529 1.6401652 -21.24146 27.527811 -1.3658559 -379.3529 0 725400 -379.353 -379.353 4.0731919 10.695129 1.0740278 0.45041888 -379.353 0 725500 -379.353 -379.353 0.23109902 -0.28618944 -0.098692938 1.0781794 -379.353 0 725600 -379.353 -379.353 -0.0075522844 -0.01783567 0.0044207866 -0.0092419697 -379.353 0 725700 -379.353 -379.353 1.6641301e-06 -3.7985286e-05 4.9198143e-05 -6.2204676e-06 -379.353 0 725800 -379.353 -379.353 -4.0697533e-09 -1.9482887e-08 2.0259614e-08 -1.2985986e-08 -379.353 0 725873 -379.353 -379.353 -8.0631497e-09 -1.4724438e-08 -6.1539022e-09 -3.3111092e-09 -379.353 0 Loop time of 1.23981 on 1 procs for 654 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.348639701 -379.353004658 -379.353004658 Force two-norm initial, final = 0.732874 1.48516e-11 Force max component initial, final = 0.706323 1.28802e-11 Final line search alpha, max atom move = 1 1.28802e-11 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0714 | 1.0714 | 1.0714 | 0.0 | 86.42 Neigh | 0.061906 | 0.061906 | 0.061906 | 0.0 | 4.99 Comm | 0.028491 | 0.028491 | 0.028491 | 0.0 | 2.30 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.01 Modify | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.06 Other | | 0.07721 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 Neighbor list builds = 83 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 : 725873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725873 -379.46292 -379.46292 -332.79122 10.306027 -63.326304 -945.35338 -379.46292 0 725900 -379.46819 -379.46819 16.456576 -48.79155 67.757537 30.403741 -379.46819 0 726000 -379.46881 -379.46881 -0.011665437 -7.7580037 0.85960677 6.8634006 -379.46881 0 726100 -379.46882 -379.46882 0.53034881 1.8020699 -0.82127753 0.61025411 -379.46882 0 726200 -379.46882 -379.46882 -0.062063188 -0.47141717 0.29556643 -0.010338824 -379.46882 0 726300 -379.46882 -379.46882 -0.13390017 -0.30169577 -0.1860717 0.086066957 -379.46882 0 726392 -379.46882 -379.46882 0.0019401315 0.0028801784 -0.0012334458 0.004173662 -379.46882 0 Loop time of 1.10928 on 1 procs for 519 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 = -379.462917231 -379.468823084 -379.468823084 Force two-norm initial, final = 0.849992 5.28743e-06 Force max component initial, final = 0.827051 3.65156e-06 Final line search alpha, max atom move = 1 3.65156e-06 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96277 | 0.96277 | 0.96277 | 0.0 | 86.79 Neigh | 0.059721 | 0.059721 | 0.059721 | 0.0 | 5.38 Comm | 0.023467 | 0.023467 | 0.023467 | 0.0 | 2.12 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.01 Modify | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.05 Other | | 0.06268 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 726392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726392 -379.60797 -379.60797 -287.16827 89.687364 -27.957038 -923.23515 -379.60797 0 726400 -379.61152 -379.61152 27.129453 132.34163 -60.373493 9.4202262 -379.61152 0 726500 -379.61344 -379.61344 -10.804978 -7.866207 -14.074913 -10.473813 -379.61344 0 726600 -379.61346 -379.61346 -2.6023583 1.7346624 -2.0325445 -7.5091927 -379.61346 0 726700 -379.61346 -379.61346 1.3529112 0.81012664 0.558849 2.689758 -379.61346 0 726800 -379.61346 -379.61346 0.23851372 0.16944698 0.18654562 0.35954855 -379.61346 0 726900 -379.61346 -379.61346 -0.00089000947 -0.0074215086 -0.00010650294 0.0048579832 -379.61346 0 727000 -379.61346 -379.61346 0.002599646 0.0055903966 0.0019965471 0.00021199443 -379.61346 0 727100 -379.61346 -379.61346 -3.9675114e-08 8.8664777e-06 3.8715489e-06 -1.2857052e-05 -379.61346 0 727200 -379.61346 -379.61346 -3.8517978e-09 3.5866042e-08 -2.5339816e-08 -2.208162e-08 -379.61346 0 727226 -379.61346 -379.61346 9.3183189e-09 5.4041958e-09 8.1530622e-09 1.4397699e-08 -379.61346 0 Loop time of 1.95902 on 1 procs for 834 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.60796668 -379.613458814 -379.613458814 Force two-norm initial, final = 0.83768 1.55296e-11 Force max component initial, final = 0.807232 1.25899e-11 Final line search alpha, max atom move = 1 1.25899e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6972 | 1.6972 | 1.6972 | 0.0 | 86.63 Neigh | 0.087016 | 0.087016 | 0.087016 | 0.0 | 4.44 Comm | 0.061458 | 0.061458 | 0.061458 | 0.0 | 3.14 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.01 Modify | 0.0008924 | 0.0008924 | 0.0008924 | 0.0 | 0.05 Other | | 0.1123 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 Neighbor list builds = 128 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 727226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727226 -379.77243 -379.77243 -181.44217 253.55535 27.666725 -825.54858 -379.77243 0 727300 -379.77666 -379.77666 59.992984 68.480164 82.472342 29.026446 -379.77666 0 727400 -379.77687 -379.77687 -8.2160389 -6.4063597 -5.8522333 -12.389524 -379.77687 0 727500 -379.77687 -379.77687 2.7663822 4.222907 3.6737738 0.40246579 -379.77687 0 727600 -379.77687 -379.77687 0.50234051 0.41996735 0.47747121 0.60958297 -379.77687 0 727700 -379.77687 -379.77687 -0.06292857 -0.0051303662 0.01887502 -0.20253037 -379.77687 0 727800 -379.77687 -379.77687 0.0043572266 -0.035732145 0.030068632 0.018735192 -379.77687 0 727900 -379.77687 -379.77687 -0.0012451326 -0.0022525193 -0.001439593 -4.3285499e-05 -379.77687 0 728000 -379.77687 -379.77687 -1.025607e-07 -1.6383777e-06 -2.1360244e-06 3.4667201e-06 -379.77687 0 728100 -379.77687 -379.77687 9.986066e-09 8.0544769e-09 1.6345267e-08 5.5584541e-09 -379.77687 0 728200 -379.77687 -379.77687 -3.9556119e-09 -3.0735475e-09 -4.3191256e-09 -4.4741626e-09 -379.77687 0 728255 -379.77687 -379.77687 -1.6038209e-09 -2.1645212e-09 -3.5392452e-10 -2.293017e-09 -379.77687 0 Loop time of 2.60652 on 1 procs for 1029 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 = -379.772429428 -379.776873035 -379.776873035 Force two-norm initial, final = 0.783669 3.0717e-12 Force max component initial, final = 0.721507 2.0044e-12 Final line search alpha, max atom move = 1 2.0044e-12 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1242 | 2.1242 | 2.1242 | 0.0 | 81.49 Neigh | 0.2536 | 0.2536 | 0.2536 | 0.0 | 9.73 Comm | 0.066073 | 0.066073 | 0.066073 | 0.0 | 2.53 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Modify | 0.0012538 | 0.0012538 | 0.0012538 | 0.0 | 0.05 Other | | 0.1612 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 Neighbor list builds = 197 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 728255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728255 -379.94352 -379.94352 -74.320709 411.42999 92.988897 -727.38101 -379.94352 0 728300 -379.9469 -379.9469 44.807375 127.97185 -15.277446 21.727724 -379.9469 0 728400 -379.94699 -379.94699 3.3503262 1.5420024 1.5264857 6.9824905 -379.94699 0 728500 -379.94699 -379.94699 0.039231341 0.11258845 -0.13108143 0.13618701 -379.94699 0 728600 -379.94699 -379.94699 -0.26357369 0.25047572 -0.52170133 -0.51949545 -379.94699 0 728700 -379.94699 -379.94699 0.049886435 0.043952562 0.056462637 0.049244105 -379.94699 0 728800 -379.94699 -379.94699 -0.0024610625 -0.0030594715 0.00012816956 -0.0044518855 -379.94699 0 728900 -379.94699 -379.94699 -2.8516805e-05 -0.000149391 -0.00013195247 0.00019579305 -379.94699 0 729000 -379.94699 -379.94699 -1.6952952e-05 -2.5488784e-05 -8.0218698e-06 -1.7348201e-05 -379.94699 0 729090 -379.94699 -379.94699 2.0245847e-08 2.0900097e-08 2.0922047e-08 1.8915395e-08 -379.94699 0 Loop time of 1.90261 on 1 procs for 835 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.943517697 -379.946986789 -379.946986789 Force two-norm initial, final = 0.760848 3.65759e-11 Force max component initial, final = 0.635551 1.82795e-11 Final line search alpha, max atom move = 1 1.82795e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6853 | 1.6853 | 1.6853 | 0.0 | 88.58 Neigh | 0.059114 | 0.059114 | 0.059114 | 0.0 | 3.11 Comm | 0.049576 | 0.049576 | 0.049576 | 0.0 | 2.61 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.0009768 | 0.0009768 | 0.0009768 | 0.0 | 0.05 Other | | 0.1075 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 729090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729090 -380.10978 -380.10978 -22.739775 474.35817 148.82527 -691.40277 -380.10978 0 729100 -380.11194 -380.11194 -16.762964 120.55861 -32.426116 -138.42139 -380.11194 0 729200 -380.1126 -380.1126 -2.4029024 -2.967911 -1.2290633 -3.0117329 -380.1126 0 729300 -380.1126 -380.1126 0.69937596 0.51765585 -1.0168724 2.5973444 -380.1126 0 729400 -380.1126 -380.1126 0.031662844 -0.1911769 -0.022955243 0.30912068 -380.1126 0 729500 -380.1126 -380.1126 0.0065092612 0.001450226 0.070409024 -0.052331466 -380.1126 0 729600 -380.1126 -380.1126 5.0529901e-06 6.398705e-05 -0.00082963586 0.00078080778 -380.1126 0 729700 -380.1126 -380.1126 -2.8095543e-06 -1.4874714e-06 -8.5229791e-06 1.5817876e-06 -380.1126 0 729800 -380.1126 -380.1126 3.3477175e-09 4.518012e-09 1.6396317e-08 -1.0871176e-08 -380.1126 0 729877 -380.1126 -380.1126 -7.2511133e-09 -1.1894964e-08 1.6639071e-09 -1.1522283e-08 -380.1126 0 Loop time of 1.55889 on 1 procs for 787 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.109784861 -380.112601589 -380.112601589 Force two-norm initial, final = 0.765449 1.72503e-11 Force max component initial, final = 0.604046 1.0388e-11 Final line search alpha, max atom move = 1 1.0388e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3572 | 1.3572 | 1.3572 | 0.0 | 87.06 Neigh | 0.058791 | 0.058791 | 0.058791 | 0.0 | 3.77 Comm | 0.036276 | 0.036276 | 0.036276 | 0.0 | 2.33 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.02 Modify | 0.00091338 | 0.00091338 | 0.00091338 | 0.0 | 0.06 Other | | 0.1054 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35954 ave 35954 max 35954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35954 Ave neighs/atom = 309.948 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 : 729877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729877 -380.26327 -380.26327 -72.353271 358.89486 165.84944 -741.80411 -380.26327 0 729900 -380.26557 -380.26557 -20.426722 -12.082243 8.5868992 -57.784822 -380.26557 0 730000 -380.26573 -380.26573 11.61275 30.044236 9.6322717 -4.8382566 -380.26573 0 730100 -380.26575 -380.26575 -4.8796334 -9.410423 -7.8123109 2.5838335 -380.26575 0 730200 -380.26575 -380.26575 -1.3097086 0.061123979 -0.23341603 -3.7568339 -380.26575 0 730300 -380.26575 -380.26575 0.23921452 -0.058269563 0.16870941 0.60720371 -380.26575 0 730400 -380.26575 -380.26575 0.066698942 0.04779462 0.27051589 -0.11821369 -380.26575 0 730500 -380.26575 -380.26575 -0.48440173 -0.26858731 -0.54290964 -0.64170824 -380.26575 0 730600 -380.26575 -380.26575 -0.010649407 -0.017929001 0.12819125 -0.14221047 -380.26575 0 730693 -380.26575 -380.26575 0.0041530867 0.0033328844 0.0033746706 0.0057517051 -380.26575 0 Loop time of 2.07435 on 1 procs for 816 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 = -380.263274103 -380.265751456 -380.265751456 Force two-norm initial, final = 0.752075 6.58954e-06 Force max component initial, final = 0.64805 5.02646e-06 Final line search alpha, max atom move = 1 5.02646e-06 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6447 | 1.6447 | 1.6447 | 0.0 | 79.29 Neigh | 0.20942 | 0.20942 | 0.20942 | 0.0 | 10.10 Comm | 0.083082 | 0.083082 | 0.083082 | 0.0 | 4.01 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.00096726 | 0.00096726 | 0.00096726 | 0.0 | 0.05 Other | | 0.136 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35962 ave 35962 max 35962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35962 Ave neighs/atom = 310.017 Neighbor list builds = 152 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 : 730693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730693 -380.39909 -380.39909 -145.86978 155.01846 168.00867 -760.63648 -380.39909 0 730700 -380.40045 -380.40045 -40.566983 -48.502254 -51.205339 -21.993356 -380.40045 0 730800 -380.40111 -380.40111 13.613728 27.951171 10.264453 2.62556 -380.40111 0 730900 -380.40113 -380.40113 0.6277451 1.580845 -3.0542536 3.3566439 -380.40113 0 731000 -380.40113 -380.40113 -0.011967104 -0.023605465 -0.01966161 0.0073657628 -380.40113 0 731057 -380.40113 -380.40113 -2.9072634e-05 0.0011707056 -0.00062934683 -0.00062857664 -380.40113 0 Loop time of 0.964916 on 1 procs for 364 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 = -380.399092043 -380.401132347 -380.401132347 Force two-norm initial, final = 0.707681 5.39324e-06 Force max component initial, final = 0.664458 1.02824e-06 Final line search alpha, max atom move = 1 1.02824e-06 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79495 | 0.79495 | 0.79495 | 0.0 | 82.38 Neigh | 0.083235 | 0.083235 | 0.083235 | 0.0 | 8.63 Comm | 0.02856 | 0.02856 | 0.02856 | 0.0 | 2.96 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.01 Modify | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.04 Other | | 0.05766 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35994 ave 35994 max 35994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35994 Ave neighs/atom = 310.293 Neighbor list builds = 108 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 : 731057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731057 -380.51213 -380.51213 -180.35154 -37.018415 191.42454 -695.46073 -380.51213 0 731100 -380.51356 -380.51356 36.438734 77.033036 15.906177 16.37699 -380.51356 0 731200 -380.51366 -380.51366 -5.6766647 -5.3214955 -5.9081706 -5.8003281 -380.51366 0 731300 -380.51366 -380.51366 -0.39297794 -2.4321706 0.46126262 0.79197417 -380.51366 0 731400 -380.51366 -380.51366 -0.49441616 -0.66366491 -0.17061997 -0.64896361 -380.51366 0 731500 -380.51366 -380.51366 -0.0061673975 0.0050154298 -0.014653298 -0.0088643243 -380.51366 0 731600 -380.51366 -380.51366 -0.0069409233 -0.030088069 0.011242865 -0.0019775652 -380.51366 0 731700 -380.51366 -380.51366 -0.00044337748 -0.0017400412 0.00066748374 -0.00025757496 -380.51366 0 731800 -380.51366 -380.51366 -5.8515874e-06 -1.2328059e-05 -1.2621022e-05 7.3943179e-06 -380.51366 0 731900 -380.51366 -380.51366 2.1414798e-08 4.1250124e-08 2.1940394e-08 1.0538767e-09 -380.51366 0 731966 -380.51366 -380.51366 -1.635441e-09 -3.746939e-10 -2.3910214e-09 -2.1406078e-09 -380.51366 0 Loop time of 2.32699 on 1 procs for 909 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 = -380.512130949 -380.513664265 -380.513664265 Force two-norm initial, final = 0.641312 2.97261e-12 Force max component initial, final = 0.607458 2.08784e-12 Final line search alpha, max atom move = 1 2.08784e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9854 | 1.9854 | 1.9854 | 0.0 | 85.32 Neigh | 0.096812 | 0.096812 | 0.096812 | 0.0 | 4.16 Comm | 0.053311 | 0.053311 | 0.053311 | 0.0 | 2.29 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.0010266 | 0.0010266 | 0.0010266 | 0.0 | 0.04 Other | | 0.1902 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36026 ave 36026 max 36026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36026 Ave neighs/atom = 310.569 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 : 731966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731966 -380.59862 -380.59862 -213.49099 -250.36719 205.45672 -595.5625 -380.59862 0 732000 -380.59962 -380.59962 -30.41205 -0.56992007 -17.947059 -72.719171 -380.59962 0 732100 -380.59974 -380.59974 -3.2590806 -3.7688938 -2.3917857 -3.6165624 -380.59974 0 732200 -380.59974 -380.59974 -0.25172354 -0.35670948 -0.33990407 -0.058557078 -380.59974 0 732300 -380.59974 -380.59974 -0.18382226 -0.28608014 -0.070208011 -0.19517863 -380.59974 0 732400 -380.59974 -380.59974 0.015002995 0.007730169 0.020485257 0.016793559 -380.59974 0 732500 -380.59974 -380.59974 1.9470979e-05 -1.1116532e-05 3.7197619e-05 3.2331849e-05 -380.59974 0 732598 -380.59974 -380.59974 8.4737205e-08 6.8064454e-08 8.336831e-08 1.0277885e-07 -380.59974 0 Loop time of 1.37514 on 1 procs for 632 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 = -380.598615093 -380.599739798 -380.599739798 Force two-norm initial, final = 0.599789 1.63603e-10 Force max component initial, final = 0.520133 8.97737e-11 Final line search alpha, max atom move = 1 8.97737e-11 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1264 | 1.1264 | 1.1264 | 0.0 | 81.92 Neigh | 0.11041 | 0.11041 | 0.11041 | 0.0 | 8.03 Comm | 0.030018 | 0.030018 | 0.030018 | 0.0 | 2.18 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.05 Other | | 0.1074 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36038 ave 36038 max 36038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36038 Ave neighs/atom = 310.672 Neighbor list builds = 106 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732598 -380.65827 -380.65827 -253.19126 -475.9277 190.15824 -473.80431 -380.65827 0 732600 -380.65839 -380.65839 -34.495548 -53.387704 -60.536132 10.437191 -380.65839 0 732700 -380.65905 -380.65905 0.2900372 1.196624 1.1556683 -1.4821807 -380.65905 0 732800 -380.65905 -380.65905 -0.83317387 -3.1415597 0.9505172 -0.30847909 -380.65905 0 732900 -380.65905 -380.65905 -0.12358218 -0.050979845 -0.10325977 -0.21650694 -380.65905 0 733000 -380.65905 -380.65905 0.039699141 -0.071772488 0.054121694 0.13674822 -380.65905 0 733100 -380.65905 -380.65905 0.00035555931 -4.1499806e-05 0.0020938631 -0.00098568537 -380.65905 0 733200 -380.65905 -380.65905 2.6205013e-05 3.0381684e-05 1.1424418e-05 3.6808937e-05 -380.65905 0 733300 -380.65905 -380.65905 3.424778e-08 5.3214821e-08 4.316996e-08 6.3585588e-09 -380.65905 0 733400 -380.65905 -380.65905 2.5255451e-09 5.4488085e-09 -3.3566286e-09 5.4844555e-09 -380.65905 0 733412 -380.65905 -380.65905 2.3477124e-09 2.2038786e-09 2.6578969e-10 4.5734689e-09 -380.65905 0 Loop time of 1.98431 on 1 procs for 814 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 = -380.658268122 -380.659051897 -380.659051897 Force two-norm initial, final = 0.614555 9.36233e-12 Force max component initial, final = 0.415585 3.99366e-12 Final line search alpha, max atom move = 1 3.99366e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7629 | 1.7629 | 1.7629 | 0.0 | 88.84 Neigh | 0.044686 | 0.044686 | 0.044686 | 0.0 | 2.25 Comm | 0.036586 | 0.036586 | 0.036586 | 0.0 | 1.84 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.00094795 | 0.00094795 | 0.00094795 | 0.0 | 0.05 Other | | 0.139 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 733412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733412 -380.69252 -380.69252 -226.59208 -593.81209 211.75414 -297.7183 -380.69252 0 733500 -380.69293 -380.69293 0.7141827 2.1413569 2.6513146 -2.6501235 -380.69293 0 733600 -380.69293 -380.69293 2.5081207 1.2749847 1.5728603 4.676517 -380.69293 0 733700 -380.69293 -380.69293 0.85977687 1.08604 0.59156863 0.90172203 -380.69293 0 733800 -380.69293 -380.69293 -0.29107659 -0.94837146 -0.43529634 0.51043803 -380.69293 0 733900 -380.69293 -380.69293 -0.19539875 -0.23907654 -0.3365894 -0.01053032 -380.69293 0 734000 -380.69293 -380.69293 -0.011866176 -0.026050931 -0.0021462981 -0.0074012992 -380.69293 0 734100 -380.69293 -380.69293 -0.0034396 -0.0033673559 -0.007786778 0.00083533381 -380.69293 0 734151 -380.69293 -380.69293 0.0001344391 0.00014599516 0.00014012616 0.00011719599 -380.69293 0 Loop time of 1.74966 on 1 procs for 739 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 = -380.692516755 -380.692930628 -380.692930628 Force two-norm initial, final = 0.610993 2.10081e-07 Force max component initial, final = 0.518426 1.27484e-07 Final line search alpha, max atom move = 1 1.27484e-07 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4698 | 1.4698 | 1.4698 | 0.0 | 84.01 Neigh | 0.042767 | 0.042767 | 0.042767 | 0.0 | 2.44 Comm | 0.045779 | 0.045779 | 0.045779 | 0.0 | 2.62 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.01 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.05 Other | | 0.1903 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 734151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734151 -380.70193 -380.70193 -127.86248 -556.30361 268.16491 -95.448738 -380.70193 0 734200 -380.7021 -380.7021 4.9886311 7.1958733 3.1171316 4.6528885 -380.7021 0 734300 -380.70211 -380.70211 2.6235137 8.070189 0.40734614 -0.60699394 -380.70211 0 734400 -380.70211 -380.70211 0.060507767 0.030983307 0.12186452 0.02867547 -380.70211 0 734500 -380.70211 -380.70211 0.024205045 -0.056246296 0.052671074 0.076190358 -380.70211 0 734600 -380.70211 -380.70211 -0.0025339159 -0.0025054526 -0.002728732 -0.0023675633 -380.70211 0 734683 -380.70211 -380.70211 6.3697655e-06 9.9560107e-06 -5.1798732e-07 9.6712732e-06 -380.70211 0 Loop time of 1.02677 on 1 procs for 532 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 = -380.701931386 -380.702109497 -380.702109497 Force two-norm initial, final = 0.546028 1.32111e-08 Force max component initial, final = 0.485599 8.69299e-09 Final line search alpha, max atom move = 1 8.69299e-09 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93444 | 0.93444 | 0.93444 | 0.0 | 91.01 Neigh | 0.0095191 | 0.0095191 | 0.0095191 | 0.0 | 0.93 Comm | 0.020451 | 0.020451 | 0.020451 | 0.0 | 1.99 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.05 Other | | 0.06171 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 734683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734683 -380.68684 -380.68684 9.4618651 -395.95254 330.36988 93.968255 -380.68684 0 734700 -380.68695 -380.68695 -4.5786023 3.4366911 -5.9917199 -11.180778 -380.68695 0 734800 -380.68696 -380.68696 -3.4792332 -9.1159183 -2.5828949 1.2611137 -380.68696 0 734900 -380.68696 -380.68696 0.1134331 0.044405276 0.056452692 0.23944132 -380.68696 0 735000 -380.68696 -380.68696 0.16148094 0.22327047 0.14959069 0.11158167 -380.68696 0 735100 -380.68696 -380.68696 0.055887466 0.24954215 0.028106064 -0.10998582 -380.68696 0 735200 -380.68696 -380.68696 0.018216981 0.072223184 0.012708515 -0.030280756 -380.68696 0 735300 -380.68696 -380.68696 0.12994905 0.2916415 0.080341559 0.017864098 -380.68696 0 735400 -380.68696 -380.68696 0.024050582 0.1211803 -0.0085428454 -0.040485713 -380.68696 0 735500 -380.68696 -380.68696 -4.3525101e-05 -0.00022162814 0.00014567399 -5.4621156e-05 -380.68696 0 735600 -380.68696 -380.68696 -4.4558686e-08 -1.3674361e-07 5.7585769e-07 -5.7279013e-07 -380.68696 0 735700 -380.68696 -380.68696 -4.8111025e-09 -1.9924359e-08 -1.6597758e-09 7.1508277e-09 -380.68696 0 735753 -380.68696 -380.68696 6.1796213e-09 8.6661858e-09 6.5186328e-09 3.3540454e-09 -380.68696 0 Loop time of 2.14709 on 1 procs for 1070 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 = -380.686841748 -380.686963086 -380.686963086 Force two-norm initial, final = 0.457724 1.02621e-11 Force max component initial, final = 0.345597 7.56643e-12 Final line search alpha, max atom move = 1 7.56643e-12 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.928 | 1.928 | 1.928 | 0.0 | 89.80 Neigh | 0.0075042 | 0.0075042 | 0.0075042 | 0.0 | 0.35 Comm | 0.040419 | 0.040419 | 0.040419 | 0.0 | 1.88 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.01 Modify | 0.0011716 | 0.0011716 | 0.0011716 | 0.0 | 0.05 Other | | 0.1697 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 735753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735753 -380.64852 -380.64852 153.31957 -189.89027 382.42935 267.41962 -380.64852 0 735800 -380.64873 -380.64873 -3.3843555 -2.3181928 -5.1024683 -2.7324055 -380.64873 0 735900 -380.64874 -380.64874 -0.66828658 -1.179221 -2.2883057 1.4626669 -380.64874 0 736000 -380.64874 -380.64874 -0.17405937 -0.27702783 -0.1411269 -0.10402338 -380.64874 0 736100 -380.64874 -380.64874 -0.001058058 0.014315291 -0.0061068528 -0.011382613 -380.64874 0 736200 -380.64874 -380.64874 9.4085633e-06 1.3558106e-05 4.071446e-06 1.0596138e-05 -380.64874 0 736300 -380.64874 -380.64874 6.8186034e-09 6.0744076e-09 -6.3829585e-08 7.8210988e-08 -380.64874 0 736400 -380.64874 -380.64874 2.6904454e-08 2.9591682e-08 3.2435606e-08 1.8686075e-08 -380.64874 0 736442 -380.64874 -380.64874 -2.5222105e-09 -4.6603788e-09 -4.8789882e-09 1.9727356e-09 -380.64874 0 Loop time of 1.34491 on 1 procs for 689 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 = -380.64852104 -380.648739049 -380.648739049 Force two-norm initial, final = 0.441278 6.65613e-12 Force max component initial, final = 0.333796 4.25801e-12 Final line search alpha, max atom move = 1 4.25801e-12 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2159 | 1.2159 | 1.2159 | 0.0 | 90.41 Neigh | 0.015802 | 0.015802 | 0.015802 | 0.0 | 1.17 Comm | 0.027922 | 0.027922 | 0.027922 | 0.0 | 2.08 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00080085 | 0.00080085 | 0.00080085 | 0.0 | 0.06 Other | | 0.08429 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 736442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736442 -380.59132 -380.59132 279.29701 -21.139527 408.67688 450.35369 -380.59132 0 736500 -380.59187 -380.59187 -19.940538 -23.784725 -15.86301 -20.173879 -380.59187 0 736600 -380.5919 -380.5919 3.2496666 4.3439679 1.439748 3.965284 -380.5919 0 736700 -380.5919 -380.5919 -0.38418033 0.27708284 -5.8592162 4.4295924 -380.5919 0 736800 -380.5919 -380.5919 0.028996771 0.073865311 0.17761255 -0.16448754 -380.5919 0 736900 -380.5919 -380.5919 -0.011521018 -0.0085146836 -0.013383363 -0.012665009 -380.5919 0 736929 -380.5919 -380.5919 0.00032616786 -0.00048317398 0.0022427376 -0.00078106003 -380.5919 0 Loop time of 0.91804 on 1 procs for 487 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.591322979 -380.591902106 -380.591902106 Force two-norm initial, final = 0.536402 2.1883e-06 Force max component initial, final = 0.393122 1.95776e-06 Final line search alpha, max atom move = 1 1.95776e-06 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78148 | 0.78148 | 0.78148 | 0.0 | 85.12 Neigh | 0.056039 | 0.056039 | 0.056039 | 0.0 | 6.10 Comm | 0.022015 | 0.022015 | 0.022015 | 0.0 | 2.40 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.06 Other | | 0.05785 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36062 ave 36062 max 36062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36062 Ave neighs/atom = 310.879 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 : 736929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736929 -380.52379 -380.52379 323.25096 -16.922609 382.82558 603.84989 -380.52379 0 737000 -380.52498 -380.52498 17.52193 35.622172 12.254462 4.6891568 -380.52498 0 737100 -380.52499 -380.52499 -0.40847578 -0.33457433 2.401186 -3.292039 -380.52499 0 737200 -380.52499 -380.52499 1.5154221 0.56848245 3.128662 0.84912189 -380.52499 0 737300 -380.52499 -380.52499 -0.048201375 0.16754817 -0.031305777 -0.28084652 -380.52499 0 737400 -380.52499 -380.52499 0.028787326 0.023116209 0.037848177 0.025397592 -380.52499 0 737462 -380.52499 -380.52499 0.00039922359 0.00038301523 0.00045916423 0.00035549131 -380.52499 0 Loop time of 1.14205 on 1 procs for 533 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 = -380.523791876 -380.524989351 -380.524989351 Force two-norm initial, final = 0.634546 8.1708e-07 Force max component initial, final = 0.527209 4.00929e-07 Final line search alpha, max atom move = 1 4.00929e-07 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0131 | 1.0131 | 1.0131 | 0.0 | 88.71 Neigh | 0.0319 | 0.0319 | 0.0319 | 0.0 | 2.79 Comm | 0.023479 | 0.023479 | 0.023479 | 0.0 | 2.06 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.01 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.05 Other | | 0.07288 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36034 ave 36034 max 36034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36034 Ave neighs/atom = 310.638 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 : 737462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737462 -380.45513 -380.45513 243.49864 -200.3563 312.80635 618.04589 -380.45513 0 737500 -380.45645 -380.45645 53.352114 46.957332 37.280862 75.818148 -380.45645 0 737600 -380.45651 -380.45651 4.0352431 3.0500226 -9.3984843 18.454191 -380.45651 0 737700 -380.45651 -380.45651 -1.7804529 -2.0250082 -1.1227768 -2.1935739 -380.45651 0 737800 -380.45651 -380.45651 0.055102899 0.18662155 0.22578845 -0.2471013 -380.45651 0 737900 -380.45651 -380.45651 -3.6837376e-05 -2.8090957e-05 -3.8197396e-05 -4.4223776e-05 -380.45651 0 738000 -380.45651 -380.45651 -1.9872121e-06 -2.8080404e-06 -2.4013087e-06 -7.5228727e-07 -380.45651 0 738100 -380.45651 -380.45651 2.3447752e-09 8.5889165e-08 -6.1225818e-08 -1.7629022e-08 -380.45651 0 738146 -380.45651 -380.45651 5.1645851e-10 2.1316643e-09 9.1100964e-11 -6.7338973e-10 -380.45651 0 Loop time of 1.42037 on 1 procs for 684 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 = -380.455127495 -380.456513496 -380.456513496 Force two-norm initial, final = 0.641017 2.6279e-12 Force max component initial, final = 0.539722 1.86222e-12 Final line search alpha, max atom move = 1 1.86222e-12 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.242 | 1.242 | 1.242 | 0.0 | 87.44 Neigh | 0.065866 | 0.065866 | 0.065866 | 0.0 | 4.64 Comm | 0.029935 | 0.029935 | 0.029935 | 0.0 | 2.11 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00073051 | 0.00073051 | 0.00073051 | 0.0 | 0.05 Other | | 0.08172 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35994 ave 35994 max 35994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35994 Ave neighs/atom = 310.293 Neighbor list builds = 92 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 738146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738146 -380.39168 -380.39168 104.55134 -424.70445 228.3647 509.99376 -380.39168 0 738200 -380.39265 -380.39265 -4.3040203 -8.6937166 -0.36749801 -3.8508462 -380.39265 0 738300 -380.39269 -380.39269 -1.4061213 -0.02192801 -0.65732059 -3.5391152 -380.39269 0 738400 -380.39269 -380.39269 -0.49907259 -0.61191795 -0.55418723 -0.33111258 -380.39269 0 738500 -380.39269 -380.39269 0.12281704 0.10864589 0.10597265 0.15383258 -380.39269 0 738565 -380.39269 -380.39269 -0.061457729 -0.076294832 -0.0210774 -0.087000957 -380.39269 0 Loop time of 1.07675 on 1 procs for 419 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 = -380.391679285 -380.39269175 -380.39269175 Force two-norm initial, final = 0.620625 0.00010329 Force max component initial, final = 0.445441 7.59749e-05 Final line search alpha, max atom move = 1 7.59749e-05 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91511 | 0.91511 | 0.91511 | 0.0 | 84.99 Neigh | 0.03887 | 0.03887 | 0.03887 | 0.0 | 3.61 Comm | 0.018245 | 0.018245 | 0.018245 | 0.0 | 1.69 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.05 Other | | 0.1039 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35962 ave 35962 max 35962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35962 Ave neighs/atom = 310.017 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 : 738565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738565 -380.33947 -380.33947 25.978728 -443.3546 147.26003 374.03076 -380.33947 0 738600 -380.33999 -380.33999 7.8210539 10.007832 13.85761 -0.40228014 -380.33999 0 738700 -380.34003 -380.34003 -4.3543949 1.1779646 -3.7771341 -10.464015 -380.34003 0 738800 -380.34003 -380.34003 -0.11148516 -0.062889965 -0.2295515 -0.042013998 -380.34003 0 738900 -380.34003 -380.34003 -0.10569786 -0.013890434 -0.18496001 -0.11824312 -380.34003 0 739000 -380.34003 -380.34003 0.00010102155 0.0037000564 -0.0027289484 -0.00066804338 -380.34003 0 739100 -380.34003 -380.34003 0.00051214684 -0.0018111703 0.0032567315 9.0879319e-05 -380.34003 0 739200 -380.34003 -380.34003 0.00010295592 0.00030419427 8.8940323e-05 -8.4266837e-05 -380.34003 0 739300 -380.34003 -380.34003 1.2788192e-05 1.421145e-05 1.0710099e-05 1.3443028e-05 -380.34003 0 739400 -380.34003 -380.34003 1.9328087e-07 1.3545992e-07 2.5237778e-07 1.920049e-07 -380.34003 0 739500 -380.34003 -380.34003 -8.702778e-09 -3.9618859e-09 3.8855694e-09 -2.6032017e-08 -380.34003 0 739503 -380.34003 -380.34003 3.1316511e-09 3.4210989e-09 -1.1010688e-09 7.0749233e-09 -380.34003 0 Loop time of 2.15652 on 1 procs for 938 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 = -380.339465649 -380.340031505 -380.340031505 Force two-norm initial, final = 0.527111 7.92689e-12 Force max component initial, final = 0.387271 6.17883e-12 Final line search alpha, max atom move = 1 6.17883e-12 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.953 | 1.953 | 1.953 | 0.0 | 90.56 Neigh | 0.041693 | 0.041693 | 0.041693 | 0.0 | 1.93 Comm | 0.038267 | 0.038267 | 0.038267 | 0.0 | 1.77 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.0010631 | 0.0010631 | 0.0010631 | 0.0 | 0.05 Other | | 0.1223 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5963 ave 5963 max 5963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 739503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739503 -380.30635 -380.30635 2.401787 -276.66142 66.771454 217.09533 -380.30635 0 739600 -380.30655 -380.30655 -5.3324342 7.3392354 -3.8758309 -19.460707 -380.30655 0 739700 -380.30655 -380.30655 -0.3632138 -0.5114432 -0.012246017 -0.56595219 -380.30655 0 739800 -380.30655 -380.30655 0.35807434 0.53607943 0.1445816 0.39356198 -380.30655 0 739900 -380.30655 -380.30655 0.017945422 0.026339916 0.071459535 -0.043963184 -380.30655 0 740000 -380.30655 -380.30655 0.0080810571 0.0046417367 0.012071192 0.0075302423 -380.30655 0 740100 -380.30655 -380.30655 0.002008018 0.0008217902 0.0024122261 0.0027900377 -380.30655 0 740200 -380.30655 -380.30655 5.2964357e-05 0.00016828044 8.042256e-05 -8.980993e-05 -380.30655 0 740300 -380.30655 -380.30655 -2.1849518e-07 1.4502603e-07 -6.0424295e-07 -1.9626862e-07 -380.30655 0 740400 -380.30655 -380.30655 -8.8359416e-09 -3.3001862e-08 1.3042335e-08 -6.5482978e-09 -380.30655 0 740424 -380.30655 -380.30655 -7.4604371e-09 -9.1729747e-09 -7.1447458e-09 -6.0635907e-09 -380.30655 0 Loop time of 3.05412 on 1 procs for 921 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 = -380.306354668 -380.306548958 -380.306548958 Force two-norm initial, final = 0.314907 1.29165e-11 Force max component initial, final = 0.241673 8.01437e-12 Final line search alpha, max atom move = 1 8.01437e-12 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6956 | 2.6956 | 2.6956 | 0.0 | 88.26 Neigh | 0.06008 | 0.06008 | 0.06008 | 0.0 | 1.97 Comm | 0.083082 | 0.083082 | 0.083082 | 0.0 | 2.72 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.0011144 | 0.0011144 | 0.0011144 | 0.0 | 0.04 Other | | 0.214 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 740424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740424 -380.2977 -380.2977 -22.190613 -57.918887 -22.222003 13.56905 -380.2977 0 740500 -380.29773 -380.29773 -2.6575946 -2.446369 -2.5726818 -2.9537329 -380.29773 0 740600 -380.29773 -380.29773 0.12042947 -0.013939087 0.17497768 0.2002498 -380.29773 0 740700 -380.29773 -380.29773 0.060238853 0.080333609 0.018900135 0.081482816 -380.29773 0 740800 -380.29773 -380.29773 3.9386362e-05 0.0055873777 -0.0045857116 -0.00088350695 -380.29773 0 740900 -380.29773 -380.29773 2.8257035e-05 -0.00026526512 0.00029506158 5.4974641e-05 -380.29773 0 741000 -380.29773 -380.29773 7.5869997e-08 -1.5307431e-06 1.9648804e-06 -2.0652724e-07 -380.29773 0 741081 -380.29773 -380.29773 -2.3717045e-09 7.2269317e-08 1.0346401e-09 -8.0419071e-08 -380.29773 0 Loop time of 1.34843 on 1 procs for 657 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.297699324 -380.297729596 -380.297729596 Force two-norm initial, final = 0.0574281 1.01853e-10 Force max component initial, final = 0.050595 7.02477e-11 Final line search alpha, max atom move = 1 7.02477e-11 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1788 | 1.1788 | 1.1788 | 0.0 | 87.42 Neigh | 0.016313 | 0.016313 | 0.016313 | 0.0 | 1.21 Comm | 0.052402 | 0.052402 | 0.052402 | 0.0 | 3.89 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.06 Other | | 0.09999 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 741081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741081 -380.31402 -380.31402 -54.674962 156.50552 -113.45557 -207.07485 -380.31402 0 741100 -380.3142 -380.3142 -48.211871 -40.364876 -28.041732 -76.229007 -380.3142 0 741200 -380.31423 -380.31423 0.0095820701 2.3974703 1.5446053 -3.9133294 -380.31423 0 741300 -380.31423 -380.31423 2.0330589 2.0300578 2.0471522 2.0219668 -380.31423 0 741400 -380.31423 -380.31423 0.36081633 -1.1065677 -0.7841387 2.9731554 -380.31423 0 741500 -380.31423 -380.31423 0.051550059 0.094716844 0.081989354 -0.022056022 -380.31423 0 741600 -380.31423 -380.31423 0.081445151 0.29417394 -0.056414996 0.0065765081 -380.31423 0 741700 -380.31423 -380.31423 0.0096562285 0.0036027128 0.013034261 0.012331712 -380.31423 0 741800 -380.31423 -380.31423 2.0673119e-06 -0.00012049122 0.00014508588 -1.8392725e-05 -380.31423 0 741900 -380.31423 -380.31423 1.6382905e-08 3.7336262e-08 1.9033734e-09 9.9090796e-09 -380.31423 0 741936 -380.31423 -380.31423 1.1667891e-07 1.416228e-07 1.0769954e-07 1.0071438e-07 -380.31423 0 Loop time of 1.7022 on 1 procs for 855 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 = -380.314021493 -380.314231808 -380.314231808 Force two-norm initial, final = 0.251256 1.8792e-10 Force max component initial, final = 0.180887 1.23693e-10 Final line search alpha, max atom move = 1 1.23693e-10 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4871 | 1.4871 | 1.4871 | 0.0 | 87.36 Neigh | 0.06252 | 0.06252 | 0.06252 | 0.0 | 3.67 Comm | 0.038419 | 0.038419 | 0.038419 | 0.0 | 2.26 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.01 Modify | 0.00099039 | 0.00099039 | 0.00099039 | 0.0 | 0.06 Other | | 0.1129 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 741936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741936 -380.35149 -380.35149 -100.1201 306.43516 -201.02554 -405.76992 -380.35149 0 742000 -380.35215 -380.35215 -0.24804754 -5.684006 2.3581812 2.5816822 -380.35215 0 742100 -380.35216 -380.35216 1.0919213 -1.6276602 2.6528872 2.2505369 -380.35216 0 742200 -380.35216 -380.35216 0.019195485 -0.014720515 0.041477778 0.030829191 -380.35216 0 742300 -380.35216 -380.35216 -0.00081271392 -0.0013665776 -0.0011476435 7.6079359e-05 -380.35216 0 742363 -380.35216 -380.35216 3.7452774e-07 5.2811162e-06 -5.2822572e-06 1.1247242e-06 -380.35216 0 Loop time of 0.772231 on 1 procs for 427 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.35149152 -380.352158432 -380.352158432 Force two-norm initial, final = 0.483741 7.01386e-09 Force max component initial, final = 0.354435 4.61394e-09 Final line search alpha, max atom move = 1 4.61394e-09 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6753 | 0.6753 | 0.6753 | 0.0 | 87.45 Neigh | 0.027499 | 0.027499 | 0.027499 | 0.0 | 3.56 Comm | 0.018059 | 0.018059 | 0.018059 | 0.0 | 2.34 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.06 Other | | 0.05082 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 742363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742363 -380.40447 -380.40447 -203.66487 259.60585 -292.16065 -578.43982 -380.40447 0 742400 -380.40565 -380.40565 0.14983187 3.3635661 29.183884 -32.097955 -380.40565 0 742500 -380.40573 -380.40573 1.8680872 -0.11220642 4.305438 1.4110299 -380.40573 0 742600 -380.40573 -380.40573 -0.35794087 -0.33179609 -0.93415886 0.19213234 -380.40573 0 742700 -380.40573 -380.40573 -0.13758391 -0.15768984 -0.33348744 0.078425559 -380.40573 0 742800 -380.40573 -380.40573 -0.033002317 -0.028203508 -0.034198408 -0.036605033 -380.40573 0 742900 -380.40573 -380.40573 -0.00020200262 -0.00010619795 -0.00026538914 -0.00023442077 -380.40573 0 743000 -380.40573 -380.40573 -2.047817e-06 -1.852311e-07 1.170931e-06 -7.1291508e-06 -380.40573 0 743100 -380.40573 -380.40573 -4.5737939e-08 -1.5633153e-07 -3.0388832e-07 3.2300604e-07 -380.40573 0 743200 -380.40573 -380.40573 6.5597439e-10 -1.3607461e-09 2.3616719e-09 9.6699737e-10 -380.40573 0 743225 -380.40573 -380.40573 2.9278072e-09 3.8882374e-09 1.5119872e-09 3.3831972e-09 -380.40573 0 Loop time of 1.8651 on 1 procs for 862 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 = -380.404471657 -380.405732344 -380.405732344 Force two-norm initial, final = 0.619462 4.97592e-12 Force max component initial, final = 0.505212 3.39473e-12 Final line search alpha, max atom move = 1 3.39473e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.61 | 1.61 | 1.61 | 0.0 | 86.33 Neigh | 0.066794 | 0.066794 | 0.066794 | 0.0 | 3.58 Comm | 0.03864 | 0.03864 | 0.03864 | 0.0 | 2.07 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.01 Modify | 0.0009346 | 0.0009346 | 0.0009346 | 0.0 | 0.05 Other | | 0.1484 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35962 ave 35962 max 35962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35962 Ave neighs/atom = 310.017 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 : 743225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743225 -380.4679 -380.4679 -316.27543 103.06028 -381.71656 -670.17 -380.4679 0 743300 -380.46939 -380.46939 41.694423 34.380864 47.098883 43.603521 -380.46939 0 743400 -380.46946 -380.46946 14.274157 12.520628 18.909918 11.391926 -380.46946 0 743500 -380.46946 -380.46946 0.66107482 0.88014464 -0.89823164 2.0013115 -380.46946 0 743600 -380.46946 -380.46946 -0.00036661892 0.027103961 -0.034868807 0.0066649897 -380.46946 0 743700 -380.46946 -380.46946 -0.0028478738 -0.0016322261 -0.0040058495 -0.0029055458 -380.46946 0 743800 -380.46946 -380.46946 -3.9720598e-05 -3.2450623e-05 -2.1885e-05 -6.4826169e-05 -380.46946 0 743900 -380.46946 -380.46946 -7.6323432e-07 -7.2647348e-06 7.5921627e-06 -2.6171309e-06 -380.46946 0 744000 -380.46946 -380.46946 8.1046802e-08 9.031307e-08 7.9834975e-08 7.299236e-08 -380.46946 0 744100 -380.46946 -380.46946 -2.774131e-09 -1.9498088e-08 -5.9417587e-09 1.7117453e-08 -380.46946 0 744188 -380.46946 -380.46946 -2.0922344e-09 -7.5896089e-09 1.1895602e-09 1.233455e-10 -380.46946 0 Loop time of 2.69616 on 1 procs for 963 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.467904229 -380.469459459 -380.469459459 Force two-norm initial, final = 0.691298 7.59577e-12 Force max component initial, final = 0.585231 6.62511e-12 Final line search alpha, max atom move = 1 6.62511e-12 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2571 | 2.2571 | 2.2571 | 0.0 | 83.72 Neigh | 0.17138 | 0.17138 | 0.17138 | 0.0 | 6.36 Comm | 0.058198 | 0.058198 | 0.058198 | 0.0 | 2.16 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.0011473 | 0.0011473 | 0.0011473 | 0.0 | 0.04 Other | | 0.2081 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 Neighbor list builds = 172 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 744188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744188 -380.53382 -380.53382 -333.82329 41.93131 -452.51297 -590.88822 -380.53382 0 744200 -380.53467 -380.53467 88.835658 -19.608482 217.14415 68.971307 -380.53467 0 744300 -380.53488 -380.53488 -8.2312229 -14.028871 -6.6190808 -4.045717 -380.53488 0 744400 -380.53489 -380.53489 0.05011204 0.077849389 -0.14308083 0.21556756 -380.53489 0 744500 -380.53489 -380.53489 0.058806082 0.086767539 -0.029745006 0.11939571 -380.53489 0 744600 -380.53489 -380.53489 -0.010243421 -0.02315427 -0.032158078 0.024582087 -380.53489 0 744700 -380.53489 -380.53489 0.028725627 -0.037283566 0.049165024 0.074295424 -380.53489 0 744800 -380.53489 -380.53489 -4.8930024e-05 -0.00032247853 3.3251672e-05 0.00014243678 -380.53489 0 744900 -380.53489 -380.53489 -2.1626457e-08 -1.4896788e-08 -1.4993633e-08 -3.4988952e-08 -380.53489 0 745000 -380.53489 -380.53489 -1.2187178e-08 -4.0540077e-09 -2.6884107e-08 -5.6234185e-09 -380.53489 0 745058 -380.53489 -380.53489 3.6700301e-09 1.098595e-09 -2.4721155e-09 1.2383611e-08 -380.53489 0 Loop time of 1.71137 on 1 procs for 870 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 = -380.533815373 -380.534887788 -380.534887788 Force two-norm initial, final = 0.659694 1.18643e-11 Force max component initial, final = 0.515878 1.08114e-11 Final line search alpha, max atom move = 1 1.08114e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4835 | 1.4835 | 1.4835 | 0.0 | 86.68 Neigh | 0.06673 | 0.06673 | 0.06673 | 0.0 | 3.90 Comm | 0.037175 | 0.037175 | 0.037175 | 0.0 | 2.17 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.0010092 | 0.0010092 | 0.0010092 | 0.0 | 0.06 Other | | 0.1228 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 745058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745058 -380.58968 -380.58968 -223.03757 177.37644 -470.50366 -375.98551 -380.58968 0 745100 -380.59008 -380.59008 4.453184 4.5657304 -2.7778332 11.571655 -380.59008 0 745200 -380.59009 -380.59009 -4.0758553 -6.057332 -4.1341336 -2.0361003 -380.59009 0 745300 -380.5901 -380.5901 2.0646743 1.5406433 2.9444027 1.7089769 -380.5901 0 745400 -380.5901 -380.5901 0.0040216648 -0.0060629073 0.0050107594 0.013117142 -380.5901 0 745500 -380.5901 -380.5901 -0.0037886499 -0.0056050913 -0.0039204547 -0.0018404036 -380.5901 0 745600 -380.5901 -380.5901 -1.9584239e-05 0.00036841525 -0.00017991165 -0.00024725631 -380.5901 0 745700 -380.5901 -380.5901 1.3906758e-05 1.4891639e-05 1.8426356e-05 8.4022778e-06 -380.5901 0 745800 -380.5901 -380.5901 -8.1013037e-08 -9.2170783e-08 -5.2415231e-08 -9.8453098e-08 -380.5901 0 745900 -380.5901 -380.5901 3.1546263e-08 2.9749738e-08 2.7082303e-08 3.7806748e-08 -380.5901 0 745973 -380.5901 -380.5901 1.2667089e-09 2.3577388e-09 -8.1224388e-10 2.2546316e-09 -380.5901 0 Loop time of 2.43115 on 1 procs for 915 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 = -380.58967936 -380.590096212 -380.590096212 Force two-norm initial, final = 0.551319 3.25094e-12 Force max component initial, final = 0.410684 2.0572e-12 Final line search alpha, max atom move = 1 2.0572e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1197 | 2.1197 | 2.1197 | 0.0 | 87.19 Neigh | 0.061239 | 0.061239 | 0.061239 | 0.0 | 2.52 Comm | 0.052128 | 0.052128 | 0.052128 | 0.0 | 2.14 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.0010266 | 0.0010266 | 0.0010266 | 0.0 | 0.04 Other | | 0.1969 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 Neighbor list builds = 80 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 745973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745973 -380.62451 -380.62451 -72.261454 387.61465 -439.50279 -164.89622 -380.62451 0 746000 -380.62469 -380.62469 1.4645221 3.8167439 3.0198155 -2.4429931 -380.62469 0 746100 -380.6247 -380.6247 -0.34136687 0.35683998 -1.7093657 0.32842514 -380.6247 0 746200 -380.6247 -380.6247 0.30335805 0.13545148 0.11747436 0.65714829 -380.6247 0 746300 -380.6247 -380.6247 -0.027974676 -0.080510047 -0.023658019 0.020244038 -380.6247 0 746400 -380.6247 -380.6247 -3.7296077e-05 0.00033813038 0.000181942 -0.00063196062 -380.6247 0 746500 -380.6247 -380.6247 5.309619e-08 -1.7638969e-08 -1.6397375e-08 1.9332491e-07 -380.6247 0 746600 -380.6247 -380.6247 3.1246504e-08 1.1012269e-08 3.9417848e-08 4.3309396e-08 -380.6247 0 746700 -380.6247 -380.6247 2.0451048e-09 -1.7199188e-09 1.3354324e-09 6.5198008e-09 -380.6247 0 746779 -380.6247 -380.6247 6.5706917e-09 1.1153944e-08 5.0375622e-09 3.5205689e-09 -380.6247 0 Loop time of 1.55607 on 1 procs for 806 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.62451312 -380.62469894 -380.62469894 Force two-norm initial, final = 0.531811 1.12837e-11 Force max component initial, final = 0.383571 9.73077e-12 Final line search alpha, max atom move = 1 9.73077e-12 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.395 | 1.395 | 1.395 | 0.0 | 89.65 Neigh | 0.010505 | 0.010505 | 0.010505 | 0.0 | 0.68 Comm | 0.033141 | 0.033141 | 0.033141 | 0.0 | 2.13 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.01 Modify | 0.00092459 | 0.00092459 | 0.00092459 | 0.0 | 0.06 Other | | 0.1163 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 746779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746779 -380.63323 -380.63323 72.557239 567.96908 -384.61795 34.320588 -380.63323 0 746800 -380.63341 -380.63341 -6.5781609 -5.9829831 -11.60582 -2.1456796 -380.63341 0 746900 -380.63341 -380.63341 -2.8628362 -1.1655037 -4.0594149 -3.3635899 -380.63341 0 747000 -380.63341 -380.63341 -2.3881135 -1.726428 -3.6360161 -1.8018965 -380.63341 0 747100 -380.63341 -380.63341 -1.5792221 -1.1592603 -2.3973521 -1.1810539 -380.63341 0 747200 -380.63342 -380.63342 0.92760816 1.0098221 1.0233468 0.7496556 -380.63342 0 747300 -380.63342 -380.63342 -0.013960549 0.32246713 -0.045707732 -0.31864104 -380.63342 0 747400 -380.63342 -380.63342 7.6409349e-05 -0.01690508 -0.030324862 0.04745917 -380.63342 0 747500 -380.63342 -380.63342 -0.077150701 -0.075364253 -0.049342658 -0.10674519 -380.63342 0 747600 -380.63342 -380.63342 -0.0021697587 0.0039649626 0.00087042974 -0.011344668 -380.63342 0 747700 -380.63342 -380.63342 -2.6844169e-06 -1.0311347e-06 -1.4985148e-07 -6.8722644e-06 -380.63342 0 747716 -380.63342 -380.63342 -4.9039896e-07 3.8913528e-07 -4.4500406e-07 -1.4153281e-06 -380.63342 0 Loop time of 2.27039 on 1 procs for 937 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 = -380.633234158 -380.633415149 -380.633415149 Force two-norm initial, final = 0.599576 2.76812e-09 Force max component initial, final = 0.495665 1.23522e-09 Final line search alpha, max atom move = 1 1.23522e-09 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0164 | 2.0164 | 2.0164 | 0.0 | 88.81 Neigh | 0.0063341 | 0.0063341 | 0.0063341 | 0.0 | 0.28 Comm | 0.052209 | 0.052209 | 0.052209 | 0.0 | 2.30 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.01 Modify | 0.0011342 | 0.0011342 | 0.0011342 | 0.0 | 0.05 Other | | 0.1941 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 747716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747716 -380.61452 -380.61452 187.95856 658.68829 -321.82189 227.00927 -380.61452 0 747800 -380.61484 -380.61484 0.58511911 -5.7918939 -6.2604527 13.807704 -380.61484 0 747900 -380.61484 -380.61484 0.13524568 0.29295807 1.9837686 -1.8709897 -380.61484 0 748000 -380.61484 -380.61484 0.0123548 0.2367 -0.10448821 -0.095147387 -380.61484 0 748100 -380.61484 -380.61484 -0.00053796857 -0.00034387226 -0.0002366714 -0.0010333621 -380.61484 0 748200 -380.61484 -380.61484 -3.7216399e-06 -4.6098161e-06 -2.0062739e-06 -4.5488296e-06 -380.61484 0 748300 -380.61484 -380.61484 -7.30817e-10 -9.334565e-10 -1.0994338e-09 -1.5956066e-10 -380.61484 0 748302 -380.61484 -380.61484 -1.3603672e-08 -2.1588895e-08 -6.6059158e-09 -1.2616205e-08 -380.61484 0 Loop time of 1.33163 on 1 procs for 586 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 = -380.614521312 -380.61483996 -380.61483996 Force two-norm initial, final = 0.670886 2.26317e-11 Force max component initial, final = 0.574862 1.88361e-11 Final line search alpha, max atom move = 1 1.88361e-11 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1756 | 1.1756 | 1.1756 | 0.0 | 88.29 Neigh | 0.04526 | 0.04526 | 0.04526 | 0.0 | 3.40 Comm | 0.026199 | 0.026199 | 0.026199 | 0.0 | 1.97 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.05 Other | | 0.0837 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 748302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748302 -380.56889 -380.56889 245.02105 615.2451 -269.834 389.65207 -380.56889 0 748400 -380.56947 -380.56947 1.1157807 -1.9612762 3.8068516 1.5017667 -380.56947 0 748500 -380.56947 -380.56947 -0.025171599 0.18441076 -0.10405289 -0.15587267 -380.56947 0 748600 -380.56947 -380.56947 -0.024153758 0.008121611 -0.075943088 -0.0046397986 -380.56947 0 748700 -380.56947 -380.56947 9.6970809e-05 3.2812134e-05 5.0617779e-05 0.00020748251 -380.56947 0 748800 -380.56947 -380.56947 3.0112805e-05 0.00038227958 -0.00038507832 9.3137163e-05 -380.56947 0 748900 -380.56947 -380.56947 4.6968828e-07 1.3111441e-06 -6.6198291e-06 6.7177499e-06 -380.56947 0 749000 -380.56947 -380.56947 6.4816305e-08 -1.0092018e-06 1.7997851e-06 -5.9613439e-07 -380.56947 0 749100 -380.56947 -380.56947 -2.0371739e-08 3.5891237e-08 7.4293393e-08 -1.7129985e-07 -380.56947 0 749200 -380.56947 -380.56947 5.0768462e-08 4.7583282e-08 3.5476909e-08 6.9245193e-08 -380.56947 0 749249 -380.56947 -380.56947 -1.1715828e-09 2.5735479e-09 3.8490466e-09 -9.9373428e-09 -380.56947 0 Loop time of 1.89351 on 1 procs for 947 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 = -380.56888972 -380.569467328 -380.569467328 Force two-norm initial, final = 0.680934 1.01504e-11 Force max component initial, final = 0.537016 8.67415e-12 Final line search alpha, max atom move = 1 8.67415e-12 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6403 | 1.6403 | 1.6403 | 0.0 | 86.63 Neigh | 0.055196 | 0.055196 | 0.055196 | 0.0 | 2.92 Comm | 0.037937 | 0.037937 | 0.037937 | 0.0 | 2.00 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.001055 | 0.001055 | 0.001055 | 0.0 | 0.06 Other | | 0.1588 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 749249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749249 -380.49737 -380.49737 223.15605 432.52009 -256.4162 493.36427 -380.49737 0 749300 -380.49818 -380.49818 -1.4701441 24.029388 27.374557 -55.814378 -380.49818 0 749400 -380.4982 -380.4982 -2.2223947 -0.99668348 -6.5299623 0.8594615 -380.4982 0 749500 -380.49821 -380.49821 -0.28070134 -0.27160338 2.6272922 -3.1977928 -380.49821 0 749600 -380.49821 -380.49821 0.037176615 -0.0065332551 0.060721591 0.057341511 -380.49821 0 749700 -380.49821 -380.49821 0.00055997077 -0.00067198483 -0.0032960089 0.0056479061 -380.49821 0 749800 -380.49821 -380.49821 1.8219843e-06 -1.5353988e-06 5.6634492e-06 1.3379026e-06 -380.49821 0 749900 -380.49821 -380.49821 8.7612226e-07 4.9295137e-07 2.602397e-06 -4.6698159e-07 -380.49821 0 750000 -380.49821 -380.49821 3.4060577e-09 -6.2714782e-09 8.9564124e-09 7.5332388e-09 -380.49821 0 750059 -380.49821 -380.49821 -3.9390559e-09 -7.3822264e-09 -1.5808539e-09 -2.8540873e-09 -380.49821 0 Loop time of 2.4181 on 1 procs for 810 steps with 116 atoms 59.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.497371641 -380.498205498 -380.498205498 Force two-norm initial, final = 0.620588 7.47988e-12 Force max component initial, final = 0.430709 6.44435e-12 Final line search alpha, max atom move = 1 6.44435e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1106 | 2.1106 | 2.1106 | 0.0 | 87.28 Neigh | 0.029803 | 0.029803 | 0.029803 | 0.0 | 1.23 Comm | 0.063752 | 0.063752 | 0.063752 | 0.0 | 2.64 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00093031 | 0.00093031 | 0.00093031 | 0.0 | 0.04 Other | | 0.2128 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 750059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750059 -380.40076 -380.40076 158.96884 189.42454 -256.19553 543.67752 -380.40076 0 750100 -380.40172 -380.40172 -20.115868 7.5217225 -30.866199 -37.003127 -380.40172 0 750200 -380.40177 -380.40177 -2.3885045 -1.8280183 -6.5475289 1.2100337 -380.40177 0 750300 -380.40177 -380.40177 -0.072300703 -0.13009772 -0.049120247 -0.037684137 -380.40177 0 750334 -380.40177 -380.40177 0.0010326001 0.0037903873 -0.01305717 0.012364583 -380.40177 0 Loop time of 0.53022 on 1 procs for 275 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.400756976 -380.401773947 -380.401773947 Force two-norm initial, final = 0.558412 2.15171e-05 Force max component initial, final = 0.474713 1.14049e-05 Final line search alpha, max atom move = 1 1.14049e-05 Iterations, force evaluations = 275 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43026 | 0.43026 | 0.43026 | 0.0 | 81.15 Neigh | 0.052037 | 0.052037 | 0.052037 | 0.0 | 9.81 Comm | 0.014168 | 0.014168 | 0.014168 | 0.0 | 2.67 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.06 Other | | 0.03337 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35962 ave 35962 max 35962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35962 Ave neighs/atom = 310.017 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 : 750334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750334 -380.28147 -380.28147 109.5116 -25.408698 -223.15848 577.102 -380.28147 0 750400 -380.28272 -380.28272 -5.2752192 -11.121662 15.16727 -19.871266 -380.28272 0 750500 -380.28274 -380.28274 -1.2699158 -0.27356061 1.2504971 -4.7866838 -380.28274 0 750600 -380.28274 -380.28274 1.0857104 1.6752401 1.1919132 0.38997794 -380.28274 0 750700 -380.28274 -380.28274 -0.019640762 -0.087615515 -0.03428386 0.062977088 -380.28274 0 750800 -380.28274 -380.28274 0.0038027641 0.0062265942 0.0018805673 0.0033011307 -380.28274 0 750816 -380.28274 -380.28274 6.4954035e-05 7.4658623e-05 -0.000346033 0.00046623648 -380.28274 0 Loop time of 0.989853 on 1 procs for 482 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 = -380.28146762 -380.282743904 -380.282743904 Force two-norm initial, final = 0.551987 6.20487e-07 Force max component initial, final = 0.503966 4.07067e-07 Final line search alpha, max atom move = 1 4.07067e-07 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86308 | 0.86308 | 0.86308 | 0.0 | 87.19 Neigh | 0.032779 | 0.032779 | 0.032779 | 0.0 | 3.31 Comm | 0.020551 | 0.020551 | 0.020551 | 0.0 | 2.08 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.06 Other | | 0.07277 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 750816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750816 -380.14407 -380.14407 62.839345 -215.76769 -195.58029 599.86602 -380.14407 0 750900 -380.14574 -380.14574 8.8806541 9.4178494 -1.3952952 18.619408 -380.14574 0 751000 -380.14576 -380.14576 4.7399423 5.6938238 6.3695833 2.1564198 -380.14576 0 751100 -380.14577 -380.14577 4.8706776 5.7409609 5.5390669 3.3320049 -380.14577 0 751200 -380.14579 -380.14579 0.05253074 -5.3239023 2.1992508 3.2822437 -380.14579 0 751300 -380.14579 -380.14579 -0.090165782 0.78066018 -0.65608521 -0.39507232 -380.14579 0 751400 -380.14579 -380.14579 0.0039188686 -0.029636816 0.040065918 0.0013275035 -380.14579 0 751500 -380.14579 -380.14579 0.0042762874 0.019885727 -0.00037243787 -0.0066844265 -380.14579 0 751600 -380.14579 -380.14579 -4.327822e-05 -9.1149465e-05 -7.2563195e-05 3.3878e-05 -380.14579 0 751700 -380.14579 -380.14579 -2.8658563e-08 -1.1681895e-07 3.9085569e-08 -8.2423101e-09 -380.14579 0 751800 -380.14579 -380.14579 -3.4404193e-08 1.6769847e-07 3.7832754e-08 -3.0874381e-07 -380.14579 0 751811 -380.14579 -380.14579 5.8020268e-08 7.7702884e-08 7.9035757e-08 1.7322163e-08 -380.14579 0 Loop time of 1.96175 on 1 procs for 995 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.144069259 -380.145792034 -380.145792034 Force two-norm initial, final = 0.597106 9.95307e-11 Force max component initial, final = 0.523904 6.90391e-11 Final line search alpha, max atom move = 1 6.90391e-11 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7151 | 1.7151 | 1.7151 | 0.0 | 87.42 Neigh | 0.066404 | 0.066404 | 0.066404 | 0.0 | 3.38 Comm | 0.043227 | 0.043227 | 0.043227 | 0.0 | 2.20 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.01 Modify | 0.0011508 | 0.0011508 | 0.0011508 | 0.0 | 0.06 Other | | 0.1357 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 751811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751811 -379.99401 -379.99401 9.2425198 -395.80658 -188.97218 612.50631 -379.99401 0 751900 -379.99638 -379.99638 22.745065 21.916833 30.405722 15.912641 -379.99638 0 752000 -379.9964 -379.9964 1.0498245 0.47716585 2.4617814 0.21052614 -379.9964 0 752100 -379.9964 -379.9964 -0.45494472 -0.76281507 0.39146032 -0.99347942 -379.9964 0 752200 -379.9964 -379.9964 0.0042174582 -0.017957359 -0.01791558 0.048525314 -379.9964 0 752300 -379.9964 -379.9964 -4.5127318e-06 -0.00019868844 -4.5198339e-05 0.00023034858 -379.9964 0 752400 -379.9964 -379.9964 6.1043746e-05 8.2451055e-05 4.9468216e-05 5.1211968e-05 -379.9964 0 752500 -379.9964 -379.9964 1.3944652e-07 4.1950803e-08 1.3907613e-07 2.3731263e-07 -379.9964 0 752555 -379.9964 -379.9964 -4.1928838e-08 -3.5426611e-08 4.1872337e-08 -1.3223224e-07 -379.9964 0 Loop time of 1.49608 on 1 procs for 744 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.994012343 -379.996401547 -379.996401547 Force two-norm initial, final = 0.676374 1.25713e-10 Force max component initial, final = 0.534997 1.15464e-10 Final line search alpha, max atom move = 1 1.15464e-10 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2961 | 1.2961 | 1.2961 | 0.0 | 86.63 Neigh | 0.06216 | 0.06216 | 0.06216 | 0.0 | 4.15 Comm | 0.048675 | 0.048675 | 0.048675 | 0.0 | 3.25 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.06 Other | | 0.08815 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 752555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752555 -379.83786 -379.83786 2.8744352 -452.58351 -151.12668 612.3335 -379.83786 0 752600 -379.84054 -379.84054 -45.45897 -69.213311 -29.22077 -37.942829 -379.84054 0 752700 -379.84082 -379.84082 -26.541655 -31.458263 -6.4611453 -41.705555 -379.84082 0 752800 -379.8409 -379.8409 -15.131178 -7.0655204 -13.732371 -24.595643 -379.8409 0 752900 -379.84092 -379.84092 -3.7842148 0.81449529 -2.006863 -10.160277 -379.84092 0 753000 -379.84094 -379.84094 -0.016108005 -0.00026038099 -0.012271257 -0.035792377 -379.84094 0 753100 -379.84094 -379.84094 0.00036746344 0.0005210213 0.00052213068 5.9238338e-05 -379.84094 0 753200 -379.84094 -379.84094 1.2326177e-05 -0.00010086845 9.932957e-05 3.8517413e-05 -379.84094 0 753300 -379.84094 -379.84094 -2.6437349e-07 -1.3900699e-06 -8.1014811e-07 1.4070976e-06 -379.84094 0 753360 -379.84094 -379.84094 -1.3292987e-09 2.4852922e-09 -1.4331565e-09 -5.0400319e-09 -379.84094 0 Loop time of 1.59066 on 1 procs for 805 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.837855214 -379.840939079 -379.840939079 Force two-norm initial, final = 0.701152 1.06049e-11 Force max component initial, final = 0.5349 4.40143e-12 Final line search alpha, max atom move = 1 4.40143e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2706 | 1.2706 | 1.2706 | 0.0 | 79.88 Neigh | 0.18325 | 0.18325 | 0.18325 | 0.0 | 11.52 Comm | 0.041746 | 0.041746 | 0.041746 | 0.0 | 2.62 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00089145 | 0.00089145 | 0.00089145 | 0.0 | 0.06 Other | | 0.09401 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 252 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 753360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753360 -379.80859 -379.80859 34.523399 34.562314 -68.787598 137.79548 -379.80859 0 753400 -379.80872 -379.80872 1.9047132 4.9267596 2.3439223 -1.5565423 -379.80872 0 753500 -379.80873 -379.80873 3.1540583 4.0989552 2.5609609 2.8022587 -379.80873 0 753600 -379.80873 -379.80873 2.6533095 1.4740936 3.3960116 3.0898232 -379.80873 0 753700 -379.80873 -379.80873 0.045183367 0.067619831 0.12990617 -0.061975904 -379.80873 0 753800 -379.80873 -379.80873 -0.0048790894 -0.0060350183 -0.005848584 -0.0027536658 -379.80873 0 753900 -379.80873 -379.80873 -0.00043414082 -0.00042956375 -0.00084622629 -2.6632408e-05 -379.80873 0 754000 -379.80873 -379.80873 1.4238071e-07 6.5843792e-07 6.2299492e-07 -8.542907e-07 -379.80873 0 754100 -379.80873 -379.80873 -2.7760021e-08 1.3291565e-07 5.4376993e-08 -2.705727e-07 -379.80873 0 754200 -379.80873 -379.80873 3.8236658e-09 3.9851667e-09 4.2696208e-09 3.2162099e-09 -379.80873 0 754268 -379.80873 -379.80873 -3.9473082e-09 -8.1893263e-09 1.2497149e-10 -3.7775698e-09 -379.80873 0 Loop time of 1.75678 on 1 procs for 908 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 = -379.808591071 -379.808732149 -379.808732149 Force two-norm initial, final = 0.142349 7.96065e-12 Force max component initial, final = 0.120388 7.15514e-12 Final line search alpha, max atom move = 1 7.15514e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5436 | 1.5436 | 1.5436 | 0.0 | 87.87 Neigh | 0.050435 | 0.050435 | 0.050435 | 0.0 | 2.87 Comm | 0.035398 | 0.035398 | 0.035398 | 0.0 | 2.01 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.01 Modify | 0.00098753 | 0.00098753 | 0.00098753 | 0.0 | 0.06 Other | | 0.1262 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 754268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754268 -379.64758 -379.64758 72.0169 -350.64679 -67.424063 634.12155 -379.64758 0 754300 -379.65156 -379.65156 -61.819553 -85.344701 -44.629328 -55.484631 -379.65156 0 754400 -379.65189 -379.65189 -0.31085198 0.78188434 -0.41120141 -1.3032389 -379.65189 0 754500 -379.65189 -379.65189 -0.028889868 0.29962752 -0.24405216 -0.14224496 -379.65189 0 754600 -379.65189 -379.65189 -0.00080701251 0.0015408774 0.0023896824 -0.0063515973 -379.65189 0 754700 -379.65189 -379.65189 3.4480642e-07 -1.54189e-06 -8.6451568e-06 1.1221466e-05 -379.65189 0 754800 -379.65189 -379.65189 -8.2409125e-08 8.5514014e-07 -1.2128494e-06 1.104819e-07 -379.65189 0 754846 -379.65189 -379.65189 3.2671667e-09 2.0988522e-09 4.9737842e-09 2.7288637e-09 -379.65189 0 Loop time of 1.14471 on 1 procs for 578 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 = -379.647579815 -379.651890086 -379.651890086 Force two-norm initial, final = 0.667529 1.09847e-11 Force max component initial, final = 0.554046 4.34654e-12 Final line search alpha, max atom move = 1 4.34654e-12 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9668 | 0.9668 | 0.9668 | 0.0 | 84.46 Neigh | 0.07983 | 0.07983 | 0.07983 | 0.0 | 6.97 Comm | 0.027099 | 0.027099 | 0.027099 | 0.0 | 2.37 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.05 Other | | 0.07024 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 Neighbor list builds = 112 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 : 754846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754846 -379.5042 -379.5042 121.84383 -238.25227 -18.882058 622.66583 -379.5042 0 754900 -379.50863 -379.50863 29.43321 41.506863 12.456822 34.335946 -379.50863 0 755000 -379.50871 -379.50871 -4.1431465 -2.4151418 -5.8183176 -4.1959801 -379.50871 0 755100 -379.50871 -379.50871 -0.23707129 -0.24601361 -0.38333225 -0.081868024 -379.50871 0 755200 -379.50871 -379.50871 0.12828204 0.22961071 0.037909887 0.11732552 -379.50871 0 755300 -379.50871 -379.50871 0.0014765531 0.0015109943 -0.00035425168 0.0032729167 -379.50871 0 755400 -379.50871 -379.50871 4.2475208e-05 0.00013394384 -2.98189e-05 2.3300687e-05 -379.50871 0 755500 -379.50871 -379.50871 3.1025482e-05 -8.1900961e-05 0.00016597628 9.0011259e-06 -379.50871 0 755600 -379.50871 -379.50871 3.8983172e-07 7.4890357e-09 3.6020245e-08 1.1259859e-06 -379.50871 0 755700 -379.50871 -379.50871 1.1195521e-07 9.3591435e-08 1.6576295e-07 7.6511236e-08 -379.50871 0 755715 -379.50871 -379.50871 6.9881695e-10 -3.557097e-09 2.3413795e-09 3.3121683e-09 -379.50871 0 Loop time of 2.11288 on 1 procs for 869 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 = -379.504204834 -379.508713691 -379.508713691 Force two-norm initial, final = 0.616224 7.78686e-12 Force max component initial, final = 0.544201 3.11076e-12 Final line search alpha, max atom move = 1 3.11076e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8915 | 1.8915 | 1.8915 | 0.0 | 89.52 Neigh | 0.047448 | 0.047448 | 0.047448 | 0.0 | 2.25 Comm | 0.054464 | 0.054464 | 0.054464 | 0.0 | 2.58 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.00097251 | 0.00097251 | 0.00097251 | 0.0 | 0.05 Other | | 0.1182 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 755715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755715 -379.38214 -379.38214 160.26145 -151.89187 7.9907905 624.68543 -379.38214 0 755800 -379.3864 -379.3864 -70.980347 -105.13523 -54.261427 -53.544387 -379.3864 0 755900 -379.38656 -379.38656 -3.0320381 -14.240038 -2.7034043 7.8473277 -379.38656 0 756000 -379.38657 -379.38657 -8.3714786 -10.92657 -9.8146526 -4.3732135 -379.38657 0 756100 -379.38657 -379.38657 -0.49562097 -1.0520454 -0.53269786 0.097880355 -379.38657 0 756200 -379.38657 -379.38657 -0.028390664 -0.043761324 -0.0033555565 -0.038055111 -379.38657 0 756300 -379.38657 -379.38657 -0.11278352 -0.20714081 -0.026097823 -0.10511192 -379.38657 0 756400 -379.38657 -379.38657 -0.021479788 -0.036854073 -0.0085693393 -0.019015952 -379.38657 0 756500 -379.38657 -379.38657 -0.00011533196 -0.00010513228 -0.00011224178 -0.00012862182 -379.38657 0 756600 -379.38657 -379.38657 -1.9425825e-07 -3.2516358e-06 3.4772112e-06 -8.0835009e-07 -379.38657 0 756700 -379.38657 -379.38657 4.9850624e-09 1.9214168e-09 4.5718716e-09 8.461899e-09 -379.38657 0 756733 -379.38657 -379.38657 6.0566788e-09 4.3745139e-09 1.0983416e-08 2.8121064e-09 -379.38657 0 Loop time of 3.04282 on 1 procs for 1018 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 = -379.382137855 -379.386571276 -379.386571276 Force two-norm initial, final = 0.591438 1.10071e-11 Force max component initial, final = 0.546183 9.60682e-12 Final line search alpha, max atom move = 1 9.60682e-12 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.418 | 2.418 | 2.418 | 0.0 | 79.47 Neigh | 0.34611 | 0.34611 | 0.34611 | 0.0 | 11.37 Comm | 0.074316 | 0.074316 | 0.074316 | 0.0 | 2.44 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.01 Modify | 0.0012434 | 0.0012434 | 0.0012434 | 0.0 | 0.04 Other | | 0.2029 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 Neighbor list builds = 227 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 : 756733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756733 -379.28669 -379.28669 162.55401 -141.7391 8.8771517 620.52397 -379.28669 0 756800 -379.29031 -379.29031 45.889313 22.445496 109.18442 6.0380247 -379.29031 0 756900 -379.29054 -379.29054 -1.3519031 0.124631 -8.017203 3.8368627 -379.29054 0 757000 -379.29055 -379.29055 0.24838915 -0.46561382 1.5575612 -0.34677995 -379.29055 0 757100 -379.29055 -379.29055 -0.27724745 0.44591672 -1.038669 -0.23899006 -379.29055 0 757181 -379.29055 -379.29055 0.0075202335 0.005138805 -0.00078044791 0.018202343 -379.29055 0 Loop time of 1.17303 on 1 procs for 448 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.286687852 -379.290545733 -379.290545733 Force two-norm initial, final = 0.577801 2.22702e-05 Force max component initial, final = 0.542804 1.59215e-05 Final line search alpha, max atom move = 1 1.59215e-05 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98086 | 0.98086 | 0.98086 | 0.0 | 83.62 Neigh | 0.10228 | 0.10228 | 0.10228 | 0.0 | 8.72 Comm | 0.025351 | 0.025351 | 0.025351 | 0.0 | 2.16 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.05 Other | | 0.0639 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35843 ave 35843 max 35843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35843 Ave neighs/atom = 308.991 Neighbor list builds = 124 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 : 757181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757181 -379.21818 -379.21818 70.347974 -306.39075 -21.108775 538.54345 -379.21818 0 757200 -379.2199 -379.2199 215.6851 316.40767 3.3724228 327.27521 -379.2199 0 757300 -379.22049 -379.22049 -7.7917559 -9.9263163 -7.9824254 -5.466526 -379.22049 0 757400 -379.2205 -379.2205 1.1605021 2.25288 0.16614554 1.0624807 -379.2205 0 757500 -379.2205 -379.2205 0.38052233 0.79102129 0.72535635 -0.37481065 -379.2205 0 757600 -379.2205 -379.2205 0.05436263 0.076524307 0.08290413 0.0036594535 -379.2205 0 757700 -379.2205 -379.2205 0.0016005278 0.0017190918 0.0029534188 0.00012907269 -379.2205 0 757800 -379.2205 -379.2205 1.0701267e-05 1.0495953e-05 9.9697812e-06 1.1638066e-05 -379.2205 0 757900 -379.2205 -379.2205 -1.3026687e-07 -1.07099e-06 -4.4107036e-07 1.1212597e-06 -379.2205 0 758000 -379.2205 -379.2205 4.0350655e-08 7.8505106e-08 2.6791041e-08 1.5755819e-08 -379.2205 0 758085 -379.2205 -379.2205 -1.0735107e-09 -1.3453251e-09 -2.2510124e-09 3.7580518e-10 -379.2205 0 Loop time of 2.02727 on 1 procs for 904 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.218177554 -379.220497536 -379.220497536 Force two-norm initial, final = 0.552808 2.93138e-12 Force max component initial, final = 0.471326 1.97062e-12 Final line search alpha, max atom move = 1 1.97062e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7358 | 1.7358 | 1.7358 | 0.0 | 85.62 Neigh | 0.12741 | 0.12741 | 0.12741 | 0.0 | 6.28 Comm | 0.042749 | 0.042749 | 0.042749 | 0.0 | 2.11 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.01 Modify | 0.0010178 | 0.0010178 | 0.0010178 | 0.0 | 0.05 Other | | 0.1201 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35798 ave 35798 max 35798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35798 Ave neighs/atom = 308.603 Neighbor list builds = 114 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 758085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758085 -379.17082 -379.17082 -53.441368 -477.4644 -66.600998 383.74129 -379.17082 0 758100 -379.17143 -379.17143 23.553096 43.765138 15.076105 11.818044 -379.17143 0 758200 -379.17172 -379.17172 -8.9224104 -20.164451 -11.87616 5.2733798 -379.17172 0 758300 -379.17173 -379.17173 1.1922055 -1.4666351 1.942932 3.1003197 -379.17173 0 758400 -379.17173 -379.17173 0.38344843 0.12080367 1.1433427 -0.1138011 -379.17173 0 758500 -379.17173 -379.17173 0.011952054 0.063558629 0.032206936 -0.059909403 -379.17173 0 758600 -379.17173 -379.17173 0.00087348461 -0.0068179501 0.0070659618 0.0023724421 -379.17173 0 758700 -379.17173 -379.17173 1.1652521e-06 -2.3423085e-06 2.3872007e-06 3.450864e-06 -379.17173 0 758800 -379.17173 -379.17173 -8.8886206e-08 -7.8846367e-07 3.827538e-07 1.3905125e-07 -379.17173 0 758816 -379.17173 -379.17173 -1.4079175e-06 -9.0048817e-07 -1.2667153e-06 -2.0565489e-06 -379.17173 0 Loop time of 1.7855 on 1 procs for 731 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 = -379.170823616 -379.171729063 -379.171729063 Force two-norm initial, final = 0.542227 2.32659e-09 Force max component initial, final = 0.418013 1.80003e-09 Final line search alpha, max atom move = 1 1.80003e-09 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5695 | 1.5695 | 1.5695 | 0.0 | 87.90 Neigh | 0.064062 | 0.064062 | 0.064062 | 0.0 | 3.59 Comm | 0.042526 | 0.042526 | 0.042526 | 0.0 | 2.38 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.0008688 | 0.0008688 | 0.0008688 | 0.0 | 0.05 Other | | 0.1083 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35802 ave 35802 max 35802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35802 Ave neighs/atom = 308.638 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 758816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758816 -379.14264 -379.14264 -59.255918 -356.13526 -68.21679 246.58429 -379.14264 0 758900 -379.14294 -379.14294 -12.048729 -1.4601162 -2.0571595 -32.628911 -379.14294 0 759000 -379.14296 -379.14296 -1.3901811 -1.3386966 -1.2569002 -1.5749465 -379.14296 0 759100 -379.14296 -379.14296 1.5600138 2.2733211 1.6064355 0.80028478 -379.14296 0 759200 -379.14296 -379.14296 0.078713115 0.081949732 0.10283798 0.051351631 -379.14296 0 759300 -379.14296 -379.14296 0.015743854 0.022126236 0.017637256 0.0074680716 -379.14296 0 759400 -379.14296 -379.14296 0.0013271882 -0.0034123192 0.0057160685 0.0016778153 -379.14296 0 759500 -379.14296 -379.14296 0.00016088545 0.00027750177 0.00011939407 8.576051e-05 -379.14296 0 759539 -379.14296 -379.14296 -6.4270124e-05 -4.7225218e-05 -5.1157133e-05 -9.4428021e-05 -379.14296 0 Loop time of 1.53605 on 1 procs for 723 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 = -379.142639403 -379.142960325 -379.142960325 Force two-norm initial, final = 0.385017 1.44502e-07 Force max component initial, final = 0.311832 8.26657e-08 Final line search alpha, max atom move = 1 8.26657e-08 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3295 | 1.3295 | 1.3295 | 0.0 | 86.55 Neigh | 0.065365 | 0.065365 | 0.065365 | 0.0 | 4.26 Comm | 0.034343 | 0.034343 | 0.034343 | 0.0 | 2.24 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00084662 | 0.00084662 | 0.00084662 | 0.0 | 0.06 Other | | 0.1058 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35818 ave 35818 max 35818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35818 Ave neighs/atom = 308.776 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 759539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759539 -379.13553 -379.13553 -4.5888444 -79.395216 -30.276675 95.905358 -379.13553 0 759600 -379.13559 -379.13559 11.852066 4.6123868 13.666297 17.277514 -379.13559 0 759700 -379.1356 -379.1356 1.299486 0.98187225 1.3897968 1.526789 -379.1356 0 759800 -379.1356 -379.1356 0.92711514 -0.76231973 1.304895 2.2387701 -379.1356 0 759900 -379.1356 -379.1356 1.675857 1.8385616 1.0365699 2.1524395 -379.1356 0 760000 -379.1356 -379.1356 -0.052907112 -0.1488922 0.20493681 -0.21476595 -379.1356 0 760100 -379.1356 -379.1356 -0.014590299 -0.027418661 0.029981924 -0.04633416 -379.1356 0 760200 -379.1356 -379.1356 -0.0067606798 0.00095618856 -0.0038864305 -0.017351797 -379.1356 0 760300 -379.1356 -379.1356 0.0015788672 0.0018804217 0.0015529253 0.0013032546 -379.1356 0 760400 -379.1356 -379.1356 3.5989799e-06 9.2410137e-06 -2.0622511e-06 3.6181772e-06 -379.1356 0 760500 -379.1356 -379.1356 5.6472354e-09 1.3088412e-08 -7.0174239e-09 1.0870719e-08 -379.1356 0 760532 -379.1356 -379.1356 3.5716591e-09 -1.5581429e-08 4.7945065e-09 2.1501899e-08 -379.1356 0 Loop time of 1.93212 on 1 procs for 993 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.135532457 -379.135601275 -379.135601275 Force two-norm initial, final = 0.112982 2.62465e-11 Force max component initial, final = 0.0839791 1.8827e-11 Final line search alpha, max atom move = 1 1.8827e-11 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7287 | 1.7287 | 1.7287 | 0.0 | 89.47 Neigh | 0.02843 | 0.02843 | 0.02843 | 0.0 | 1.47 Comm | 0.042684 | 0.042684 | 0.042684 | 0.0 | 2.21 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.01 Modify | 0.0011413 | 0.0011413 | 0.0011413 | 0.0 | 0.06 Other | | 0.1309 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5946 ave 5946 max 5946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 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 : 760532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760532 -379.15016 -379.15016 52.144475 222.98551 19.743384 -86.295473 -379.15016 0 760600 -379.15024 -379.15024 -5.627762 -6.8325864 -6.9215346 -3.1291652 -379.15024 0 760700 -379.15024 -379.15024 -2.1203828 -0.64064548 -5.3064664 -0.41403661 -379.15024 0 760800 -379.15024 -379.15024 -1.3099276 -0.93673786 -1.7969566 -1.1960884 -379.15024 0 760900 -379.15024 -379.15024 2.3351089 2.2471957 3.0974581 1.660673 -379.15024 0 761000 -379.15024 -379.15024 0.10528504 0.12065537 0.12423128 0.070968483 -379.15024 0 761100 -379.15024 -379.15024 -0.00076359434 0.0014305758 0.0063943949 -0.010115754 -379.15024 0 761200 -379.15024 -379.15024 -0.0048963548 -0.0039246996 0.00027582914 -0.011040194 -379.15024 0 761300 -379.15024 -379.15024 -1.2665553e-07 -5.2682359e-07 2.4288057e-07 -9.6023569e-08 -379.15024 0 761400 -379.15024 -379.15024 7.4457366e-08 1.3003719e-07 -1.5850508e-08 1.0918542e-07 -379.15024 0 761500 -379.15024 -379.15024 4.5670229e-09 5.9724045e-09 4.5029969e-09 3.2256673e-09 -379.15024 0 761538 -379.15024 -379.15024 6.410168e-10 9.7018566e-10 9.681425e-10 -1.5277752e-11 -379.15024 0 Loop time of 2.10832 on 1 procs for 1006 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 = -379.150158701 -379.150244509 -379.150244509 Force two-norm initial, final = 0.210589 1.72813e-12 Force max component initial, final = 0.195262 8.49463e-13 Final line search alpha, max atom move = 1 8.49463e-13 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8941 | 1.8941 | 1.8941 | 0.0 | 89.84 Neigh | 0.02703 | 0.02703 | 0.02703 | 0.0 | 1.28 Comm | 0.04187 | 0.04187 | 0.04187 | 0.0 | 1.99 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.01 Modify | 0.001153 | 0.001153 | 0.001153 | 0.0 | 0.05 Other | | 0.1439 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 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 : 761538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761538 -379.1856 -379.1856 65.725653 440.67186 53.890685 -297.38558 -379.1856 0 761600 -379.18603 -379.18603 14.577743 9.9287848 38.55072 -4.7462761 -379.18603 0 761700 -379.18608 -379.18608 -4.7813064 -5.1174422 -5.7395947 -3.4868821 -379.18608 0 761800 -379.18608 -379.18608 -1.8867715 -2.5190329 -2.5787141 -0.56256741 -379.18608 0 761900 -379.18608 -379.18608 -0.47439602 -0.20505491 0.16997726 -1.3881104 -379.18608 0 762000 -379.18608 -379.18608 -0.3494512 -0.884051 -0.33448572 0.17018311 -379.18608 0 762100 -379.18608 -379.18608 0.0034142173 -0.095360549 -0.14229797 0.24790117 -379.18608 0 762200 -379.18608 -379.18608 0.090378251 0.31298717 0.23763712 -0.27948954 -379.18608 0 762300 -379.18608 -379.18608 0.22888708 0.20448681 0.22792419 0.25425025 -379.18608 0 762400 -379.18608 -379.18608 0.16182144 0.18340803 0.073635874 0.22842041 -379.18608 0 762500 -379.18608 -379.18608 0.012360551 0.030393276 -0.0099829997 0.016671376 -379.18608 0 762600 -379.18608 -379.18608 0.0053669404 -0.0047846331 0.012319992 0.0085654625 -379.18608 0 762700 -379.18608 -379.18608 0.00072079951 0.00076777088 0.00085599754 0.0005386301 -379.18608 0 762800 -379.18608 -379.18608 3.9031531e-06 3.3511781e-05 -1.3426975e-05 -8.375347e-06 -379.18608 0 762900 -379.18608 -379.18608 -1.8525162e-07 -1.9600478e-07 -7.77723e-08 -2.8197779e-07 -379.18608 0 763000 -379.18608 -379.18608 1.0203517e-09 -1.8278475e-08 2.5099693e-08 -3.760163e-09 -379.18608 0 763092 -379.18608 -379.18608 -1.2198307e-08 -2.388217e-08 -7.0629013e-09 -5.6498511e-09 -379.18608 0 Loop time of 3.69681 on 1 procs for 1554 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 = -379.185596343 -379.186082136 -379.186082136 Force two-norm initial, final = 0.469345 2.26204e-11 Force max component initial, final = 0.385887 2.09065e-11 Final line search alpha, max atom move = 1 2.09065e-11 Iterations, force evaluations = 1554 3108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3845 | 3.3845 | 3.3845 | 0.0 | 91.55 Neigh | 0.060477 | 0.060477 | 0.060477 | 0.0 | 1.64 Comm | 0.063616 | 0.063616 | 0.063616 | 0.0 | 1.72 Output | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.01 Modify | 0.0021508 | 0.0021508 | 0.0021508 | 0.0 | 0.06 Other | | 0.1857 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35818 ave 35818 max 35818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35818 Ave neighs/atom = 308.776 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 763092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763092 -379.24136 -379.24136 -19.185476 440.70721 46.897428 -545.16107 -379.24136 0 763100 -379.24225 -379.24225 19.193024 -14.655073 18.330002 53.904142 -379.24225 0 763200 -379.24305 -379.24305 0.96315793 0.49324285 -10.409485 12.805716 -379.24305 0 763300 -379.24307 -379.24307 1.2499146 0.5548667 4.9075432 -1.7126659 -379.24307 0 763400 -379.24307 -379.24307 -1.7954543 -0.11949433 -2.4209504 -2.845918 -379.24307 0 763500 -379.24307 -379.24307 0.085594161 0.034055829 0.17729042 0.045436238 -379.24307 0 763600 -379.24307 -379.24307 0.014764389 0.01057962 0.033926133 -0.00021258732 -379.24307 0 763647 -379.24307 -379.24307 -0.020624218 -0.07258867 0.0045738131 0.0061422038 -379.24307 0 Loop time of 1.18953 on 1 procs for 555 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 = -379.241356323 -379.243070238 -379.243070238 Force two-norm initial, final = 0.61989 6.8088e-05 Force max component initial, final = 0.477359 6.35277e-05 Final line search alpha, max atom move = 1 6.35277e-05 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98878 | 0.98878 | 0.98878 | 0.0 | 83.12 Neigh | 0.094605 | 0.094605 | 0.094605 | 0.0 | 7.95 Comm | 0.023783 | 0.023783 | 0.023783 | 0.0 | 2.00 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.05 Other | | 0.08166 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 Neighbor list builds = 89 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 : 763647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763647 -379.32216 -379.32216 -215.55389 173.25 4.8870962 -824.79878 -379.32216 0 763700 -379.32618 -379.32618 -57.76754 -133.67922 82.819229 -122.44263 -379.32618 0 763800 -379.32654 -379.32654 1.3293388 3.3043232 -3.9997033 4.6833964 -379.32654 0 763900 -379.32654 -379.32654 -0.7139779 -2.3684979 1.4861133 -1.2595491 -379.32654 0 764000 -379.32654 -379.32654 -1.7284327 -3.937414 -2.9164494 1.6685652 -379.32654 0 764100 -379.32654 -379.32654 -0.020823498 0.019252369 -0.047650169 -0.034072693 -379.32654 0 764185 -379.32654 -379.32654 -0.065988478 -0.13551384 0.023061443 -0.085513032 -379.32654 0 Loop time of 1.66086 on 1 procs for 538 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 = -379.322162276 -379.326540529 -379.326540529 Force two-norm initial, final = 0.750457 0.000145807 Force max component initial, final = 0.722045 0.000118553 Final line search alpha, max atom move = 1 0.000118553 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.397 | 1.397 | 1.397 | 0.0 | 84.11 Neigh | 0.13536 | 0.13536 | 0.13536 | 0.0 | 8.15 Comm | 0.030382 | 0.030382 | 0.030382 | 0.0 | 1.83 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.0005846 | 0.0005846 | 0.0005846 | 0.0 | 0.04 Other | | 0.09745 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35826 ave 35826 max 35826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35826 Ave neighs/atom = 308.845 Neighbor list builds = 101 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 764185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764185 -379.43645 -379.43645 -326.27176 15.152746 -16.675218 -977.29279 -379.43645 0 764200 -379.44111 -379.44111 -24.299485 10.725779 -84.839449 1.2152135 -379.44111 0 764300 -379.4426 -379.4426 0.0082573232 -5.1355041 -3.365675 8.5259511 -379.4426 0 764400 -379.44261 -379.44261 0.68763015 1.0468232 0.62170176 0.3943655 -379.44261 0 764500 -379.44261 -379.44261 -0.4247451 -0.53792678 -0.57203973 -0.16426878 -379.44261 0 764600 -379.44261 -379.44261 1.942447e-06 -0.00023150048 0.00025036379 -1.303597e-05 -379.44261 0 764700 -379.44261 -379.44261 9.6435782e-06 -3.4716883e-06 2.6514729e-05 5.8876938e-06 -379.44261 0 764800 -379.44261 -379.44261 -1.0329234e-08 -6.1703227e-08 1.4124606e-07 -1.1053054e-07 -379.44261 0 764900 -379.44261 -379.44261 -2.048129e-08 -2.2512238e-08 -4.5279691e-09 -3.4403663e-08 -379.44261 0 764909 -379.44261 -379.44261 1.9704562e-08 1.6199347e-08 2.6675867e-08 1.6238471e-08 -379.44261 0 Loop time of 1.39221 on 1 procs for 724 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.436454537 -379.442612673 -379.442612673 Force two-norm initial, final = 0.875482 3.09872e-11 Force max component initial, final = 0.855092 2.33262e-11 Final line search alpha, max atom move = 1 2.33262e-11 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.212 | 1.212 | 1.212 | 0.0 | 87.05 Neigh | 0.056041 | 0.056041 | 0.056041 | 0.0 | 4.03 Comm | 0.032347 | 0.032347 | 0.032347 | 0.0 | 2.32 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00082231 | 0.00082231 | 0.00082231 | 0.0 | 0.06 Other | | 0.09084 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 764909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764909 -379.58263 -379.58263 -299.49358 68.677246 -4.9422891 -962.21569 -379.58263 0 765000 -379.58841 -379.58841 -13.120142 -12.058467 -15.431642 -11.870316 -379.58841 0 765100 -379.58848 -379.58848 -0.70183236 -2.145111 3.4474671 -3.4078532 -379.58848 0 765200 -379.58849 -379.58849 0.19124483 1.3685977 -0.39805836 -0.39680489 -379.58849 0 765300 -379.58849 -379.58849 -0.029896181 0.26296454 0.063707877 -0.41636096 -379.58849 0 765399 -379.58849 -379.58849 0.00011793091 0.0076859976 -0.002765976 -0.0045662288 -379.58849 0 Loop time of 0.95742 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 = -379.582631403 -379.58848737 -379.58848737 Force two-norm initial, final = 0.869723 8.22106e-06 Force max component initial, final = 0.841402 6.71713e-06 Final line search alpha, max atom move = 1 6.71713e-06 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79177 | 0.79177 | 0.79177 | 0.0 | 82.70 Neigh | 0.082422 | 0.082422 | 0.082422 | 0.0 | 8.61 Comm | 0.023958 | 0.023958 | 0.023958 | 0.0 | 2.50 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.06 Other | | 0.0586 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 Neighbor list builds = 116 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 : 765399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765399 -379.74986 -379.74986 -208.0746 217.27181 28.934395 -870.43001 -379.74986 0 765400 -379.75006 -379.75006 230.00363 322.60578 246.1158 121.28932 -379.75006 0 765500 -379.75474 -379.75474 11.757575 12.999653 9.527689 12.745384 -379.75474 0 765600 -379.75475 -379.75475 13.727778 17.205163 13.161178 10.816993 -379.75475 0 765700 -379.75475 -379.75475 -1.0634432 -0.82817403 -0.36995621 -1.9921993 -379.75475 0 765800 -379.75475 -379.75475 0.03361634 0.2034441 0.052640116 -0.15523519 -379.75475 0 765900 -379.75475 -379.75475 -0.038244272 -0.035691882 -0.045035673 -0.034005261 -379.75475 0 766000 -379.75475 -379.75475 -0.00027126138 0.015595399 -0.001925532 -0.014483651 -379.75475 0 766100 -379.75475 -379.75475 -0.00010570904 -0.00057895192 -0.0016769815 0.0019388063 -379.75475 0 766200 -379.75475 -379.75475 6.7385585e-07 2.0893271e-06 2.641457e-06 -2.7092165e-06 -379.75475 0 766300 -379.75475 -379.75475 -7.1893207e-08 -2.4882383e-08 -1.7688728e-07 -1.3909959e-08 -379.75475 0 766372 -379.75475 -379.75475 -2.6015927e-10 -7.8146007e-10 1.774613e-09 -1.7736307e-09 -379.75475 0 Loop time of 1.82071 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 = -379.749864681 -379.754752894 -379.754752894 Force two-norm initial, final = 0.814287 3.53037e-12 Force max component initial, final = 0.760796 1.55073e-12 Final line search alpha, max atom move = 1 1.55073e-12 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5499 | 1.5499 | 1.5499 | 0.0 | 85.13 Neigh | 0.11127 | 0.11127 | 0.11127 | 0.0 | 6.11 Comm | 0.043898 | 0.043898 | 0.043898 | 0.0 | 2.41 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.01 Modify | 0.0010588 | 0.0010588 | 0.0010588 | 0.0 | 0.06 Other | | 0.1143 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 Neighbor list builds = 158 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 766372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766372 -379.92574 -379.92574 -111.60796 372.44863 73.953283 -781.22581 -379.92574 0 766400 -379.92949 -379.92949 -4.1844448 -23.569807 -74.508477 85.524949 -379.92949 0 766500 -379.92973 -379.92973 -4.032481 -1.0015044 -2.2666391 -8.8292994 -379.92973 0 766600 -379.92973 -379.92973 -0.59429734 -1.0233101 -0.75839743 -0.0011844478 -379.92973 0 766700 -379.92973 -379.92973 -0.11979419 -0.64253469 -0.46840891 0.75156104 -379.92973 0 766800 -379.92973 -379.92973 -0.031829773 -0.03723509 -0.10250451 0.044250282 -379.92973 0 766900 -379.92973 -379.92973 -0.018651935 -0.021501072 -0.021732208 -0.012722524 -379.92973 0 767000 -379.92973 -379.92973 -0.0017725592 -0.0062398284 0.0032713403 -0.0023491895 -379.92973 0 767100 -379.92973 -379.92973 0.00050451505 0.00055764148 0.00040593687 0.0005499668 -379.92973 0 767200 -379.92973 -379.92973 3.4665515e-08 1.8473895e-07 -3.7430004e-08 -4.3312399e-08 -379.92973 0 767224 -379.92973 -379.92973 1.9578614e-08 3.0155164e-08 3.7926684e-09 2.4788009e-08 -379.92973 0 Loop time of 1.72652 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 = -379.92573533 -379.929731113 -379.929731113 Force two-norm initial, final = 0.787915 4.03282e-11 Force max component initial, final = 0.682635 2.63377e-11 Final line search alpha, max atom move = 1 2.63377e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5131 | 1.5131 | 1.5131 | 0.0 | 87.64 Neigh | 0.056334 | 0.056334 | 0.056334 | 0.0 | 3.26 Comm | 0.039158 | 0.039158 | 0.039158 | 0.0 | 2.27 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.00099707 | 0.00099707 | 0.00099707 | 0.0 | 0.06 Other | | 0.1167 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 767224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767224 -380.09872 -380.09872 -63.039745 455.92867 114.89481 -759.94271 -380.09872 0 767300 -380.10209 -380.10209 -20.909331 -30.803712 -23.879667 -8.0446152 -380.10209 0 767400 -380.10214 -380.10214 2.0608943 9.3719628 1.9290767 -5.1183566 -380.10214 0 767500 -380.10215 -380.10215 -2.4201219 0.05755021 -2.3072304 -5.0106854 -380.10215 0 767600 -380.10215 -380.10215 -0.1612739 0.011163955 0.82516365 -1.3201493 -380.10215 0 767700 -380.10215 -380.10215 -0.0023364448 -0.011226232 -0.0081989869 0.012415885 -380.10215 0 767800 -380.10215 -380.10215 0.0032673404 0.0033004934 0.0020797872 0.0044217404 -380.10215 0 767900 -380.10215 -380.10215 -2.497771e-05 -2.7189868e-05 8.7995212e-06 -5.6542782e-05 -380.10215 0 768000 -380.10215 -380.10215 -4.4912142e-08 -9.6247089e-08 6.2912218e-08 -1.0140155e-07 -380.10215 0 768100 -380.10215 -380.10215 -1.3960179e-09 7.2801588e-10 2.8779197e-09 -7.7939893e-09 -380.10215 0 768104 -380.10215 -380.10215 -5.9085144e-09 -8.7947145e-09 -2.7488028e-09 -6.1820261e-09 -380.10215 0 Loop time of 1.72582 on 1 procs for 880 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.098723651 -380.102153063 -380.102153063 Force two-norm initial, final = 0.80545 1.02298e-11 Force max component initial, final = 0.663941 7.6803e-12 Final line search alpha, max atom move = 1 7.6803e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4241 | 1.4241 | 1.4241 | 0.0 | 82.52 Neigh | 0.15192 | 0.15192 | 0.15192 | 0.0 | 8.80 Comm | 0.04302 | 0.04302 | 0.04302 | 0.0 | 2.49 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.00096655 | 0.00096655 | 0.00096655 | 0.0 | 0.06 Other | | 0.1056 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 Neighbor list builds = 206 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 768104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768104 -380.26017 -380.26017 -106.68654 381.35753 126.55742 -827.97459 -380.26017 0 768200 -380.26331 -380.26331 8.0884164 17.203401 0.41752465 6.6443237 -380.26331 0 768300 -380.26332 -380.26332 -0.14702108 2.0997103 4.2282748 -6.7690483 -380.26332 0 768400 -380.26332 -380.26332 1.806307 2.7716103 1.6560972 0.99121345 -380.26332 0 768500 -380.26332 -380.26332 0.16506716 0.25052945 -0.27619323 0.52086525 -380.26332 0 768600 -380.26332 -380.26332 0.27696934 0.43076278 0.18282553 0.21731972 -380.26332 0 768700 -380.26332 -380.26332 0.13643063 0.044821509 0.10124378 0.26322659 -380.26332 0 768800 -380.26332 -380.26332 0.072550154 0.064695363 0.016700823 0.13625428 -380.26332 0 768900 -380.26332 -380.26332 -0.0017713303 4.7797696e-05 -0.002478554 -0.0028832345 -380.26332 0 769000 -380.26332 -380.26332 -0.00082737808 -0.0027903798 -0.00045121579 0.00075946133 -380.26332 0 769070 -380.26332 -380.26332 -0.0002587567 -0.0001426127 -0.00020350623 -0.00043015118 -380.26332 0 Loop time of 1.84949 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 = -380.260170492 -380.26332232 -380.26332232 Force two-norm initial, final = 0.824571 4.45742e-07 Force max component initial, final = 0.723321 3.75912e-07 Final line search alpha, max atom move = 1 3.75912e-07 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6317 | 1.6317 | 1.6317 | 0.0 | 88.23 Neigh | 0.051459 | 0.051459 | 0.051459 | 0.0 | 2.78 Comm | 0.041983 | 0.041983 | 0.041983 | 0.0 | 2.27 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.01 Modify | 0.0011861 | 0.0011861 | 0.0011861 | 0.0 | 0.06 Other | | 0.1229 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 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 : 769070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769070 -380.40429 -380.40429 -184.88826 166.89884 128.11844 -849.68206 -380.40429 0 769100 -380.40663 -380.40663 146.03716 137.49662 175.19649 125.41838 -380.40663 0 769200 -380.40684 -380.40684 -18.024748 -18.717045 -21.219158 -14.13804 -380.40684 0 769300 -380.40684 -380.40684 0.56831424 0.66462253 0.25633706 0.78398311 -380.40684 0 769400 -380.40684 -380.40684 0.026980495 0.15207068 -0.17946769 0.10833849 -380.40684 0 769500 -380.40684 -380.40684 0.029668608 0.041682889 0.021872808 0.025450126 -380.40684 0 769600 -380.40684 -380.40684 0.001100022 -0.00023348787 0.0027036313 0.00082992261 -380.40684 0 769700 -380.40684 -380.40684 0.00031061682 -0.00067580636 0.0014290712 0.00017858556 -380.40684 0 769800 -380.40684 -380.40684 1.3827394e-06 -4.5572493e-05 -6.4247035e-05 0.00011396775 -380.40684 0 769900 -380.40684 -380.40684 -1.842616e-08 -2.6922787e-07 3.4588204e-07 -1.3193265e-07 -380.40684 0 769998 -380.40684 -380.40684 1.1981865e-08 6.7609087e-09 1.6705968e-08 1.2478718e-08 -380.40684 0 Loop time of 1.75659 on 1 procs for 928 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.40428797 -380.406844658 -380.406844658 Force two-norm initial, final = 0.78093 1.93677e-11 Force max component initial, final = 0.742216 1.459e-11 Final line search alpha, max atom move = 1 1.459e-11 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5314 | 1.5314 | 1.5314 | 0.0 | 87.18 Neigh | 0.069045 | 0.069045 | 0.069045 | 0.0 | 3.93 Comm | 0.040547 | 0.040547 | 0.040547 | 0.0 | 2.31 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.01 Modify | 0.0010076 | 0.0010076 | 0.0010076 | 0.0 | 0.06 Other | | 0.1144 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36014 ave 36014 max 36014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36014 Ave neighs/atom = 310.466 Neighbor list builds = 94 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 769998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769998 -380.52494 -380.52494 -225.02989 -63.677671 153.97726 -765.38927 -380.52494 0 770000 -380.52509 -380.52509 -50.696443 -77.918043 -57.699721 -16.471564 -380.52509 0 770100 -380.52669 -380.52669 33.480423 46.167922 34.436437 19.836909 -380.52669 0 770200 -380.52673 -380.52673 -9.5820444 -7.4070601 -4.6120769 -16.726996 -380.52673 0 770300 -380.52674 -380.52674 1.866679 1.308817 1.242176 3.0490439 -380.52674 0 770400 -380.52674 -380.52674 -0.97454082 -0.90580117 -1.7818583 -0.23596298 -380.52674 0 770500 -380.52674 -380.52674 0.69694424 0.36555106 0.95552882 0.76975285 -380.52674 0 770600 -380.52674 -380.52674 -0.0095345054 0.0058478527 0.059816869 -0.094268238 -380.52674 0 770700 -380.52674 -380.52674 0.0048532358 -0.018027925 0.084937291 -0.052349659 -380.52674 0 770800 -380.52674 -380.52674 -0.00061621413 -0.0017298715 -0.0011051285 0.00098635767 -380.52674 0 770900 -380.52674 -380.52674 3.1118912e-05 3.2149411e-05 3.0044063e-05 3.1163263e-05 -380.52674 0 771000 -380.52674 -380.52674 8.5272391e-08 2.4040583e-08 1.3123945e-07 1.0053714e-07 -380.52674 0 771100 -380.52674 -380.52674 -3.8794059e-09 1.709375e-08 4.7849645e-09 -3.3516932e-08 -380.52674 0 771127 -380.52674 -380.52674 4.5084905e-10 -3.4447885e-09 9.4273367e-10 3.8546019e-09 -380.52674 0 Loop time of 2.22837 on 1 procs for 1129 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.524940684 -380.526735911 -380.526735911 Force two-norm initial, final = 0.696002 8.5228e-12 Force max component initial, final = 0.668497 3.36737e-12 Final line search alpha, max atom move = 1 3.36737e-12 Iterations, force evaluations = 1129 2258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.832 | 1.832 | 1.832 | 0.0 | 82.21 Neigh | 0.20164 | 0.20164 | 0.20164 | 0.0 | 9.05 Comm | 0.055705 | 0.055705 | 0.055705 | 0.0 | 2.50 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.01 Modify | 0.0012982 | 0.0012982 | 0.0012982 | 0.0 | 0.06 Other | | 0.1375 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36022 ave 36022 max 36022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36022 Ave neighs/atom = 310.534 Neighbor list builds = 260 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 771127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771127 -380.61793 -380.61793 -273.24746 -327.51359 158.52364 -650.75242 -380.61793 0 771200 -380.61914 -380.61914 7.2612676 -29.197018 2.6536684 48.327152 -380.61914 0 771300 -380.61919 -380.61919 0.5472358 1.4381317 -0.20641702 0.40999272 -380.61919 0 771400 -380.61919 -380.61919 0.025421184 0.024445133 0.029091754 0.022726667 -380.61919 0 771500 -380.61919 -380.61919 -0.0078959129 0.012540783 -0.012964106 -0.023264415 -380.61919 0 771567 -380.61919 -380.61919 -7.3452347e-06 -3.6736719e-05 1.1892561e-05 2.8084548e-06 -380.61919 0 Loop time of 0.90912 on 1 procs for 440 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.617931282 -380.619191511 -380.619191511 Force two-norm initial, final = 0.659303 1.08337e-07 Force max component initial, final = 0.568284 3.20789e-08 Final line search alpha, max atom move = 1 3.20789e-08 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72668 | 0.72668 | 0.72668 | 0.0 | 79.93 Neigh | 0.10369 | 0.10369 | 0.10369 | 0.0 | 11.41 Comm | 0.023664 | 0.023664 | 0.023664 | 0.0 | 2.60 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.05 Other | | 0.0545 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36062 ave 36062 max 36062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36062 Ave neighs/atom = 310.879 Neighbor list builds = 135 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 771567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771567 -380.68319 -380.68319 -294.44283 -550.22285 167.43749 -500.54314 -380.68319 0 771600 -380.68389 -380.68389 -108.60806 -117.52375 -129.78332 -78.517103 -380.68389 0 771700 -380.68398 -380.68398 -4.8936319 -6.6971773 -21.572332 13.588614 -380.68398 0 771800 -380.68399 -380.68399 -7.2114538 -6.2218633 -3.4500757 -11.962422 -380.68399 0 771900 -380.68399 -380.68399 0.84927948 1.7894995 1.8647799 -1.106441 -380.68399 0 772000 -380.68399 -380.68399 0.046699911 -0.017712172 0.081746619 0.076065288 -380.68399 0 772100 -380.68399 -380.68399 0.07080308 0.078848213 0.0029067567 0.13065427 -380.68399 0 772107 -380.68399 -380.68399 0.011641887 0.1765663 0.047060428 -0.18870107 -380.68399 0 Loop time of 1.13086 on 1 procs for 540 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.683193389 -380.683990913 -380.683990913 Force two-norm initial, final = 0.670318 0.000231438 Force max component initial, final = 0.480403 0.000164754 Final line search alpha, max atom move = 1 0.000164754 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88258 | 0.88258 | 0.88258 | 0.0 | 78.05 Neigh | 0.15043 | 0.15043 | 0.15043 | 0.0 | 13.30 Comm | 0.030411 | 0.030411 | 0.030411 | 0.0 | 2.69 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.06 Other | | 0.06668 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 194 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 772107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772107 -380.7217 -380.7217 -239.14278 -636.65985 225.09191 -305.8604 -380.7217 0 772200 -380.72209 -380.72209 8.8377658 7.6486208 4.8784388 13.986238 -380.72209 0 772300 -380.7221 -380.7221 -5.0655846 -6.9609226 -4.8485705 -3.3872605 -380.7221 0 772400 -380.7221 -380.7221 -0.6390857 -0.59795867 0.65339877 -1.9726972 -380.7221 0 772500 -380.7221 -380.7221 -0.072881999 0.042396457 -0.17754087 -0.083501578 -380.7221 0 772600 -380.7221 -380.7221 -0.0041680892 -0.0069249117 -0.001102125 -0.004477231 -380.7221 0 772700 -380.7221 -380.7221 1.1389384e-05 1.4964134e-06 1.3129502e-05 1.9542235e-05 -380.7221 0 772711 -380.7221 -380.7221 -3.2095788e-06 -6.2581777e-06 -8.6407327e-06 5.2701738e-06 -380.7221 0 Loop time of 1.25086 on 1 procs for 604 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.72170352 -380.722103925 -380.722103925 Force two-norm initial, final = 0.648871 1.30322e-08 Force max component initial, final = 0.555756 7.53915e-09 Final line search alpha, max atom move = 1 7.53915e-09 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0185 | 1.0185 | 1.0185 | 0.0 | 81.42 Neigh | 0.12074 | 0.12074 | 0.12074 | 0.0 | 9.65 Comm | 0.032285 | 0.032285 | 0.032285 | 0.0 | 2.58 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.01 Modify | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.06 Other | | 0.07849 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 165 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 772711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772711 -380.7344 -380.7344 -120.42945 -565.75714 303.76813 -99.29933 -380.7344 0 772800 -380.73459 -380.73459 -1.1130446 -4.6750661 0.39646413 0.93946805 -380.73459 0 772900 -380.73459 -380.73459 -0.73828857 -3.2501414 0.86492717 0.17034853 -380.73459 0 773000 -380.73459 -380.73459 0.80653072 0.68774642 1.4652162 0.26662954 -380.73459 0 773100 -380.73459 -380.73459 0.19931654 0.14378189 0.17525955 0.27890817 -380.73459 0 773200 -380.73459 -380.73459 0.014016087 0.023565908 0.014109469 0.0043728833 -380.73459 0 773300 -380.73459 -380.73459 0.00015798548 -0.00035541544 0.00021525993 0.00061411195 -380.73459 0 773339 -380.73459 -380.73459 0.0010073777 0.00073066441 -3.1399338e-05 0.002322868 -380.73459 0 Loop time of 1.22527 on 1 procs for 628 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.734404934 -380.734587534 -380.734587534 Force two-norm initial, final = 0.567481 2.13842e-06 Force max component initial, final = 0.493778 2.0272e-06 Final line search alpha, max atom move = 1 2.0272e-06 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0976 | 1.0976 | 1.0976 | 0.0 | 89.58 Neigh | 0.014182 | 0.014182 | 0.014182 | 0.0 | 1.16 Comm | 0.027341 | 0.027341 | 0.027341 | 0.0 | 2.23 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 0.06 Other | | 0.08522 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 773339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773339 -380.72212 -380.72212 34.710917 -370.54543 382.32351 92.354676 -380.72212 0 773400 -380.72225 -380.72225 -15.645598 -10.73328 -20.879572 -15.323943 -380.72225 0 773500 -380.72225 -380.72225 2.4003512 2.3607675 3.9996678 0.84061835 -380.72225 0 773600 -380.72225 -380.72225 -0.16158164 -0.16281002 -0.20895396 -0.11298093 -380.72225 0 773700 -380.72225 -380.72225 0.0015764654 0.00040983466 0.00071331584 0.0036062458 -380.72225 0 773800 -380.72225 -380.72225 4.0826061e-06 -2.1250896e-05 2.6977829e-05 6.5208847e-06 -380.72225 0 773900 -380.72225 -380.72225 -4.2780821e-09 -1.8274756e-08 6.2806322e-09 -8.4012304e-10 -380.72225 0 773959 -380.72225 -380.72225 -3.7438636e-08 -2.2447373e-08 -3.3195703e-08 -5.6672832e-08 -380.72225 0 Loop time of 1.20579 on 1 procs for 620 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 = -380.722120056 -380.722249498 -380.722249498 Force two-norm initial, final = 0.471817 6.11852e-11 Force max component initial, final = 0.333654 4.94577e-11 Final line search alpha, max atom move = 1 4.94577e-11 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0768 | 1.0768 | 1.0768 | 0.0 | 89.30 Neigh | 0.017428 | 0.017428 | 0.017428 | 0.0 | 1.45 Comm | 0.027259 | 0.027259 | 0.027259 | 0.0 | 2.26 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 0.06 Other | | 0.08345 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 773959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773959 -380.68635 -380.68635 188.44451 -141.00767 442.16034 264.18085 -380.68635 0 774000 -380.68655 -380.68655 5.516981 16.790954 -24.218395 23.978384 -380.68655 0 774100 -380.68657 -380.68657 1.2116436 -0.57111372 2.5343702 1.6716742 -380.68657 0 774200 -380.68657 -380.68657 -1.6300319 -0.50439141 -2.868486 -1.5172184 -380.68657 0 774300 -380.68657 -380.68657 -0.9810983 -0.024434026 -1.2810899 -1.6377709 -380.68657 0 774400 -380.68657 -380.68657 -0.085674221 -0.18448753 -0.19633505 0.12379992 -380.68657 0 774500 -380.68657 -380.68657 0.0085857569 0.030059231 0.018684148 -0.022986109 -380.68657 0 774542 -380.68657 -380.68657 -0.015081281 -0.060185661 0.0054513643 0.0094904542 -380.68657 0 Loop time of 1.17978 on 1 procs for 583 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.686345262 -380.686567577 -380.686567577 Force two-norm initial, final = 0.467484 5.99877e-05 Force max component initial, final = 0.385883 5.25426e-05 Final line search alpha, max atom move = 1 5.25426e-05 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0374 | 1.0374 | 1.0374 | 0.0 | 87.93 Neigh | 0.034191 | 0.034191 | 0.034191 | 0.0 | 2.90 Comm | 0.026983 | 0.026983 | 0.026983 | 0.0 | 2.29 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.06 Other | | 0.08039 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 774542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774542 -380.63141 -380.63141 315.42307 38.911684 468.03173 439.32579 -380.63141 0 774600 -380.63195 -380.63195 -2.2228231 2.893719 2.6002305 -12.162419 -380.63195 0 774700 -380.63197 -380.63197 -0.55003148 -0.49809492 -0.54527693 -0.60672259 -380.63197 0 774800 -380.63197 -380.63197 -0.0077655325 -0.01350543 -0.031930685 0.022139518 -380.63197 0 774900 -380.63197 -380.63197 -0.0046702299 -0.005563146 -0.0030342426 -0.0054133012 -380.63197 0 775000 -380.63197 -380.63197 -2.9677812e-06 -8.4482465e-06 -2.6935188e-06 2.2384217e-06 -380.63197 0 775099 -380.63197 -380.63197 7.8956797e-09 9.3510863e-09 7.1251449e-09 7.2108079e-09 -380.63197 0 Loop time of 1.06425 on 1 procs for 557 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.631407638 -380.631966564 -380.631966564 Force two-norm initial, final = 0.565862 1.34534e-11 Force max component initial, final = 0.408513 8.16462e-12 Final line search alpha, max atom move = 1 8.16462e-12 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93685 | 0.93685 | 0.93685 | 0.0 | 88.03 Neigh | 0.031377 | 0.031377 | 0.031377 | 0.0 | 2.95 Comm | 0.024369 | 0.024369 | 0.024369 | 0.0 | 2.29 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.06 Other | | 0.07085 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36074 ave 36074 max 36074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36074 Ave neighs/atom = 310.983 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 : 775099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775099 -380.56587 -380.56587 358.6892 46.841404 439.14849 590.07772 -380.56587 0 775100 -380.56594 -380.56594 -110.73637 -285.79443 -43.79933 -2.6153456 -380.56594 0 775200 -380.56704 -380.56704 3.0453769 -11.988075 5.1239324 16.000274 -380.56704 0 775300 -380.56704 -380.56704 0.045046562 0.20328661 -1.0237671 0.95562021 -380.56704 0 775400 -380.56704 -380.56704 -0.016818011 -0.22412717 -0.20561005 0.37928319 -380.56704 0 775500 -380.56704 -380.56704 0.037146533 0.14247054 -0.36052319 0.32949226 -380.56704 0 775600 -380.56704 -380.56704 -0.00070190997 -0.0010134728 0.0011765671 -0.0022688242 -380.56704 0 775700 -380.56704 -380.56704 -4.0567973e-07 8.6098987e-05 8.9625308e-06 -9.6278557e-05 -380.56704 0 775800 -380.56704 -380.56704 -9.2216031e-07 5.7199769e-06 -1.1531717e-05 3.0452593e-06 -380.56704 0 775900 -380.56704 -380.56704 2.9284393e-08 2.5686219e-08 3.7744631e-08 2.442233e-08 -380.56704 0 775969 -380.56704 -380.56704 3.3829878e-09 4.1568012e-09 2.2467846e-09 3.7453777e-09 -380.56704 0 Loop time of 1.78797 on 1 procs for 870 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.565871012 -380.567040848 -380.567040848 Force two-norm initial, final = 0.652703 5.90473e-12 Force max component initial, final = 0.515149 3.63025e-12 Final line search alpha, max atom move = 1 3.63025e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.541 | 1.541 | 1.541 | 0.0 | 86.19 Neigh | 0.091933 | 0.091933 | 0.091933 | 0.0 | 5.14 Comm | 0.041071 | 0.041071 | 0.041071 | 0.0 | 2.30 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00097752 | 0.00097752 | 0.00097752 | 0.0 | 0.05 Other | | 0.1128 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36050 ave 36050 max 36050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36050 Ave neighs/atom = 310.776 Neighbor list builds = 110 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 : 775969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775969 -380.49873 -380.49873 249.10964 -202.92029 354.54128 595.70793 -380.49873 0 776000 -380.49991 -380.49991 1.4227508 34.269182 -57.961391 27.960462 -380.49991 0 776100 -380.50005 -380.50005 -1.7963462 -7.5340794 -2.0313629 4.1764036 -380.50005 0 776200 -380.50005 -380.50005 0.49219929 0.38059042 0.4068105 0.68919696 -380.50005 0 776300 -380.50005 -380.50005 0.057685998 0.19243043 -0.18099341 0.16162097 -380.50005 0 776348 -380.50005 -380.50005 0.00093998057 -0.0007661953 -0.002695519 0.006281656 -380.50005 0 Loop time of 0.843446 on 1 procs for 379 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 = -380.498726161 -380.500052044 -380.500052044 Force two-norm initial, final = 0.641039 1.18383e-05 Force max component initial, final = 0.520194 5.48488e-06 Final line search alpha, max atom move = 1 5.48488e-06 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72115 | 0.72115 | 0.72115 | 0.0 | 85.50 Neigh | 0.046323 | 0.046323 | 0.046323 | 0.0 | 5.49 Comm | 0.026334 | 0.026334 | 0.026334 | 0.0 | 3.12 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.05 Other | | 0.04909 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36050 ave 36050 max 36050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36050 Ave neighs/atom = 310.776 Neighbor list builds = 60 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 776348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776348 -380.43552 -380.43552 93.3966 -465.06442 255.87361 489.38061 -380.43552 0 776400 -380.43646 -380.43646 -19.365649 4.8944582 -23.586093 -39.405313 -380.43646 0 776500 -380.43649 -380.43649 1.561528 2.4078083 7.2644472 -4.9876715 -380.43649 0 776600 -380.4365 -380.4365 0.72771106 -0.62974317 -0.78047083 3.5933472 -380.4365 0 776663 -380.4365 -380.4365 0.0012831825 -0.012998078 -0.017089557 0.033937182 -380.4365 0 Loop time of 0.659064 on 1 procs for 315 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 = -380.435522676 -380.43649562 -380.43649562 Force two-norm initial, final = 0.637134 6.92552e-05 Force max component initial, final = 0.427424 2.96351e-05 Final line search alpha, max atom move = 1 2.96351e-05 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54843 | 0.54843 | 0.54843 | 0.0 | 83.21 Neigh | 0.050923 | 0.050923 | 0.050923 | 0.0 | 7.73 Comm | 0.01641 | 0.01641 | 0.01641 | 0.0 | 2.49 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.06 Other | | 0.04284 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35982 ave 35982 max 35982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35982 Ave neighs/atom = 310.19 Neighbor list builds = 61 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 : 776663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776663 -380.38303 -380.38303 25.417977 -462.28974 167.43016 371.11351 -380.38303 0 776700 -380.38357 -380.38357 7.7841317 4.5494606 16.436855 2.3660796 -380.38357 0 776800 -380.3836 -380.3836 -1.5920551 -2.1004628 1.3045783 -3.9802807 -380.3836 0 776900 -380.3836 -380.3836 1.6351695 1.3667188 1.2402669 2.2985229 -380.3836 0 777000 -380.3836 -380.3836 -0.090389397 -0.1037938 -0.15143278 -0.015941604 -380.3836 0 777100 -380.3836 -380.3836 0.0045045731 -0.015125866 0.018074934 0.010564651 -380.3836 0 777200 -380.3836 -380.3836 0.0036486116 0.0042500472 0.001542316 0.0051534716 -380.3836 0 777300 -380.3836 -380.3836 0.0052861999 0.0083013808 0.00024033623 0.0073168826 -380.3836 0 777400 -380.3836 -380.3836 0.00012642226 0.00012242237 0.00012779716 0.00012904726 -380.3836 0 777500 -380.3836 -380.3836 -6.5310817e-09 1.4313239e-08 1.6654693e-08 -5.0561177e-08 -380.3836 0 777577 -380.3836 -380.3836 7.6076598e-09 5.5375461e-08 -1.2995009e-08 -1.9557473e-08 -380.3836 0 Loop time of 1.7527 on 1 procs for 914 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.383025045 -380.383604512 -380.383604512 Force two-norm initial, final = 0.542072 5.27004e-11 Force max component initial, final = 0.403798 4.83855e-11 Final line search alpha, max atom move = 1 4.83855e-11 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.554 | 1.554 | 1.554 | 0.0 | 88.66 Neigh | 0.036907 | 0.036907 | 0.036907 | 0.0 | 2.11 Comm | 0.040664 | 0.040664 | 0.040664 | 0.0 | 2.32 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.0010638 | 0.0010638 | 0.0010638 | 0.0 | 0.06 Other | | 0.1199 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 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 : 777577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777577 -380.35001 -380.35001 7.7157662 -281.63793 77.08649 227.69874 -380.35001 0 777600 -380.35019 -380.35019 -23.285638 1.9458933 -44.162129 -27.640677 -380.35019 0 777700 -380.35022 -380.35022 -10.375041 -11.812366 -5.830408 -13.482349 -380.35022 0 777800 -380.35022 -380.35022 0.22613618 0.24558369 0.12659765 0.3062272 -380.35022 0 777900 -380.35022 -380.35022 -0.010410343 -0.017121541 0.10946351 -0.123573 -380.35022 0 778000 -380.35022 -380.35022 0.0004161232 0.0051456592 -0.0035148418 -0.00038244784 -380.35022 0 778100 -380.35022 -380.35022 -6.5626932e-06 1.563327e-06 -1.2466923e-05 -8.7844833e-06 -380.35022 0 778200 -380.35022 -380.35022 1.9474113e-07 2.6753515e-07 -2.0090709e-07 5.1759534e-07 -380.35022 0 778300 -380.35022 -380.35022 -5.782531e-09 -1.7852873e-08 -1.2108457e-08 1.2613737e-08 -380.35022 0 778397 -380.35022 -380.35022 -1.003236e-08 -6.5749301e-09 -7.4555882e-09 -1.6066563e-08 -380.35022 0 Loop time of 1.61085 on 1 procs for 820 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.350009584 -380.350223888 -380.350223888 Force two-norm initial, final = 0.325598 1.66838e-11 Force max component initial, final = 0.246015 1.40327e-11 Final line search alpha, max atom move = 1 1.40327e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4309 | 1.4309 | 1.4309 | 0.0 | 88.83 Neigh | 0.030731 | 0.030731 | 0.030731 | 0.0 | 1.91 Comm | 0.036403 | 0.036403 | 0.036403 | 0.0 | 2.26 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.00097299 | 0.00097299 | 0.00097299 | 0.0 | 0.06 Other | | 0.1116 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 778397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778397 -380.34213 -380.34213 -13.260356 -53.69921 -22.164923 36.083064 -380.34213 0 778400 -380.34214 -380.34214 6.1112276 47.493517 -7.5489573 -21.610876 -380.34214 0 778500 -380.34216 -380.34216 1.4694123 -3.5198096 8.5369723 -0.60892588 -380.34216 0 778600 -380.34216 -380.34216 -1.1147509 -1.0857796 -1.1183815 -1.1400915 -380.34216 0 778700 -380.34216 -380.34216 0.0094943169 -0.0064460589 -0.0045397662 0.039468776 -380.34216 0 778800 -380.34216 -380.34216 0.00014652646 0.016322391 -0.0036384648 -0.012244347 -380.34216 0 778900 -380.34216 -380.34216 -0.00015877027 -0.001074559 -0.00073732462 0.0013355728 -380.34216 0 779000 -380.34216 -380.34216 -0.00013612237 -4.3176498e-05 -6.4654885e-05 -0.00030053573 -380.34216 0 779100 -380.34216 -380.34216 -3.8110497e-05 -3.8157261e-05 -4.8734833e-05 -2.7439398e-05 -380.34216 0 779171 -380.34216 -380.34216 7.2137065e-07 5.367985e-07 7.8073457e-07 8.4657889e-07 -380.34216 0 Loop time of 1.56491 on 1 procs for 774 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.342133469 -380.342164724 -380.342164724 Force two-norm initial, final = 0.0614841 1.12372e-09 Force max component initial, final = 0.0469082 7.3949e-10 Final line search alpha, max atom move = 1 7.3949e-10 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4058 | 1.4058 | 1.4058 | 0.0 | 89.83 Neigh | 0.017789 | 0.017789 | 0.017789 | 0.0 | 1.14 Comm | 0.033203 | 0.033203 | 0.033203 | 0.0 | 2.12 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.0009079 | 0.0009079 | 0.0009079 | 0.0 | 0.06 Other | | 0.107 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 779171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779171 -380.35976 -380.35976 -49.287675 167.2161 -125.45298 -189.62614 -380.35976 0 779200 -380.35995 -380.35995 -16.151965 -32.049405 -8.8147637 -7.5917255 -380.35995 0 779300 -380.35996 -380.35996 -2.9458815 -2.7665966 -6.3144108 0.24336288 -380.35996 0 779400 -380.35997 -380.35997 -3.2238145 -1.1558342 -1.4875133 -7.0280959 -380.35997 0 779500 -380.35997 -380.35997 1.4401643 1.5940592 1.5031788 1.223255 -380.35997 0 779600 -380.35997 -380.35997 0.16382087 0.17321204 0.45446769 -0.13621711 -380.35997 0 779700 -380.35997 -380.35997 -0.0088018692 0.0063770043 0.0052449168 -0.038027529 -380.35997 0 779800 -380.35997 -380.35997 0.00050055376 0.00015424524 0.00065643084 0.00069098518 -380.35997 0 779900 -380.35997 -380.35997 3.2442237e-07 3.2851738e-06 -2.6947187e-06 3.8281202e-07 -380.35997 0 779937 -380.35997 -380.35997 3.5126337e-07 4.3874422e-07 2.4451619e-07 3.7052969e-07 -380.35997 0 Loop time of 1.48086 on 1 procs for 766 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.359761683 -380.359967612 -380.359967612 Force two-norm initial, final = 0.250161 5.48971e-10 Force max component initial, final = 0.165644 3.83193e-10 Final line search alpha, max atom move = 1 3.83193e-10 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3154 | 1.3154 | 1.3154 | 0.0 | 88.82 Neigh | 0.027985 | 0.027985 | 0.027985 | 0.0 | 1.89 Comm | 0.033747 | 0.033747 | 0.033747 | 0.0 | 2.28 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00095558 | 0.00095558 | 0.00095558 | 0.0 | 0.06 Other | | 0.1026 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 779937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779937 -380.39852 -380.39852 -101.28274 327.17395 -225.79751 -405.22465 -380.39852 0 780000 -380.39919 -380.39919 3.6713938 12.749637 5.2763663 -7.0118218 -380.39919 0 780100 -380.3992 -380.3992 0.39712527 1.5543908 1.4486084 -1.8116234 -380.3992 0 780200 -380.3992 -380.3992 -0.099964142 -0.13799971 -0.03368597 -0.12820674 -380.3992 0 780300 -380.3992 -380.3992 0.0011718571 0.00044944312 0.0019153633 0.0011507649 -380.3992 0 780400 -380.3992 -380.3992 -2.3151608e-07 -5.9752919e-07 -4.5750504e-07 3.6048598e-07 -380.3992 0 780493 -380.3992 -380.3992 2.7311405e-09 1.0269642e-08 2.0863174e-09 -4.1625375e-09 -380.3992 0 Loop time of 1.10381 on 1 procs for 556 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 = -380.398521843 -380.399202174 -380.399202174 Force two-norm initial, final = 0.501579 1.18514e-11 Force max component initial, final = 0.353956 8.96745e-12 Final line search alpha, max atom move = 1 8.96745e-12 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94858 | 0.94858 | 0.94858 | 0.0 | 85.94 Neigh | 0.040296 | 0.040296 | 0.040296 | 0.0 | 3.65 Comm | 0.023292 | 0.023292 | 0.023292 | 0.0 | 2.11 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.01 Modify | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.05 Other | | 0.09096 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 Neighbor list builds = 53 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 : 780493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780493 -380.45191 -380.45191 -209.95252 288.6017 -328.36895 -590.0903 -380.45191 0 780500 -380.45271 -380.45271 -94.239209 -72.853753 -235.25462 25.390744 -380.45271 0 780600 -380.45318 -380.45318 5.2269472 -5.1530209 18.396699 2.4371639 -380.45318 0 780700 -380.45318 -380.45318 1.1450475 1.8605112 2.2877163 -0.71308512 -380.45318 0 780800 -380.45318 -380.45318 -0.019275061 0.11978927 0.17207075 -0.3496852 -380.45318 0 780900 -380.45318 -380.45318 -0.44308455 -0.33246493 -0.53955713 -0.45723158 -380.45318 0 781000 -380.45318 -380.45318 0.0043564069 0.0086973663 -0.0014606564 0.0058325107 -380.45318 0 781100 -380.45318 -380.45318 -1.4383153e-05 0.00022515769 0.00021395364 -0.00048226079 -380.45318 0 781200 -380.45318 -380.45318 1.6691349e-07 6.8012791e-07 3.4162428e-08 -2.1354986e-07 -380.45318 0 781300 -380.45318 -380.45318 2.637362e-09 2.772727e-09 -3.7686411e-09 8.9080002e-09 -380.45318 0 781400 -380.45318 -380.45318 1.5199373e-09 3.3787076e-09 1.1703146e-09 1.0789877e-11 -380.45318 0 781433 -380.45318 -380.45318 -3.6954259e-09 -6.5731748e-09 -3.191124e-09 -1.3219791e-09 -380.45318 0 Loop time of 1.66204 on 1 procs for 940 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.451909194 -380.453184824 -380.453184824 Force two-norm initial, final = 0.65035 6.5629e-12 Force max component initial, final = 0.515383 5.73867e-12 Final line search alpha, max atom move = 1 5.73867e-12 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.478 | 1.478 | 1.478 | 0.0 | 88.93 Neigh | 0.032772 | 0.032772 | 0.032772 | 0.0 | 1.97 Comm | 0.03801 | 0.03801 | 0.03801 | 0.0 | 2.29 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.0010595 | 0.0010595 | 0.0010595 | 0.0 | 0.06 Other | | 0.112 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35962 ave 35962 max 35962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35962 Ave neighs/atom = 310.017 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 : 781433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781433 -380.51458 -380.51458 -355.85597 69.518991 -434.89028 -702.19663 -380.51458 0 781500 -380.51617 -380.51617 8.6756668 13.173765 6.9692412 5.8839945 -380.51617 0 781600 -380.5162 -380.5162 0.29145682 3.6517873 0.050472134 -2.827889 -380.5162 0 781700 -380.5162 -380.5162 -0.15493485 0.32556267 -1.6234983 0.83313111 -380.5162 0 781800 -380.5162 -380.5162 -0.013295129 0.58738112 -0.16661542 -0.46065109 -380.5162 0 781900 -380.5162 -380.5162 0.056700483 0.26192728 0.15971599 -0.25154182 -380.5162 0 782000 -380.5162 -380.5162 -0.00030662497 -0.11379549 -0.040838586 0.1537142 -380.5162 0 782100 -380.5162 -380.5162 0.0082336838 -0.0064417549 0.0063687182 0.024774088 -380.5162 0 782200 -380.5162 -380.5162 8.2862812e-07 -0.00016287093 0.00013477007 3.0586749e-05 -380.5162 0 782300 -380.5162 -380.5162 1.7325877e-07 4.1269611e-07 -4.2635075e-08 1.4971527e-07 -380.5162 0 782400 -380.5162 -380.5162 2.4640259e-09 4.271629e-09 2.1549682e-08 -1.8429233e-08 -380.5162 0 782428 -380.5162 -380.5162 6.8258187e-10 -1.5311292e-09 -1.5105185e-09 5.0893934e-09 -380.5162 0 Loop time of 1.68841 on 1 procs for 995 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.514580389 -380.516199275 -380.516199275 Force two-norm initial, final = 0.735083 6.75948e-12 Force max component initial, final = 0.613191 4.4444e-12 Final line search alpha, max atom move = 1 4.4444e-12 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4911 | 1.4911 | 1.4911 | 0.0 | 88.31 Neigh | 0.04598 | 0.04598 | 0.04598 | 0.0 | 2.72 Comm | 0.03902 | 0.03902 | 0.03902 | 0.0 | 2.31 Output | 0.00047636 | 0.00047636 | 0.00047636 | 0.0 | 0.03 Modify | 0.0010219 | 0.0010219 | 0.0010219 | 0.0 | 0.06 Other | | 0.1108 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 782428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782428 -380.57921 -380.57921 -388.59036 -24.375727 -515.34499 -626.05036 -380.57921 0 782500 -380.58029 -380.58029 -18.610319 -5.9065706 -12.51661 -37.407775 -380.58029 0 782600 -380.58032 -380.58032 -0.92581211 3.0121054 0.45235916 -6.2419009 -380.58032 0 782700 -380.58033 -380.58033 5.3159761 4.7131515 5.4239066 5.8108701 -380.58033 0 782800 -380.58033 -380.58033 -0.005757877 -0.022819435 -1.2646045 1.2701503 -380.58033 0 782900 -380.58033 -380.58033 0.37064512 0.40754219 0.30281403 0.40157913 -380.58033 0 783000 -380.58033 -380.58033 0.00052237978 -0.01724744 -0.07523989 0.09405447 -380.58033 0 783100 -380.58033 -380.58033 -0.0027255699 0.0049027206 -0.0041858487 -0.0088935816 -380.58033 0 783200 -380.58033 -380.58033 -3.6353362e-06 -0.00081898572 -0.00030021759 0.0011082973 -380.58033 0 783300 -380.58033 -380.58033 -2.9639614e-08 -5.0731289e-07 1.3974636e-07 2.7864768e-07 -380.58033 0 783400 -380.58033 -380.58033 5.2165452e-08 4.6566763e-08 1.0319701e-07 6.7325773e-09 -380.58033 0 783425 -380.58033 -380.58033 -1.3858511e-08 2.7218756e-09 -3.0914581e-08 -1.3382827e-08 -380.58033 0 Loop time of 1.75829 on 1 procs for 997 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.579211311 -380.580327298 -380.580327298 Force two-norm initial, final = 0.716571 2.97858e-11 Force max component initial, final = 0.546558 2.69876e-11 Final line search alpha, max atom move = 1 2.69876e-11 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.472 | 1.472 | 1.472 | 0.0 | 83.72 Neigh | 0.13238 | 0.13238 | 0.13238 | 0.0 | 7.53 Comm | 0.043931 | 0.043931 | 0.043931 | 0.0 | 2.50 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.01 Modify | 0.0010362 | 0.0010362 | 0.0010362 | 0.0 | 0.06 Other | | 0.1088 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 Neighbor list builds = 198 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 783425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783425 -380.63278 -380.63278 -270.79353 129.3247 -534.51483 -407.19047 -380.63278 0 783500 -380.63322 -380.63322 -11.977367 -16.242628 -13.030593 -6.6588798 -380.63322 0 783600 -380.63323 -380.63323 2.6583159 2.4423298 -0.040396283 5.5730142 -380.63323 0 783700 -380.63323 -380.63323 -0.070923635 -0.1262577 -0.063687667 -0.022825534 -380.63323 0 783800 -380.63323 -380.63323 -0.0007201963 -0.00035542517 -0.0010575872 -0.00074757651 -380.63323 0 783900 -380.63323 -380.63323 -7.9421207e-05 -3.5629003e-05 -5.4645794e-05 -0.00014798882 -380.63323 0 784000 -380.63323 -380.63323 2.5746422e-07 1.7165639e-07 3.3620223e-07 2.6453406e-07 -380.63323 0 784100 -380.63323 -380.63323 -9.3073992e-10 -2.7024323e-09 1.1545886e-09 -1.244376e-09 -380.63323 0 784132 -380.63323 -380.63323 -3.6913995e-09 -3.2979678e-09 -5.417768e-09 -2.3584627e-09 -380.63323 0 Loop time of 1.18025 on 1 procs for 707 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 = -380.632782907 -380.633230225 -380.633230225 Force two-norm initial, final = 0.600394 6.2275e-12 Force max component initial, final = 0.466527 4.72919e-12 Final line search alpha, max atom move = 1 4.72919e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0451 | 1.0451 | 1.0451 | 0.0 | 88.55 Neigh | 0.030861 | 0.030861 | 0.030861 | 0.0 | 2.61 Comm | 0.026948 | 0.026948 | 0.026948 | 0.0 | 2.28 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.06 Other | | 0.07652 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 784132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784132 -380.6642 -380.6642 -113.72238 354.26252 -503.74929 -191.68036 -380.6642 0 784200 -380.66441 -380.66441 1.9485542 0.8241206 -2.6634298 7.6849719 -380.66441 0 784300 -380.66441 -380.66441 -4.724766 -1.3676034 -6.681603 -6.1250917 -380.66441 0 784400 -380.66441 -380.66441 0.2138806 0.53598535 0.21501173 -0.10935528 -380.66441 0 784500 -380.66441 -380.66441 0.0076136924 0.0048570987 0.0036919077 0.014292071 -380.66441 0 784600 -380.66441 -380.66441 7.8505375e-06 -4.0944266e-05 -5.7742424e-05 0.0001222383 -380.66441 0 784700 -380.66441 -380.66441 3.304591e-07 1.8779988e-07 4.335297e-07 3.7004772e-07 -380.66441 0 784800 -380.66441 -380.66441 2.6353129e-07 2.130621e-07 3.4052e-07 2.3701176e-07 -380.66441 0 784898 -380.66441 -380.66441 6.7249483e-10 1.7704059e-09 -1.7394903e-09 1.9865688e-09 -380.66441 0 Loop time of 1.32623 on 1 procs for 766 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 = -380.664201719 -380.664413585 -380.664413585 Force two-norm initial, final = 0.563487 3.31741e-12 Force max component initial, final = 0.439601 1.73357e-12 Final line search alpha, max atom move = 1 1.73357e-12 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1804 | 1.1804 | 1.1804 | 0.0 | 89.00 Neigh | 0.019892 | 0.019892 | 0.019892 | 0.0 | 1.50 Comm | 0.040216 | 0.040216 | 0.040216 | 0.0 | 3.03 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.06 Other | | 0.08472 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 784898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784898 -380.6684 -380.6684 45.398059 558.41451 -440.6449 18.424567 -380.6684 0 784900 -380.66857 -380.66857 -2.6479449 -25.189943 13.963354 3.2827541 -380.66857 0 785000 -380.66859 -380.66859 2.3678002 3.580582 2.0298776 1.4929408 -380.66859 0 785100 -380.66859 -380.66859 -0.334559 -1.411333 0.66776641 -0.26011037 -380.66859 0 785200 -380.66859 -380.66859 -0.19102673 -0.70505406 0.048339336 0.08363453 -380.66859 0 785300 -380.66859 -380.66859 0.14175616 0.24272334 -0.025663945 0.20820908 -380.66859 0 785400 -380.66859 -380.66859 0.36196391 -0.0066009628 0.45886869 0.633624 -380.66859 0 785500 -380.66859 -380.66859 0.039880773 0.025054748 0.070253471 0.0243341 -380.66859 0 785592 -380.66859 -380.66859 0.014715154 0.0030713504 0.024720059 0.016354052 -380.66859 0 Loop time of 1.17569 on 1 procs for 694 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.668400738 -380.668593112 -380.668593112 Force two-norm initial, final = 0.621065 5.68764e-05 Force max component initial, final = 0.48727 2.15792e-05 Final line search alpha, max atom move = 1 2.15792e-05 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.051 | 1.051 | 1.051 | 0.0 | 89.39 Neigh | 0.010013 | 0.010013 | 0.010013 | 0.0 | 0.85 Comm | 0.025795 | 0.025795 | 0.025795 | 0.0 | 2.19 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.06 Other | | 0.08801 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 785592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785592 -380.6438 -380.6438 179.08258 676.88268 -362.56887 222.93393 -380.6438 0 785600 -380.64407 -380.64407 0.91748305 -8.3721832 1.1944806 9.9301518 -380.64407 0 785700 -380.64411 -380.64411 0.64880794 1.5669651 0.047908308 0.33155039 -380.64411 0 785800 -380.64411 -380.64411 2.4939191 1.9667316 3.7719154 1.7431104 -380.64411 0 785900 -380.64411 -380.64411 0.0019630113 0.0066020817 0.00031680471 -0.0010298526 -380.64411 0 786000 -380.64411 -380.64411 1.6220904e-05 -1.5402515e-05 7.174922e-05 -7.6839923e-06 -380.64411 0 786079 -380.64411 -380.64411 -2.4362238e-08 -1.5298987e-09 1.7153454e-08 -8.871027e-08 -380.64411 0 Loop time of 0.808356 on 1 procs for 487 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.64380122 -380.644112224 -380.644112224 Force two-norm initial, final = 0.698537 1.2221e-10 Force max component initial, final = 0.590663 7.74155e-11 Final line search alpha, max atom move = 1 7.74155e-11 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71889 | 0.71889 | 0.71889 | 0.0 | 88.93 Neigh | 0.016339 | 0.016339 | 0.016339 | 0.0 | 2.02 Comm | 0.018646 | 0.018646 | 0.018646 | 0.0 | 2.31 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.06 Other | | 0.05387 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 786079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786079 -380.59057 -380.59057 254.67477 656.53187 -289.15269 396.64514 -380.59057 0 786100 -380.59106 -380.59106 -10.073698 11.195656 -23.395505 -18.021244 -380.59106 0 786200 -380.59112 -380.59112 -0.33271145 -3.24689 2.2413108 0.0074448027 -380.59112 0 786300 -380.59112 -380.59112 -0.19618929 -0.42257511 0.2086108 -0.37460356 -380.59112 0 786400 -380.59112 -380.59112 -0.015964453 -0.095477536 -0.014628343 0.06221252 -380.59112 0 786500 -380.59112 -380.59112 0.00021774284 -0.0012846363 0.0014989094 0.00043895541 -380.59112 0 786597 -380.59112 -380.59112 1.9298651e-07 6.9481721e-06 -4.3667386e-06 -2.002474e-06 -380.59112 0 Loop time of 0.973967 on 1 procs for 518 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 = -380.590574724 -380.591121506 -380.591121506 Force two-norm initial, final = 0.717912 7.39247e-09 Force max component initial, final = 0.572971 6.06255e-09 Final line search alpha, max atom move = 1 6.06255e-09 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84124 | 0.84124 | 0.84124 | 0.0 | 86.37 Neigh | 0.0326 | 0.0326 | 0.0326 | 0.0 | 3.35 Comm | 0.021526 | 0.021526 | 0.021526 | 0.0 | 2.21 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.01 Modify | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.06 Other | | 0.07793 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 786597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786597 -380.50989 -380.50989 259.14809 498.94119 -241.81041 520.31349 -380.50989 0 786600 -380.51004 -380.51004 70.857736 67.477098 67.763084 77.333027 -380.51004 0 786700 -380.51074 -380.51074 -0.2238722 0.59334229 16.082368 -17.347327 -380.51074 0 786800 -380.51075 -380.51075 0.31113827 -0.15550971 1.3661314 -0.27720686 -380.51075 0 786900 -380.51075 -380.51075 -0.10225298 -0.37216234 0.15005082 -0.084647425 -380.51075 0 787000 -380.51075 -380.51075 -0.00066554386 -0.0024949762 0.004662367 -0.0041640223 -380.51075 0 787100 -380.51075 -380.51075 1.8988062e-05 0.00057977751 -0.00011510247 -0.00040771085 -380.51075 0 787123 -380.51075 -380.51075 -0.00078310093 -0.0047888182 0.0011112592 0.0013282562 -380.51075 0 Loop time of 1.01539 on 1 procs for 526 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 = -380.509885475 -380.510745032 -380.510745032 Force two-norm initial, final = 0.669117 4.45558e-06 Force max component initial, final = 0.454169 4.17975e-06 Final line search alpha, max atom move = 1 4.17975e-06 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88747 | 0.88747 | 0.88747 | 0.0 | 87.40 Neigh | 0.034882 | 0.034882 | 0.034882 | 0.0 | 3.44 Comm | 0.03177 | 0.03177 | 0.03177 | 0.0 | 3.13 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.05 Other | | 0.06062 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 787123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787123 -380.4033 -380.4033 193.94956 233.76436 -234.06127 582.14559 -380.4033 0 787200 -380.40442 -380.40442 2.6113522 5.6759385 6.9236569 -4.7655386 -380.40442 0 787300 -380.40443 -380.40443 -1.6980506 -4.1589063 1.6178041 -2.5530498 -380.40443 0 787400 -380.40443 -380.40443 -0.11626569 -0.038548422 -0.11263376 -0.19761489 -380.40443 0 787500 -380.40443 -380.40443 0.00041010997 0.0073784585 -0.0042044421 -0.0019436865 -380.40443 0 787600 -380.40443 -380.40443 -8.3636393e-06 4.1783525e-06 -8.9741233e-07 -2.8371858e-05 -380.40443 0 787700 -380.40443 -380.40443 -3.3841153e-08 -3.4195427e-08 -3.3971513e-08 -3.335652e-08 -380.40443 0 787763 -380.40443 -380.40443 -1.002916e-08 -6.5253239e-09 -2.4681571e-08 1.1194165e-09 -380.40443 0 Loop time of 1.18042 on 1 procs for 640 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 = -380.403295509 -380.404430855 -380.404430855 Force two-norm initial, final = 0.593469 2.23759e-11 Force max component initial, final = 0.508237 2.1556e-11 Final line search alpha, max atom move = 1 2.1556e-11 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0176 | 1.0176 | 1.0176 | 0.0 | 86.20 Neigh | 0.045121 | 0.045121 | 0.045121 | 0.0 | 3.82 Comm | 0.033437 | 0.033437 | 0.033437 | 0.0 | 2.83 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.01 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.06 Other | | 0.08352 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 787763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787763 -380.27334 -380.27334 125.85978 -32.05836 -208.66311 618.30081 -380.27334 0 787800 -380.27478 -380.27478 8.4647723 0.56791854 18.121415 6.7049838 -380.27478 0 787900 -380.27486 -380.27486 -0.081316778 -0.094618384 -0.080864509 -0.068467441 -380.27486 0 788000 -380.27486 -380.27486 -0.64092982 -1.1919136 -0.69606762 -0.034808195 -380.27486 0 788100 -380.27486 -380.27486 -0.041136643 -0.028661385 -0.039693385 -0.055055159 -380.27486 0 788200 -380.27486 -380.27486 0.0024417188 0.020943514 0.012210164 -0.025828522 -380.27486 0 788300 -380.27486 -380.27486 0.0022559619 -0.00093043744 -0.0016783594 0.0093766827 -380.27486 0 788400 -380.27486 -380.27486 -9.4274028e-05 0.0017307659 -0.0095879466 0.0075743586 -380.27486 0 788500 -380.27486 -380.27486 -2.1003504e-05 7.7730152e-05 -9.7083068e-05 -4.3657596e-05 -380.27486 0 788600 -380.27486 -380.27486 -8.2239773e-07 -1.0912333e-06 -1.1331721e-06 -2.4278774e-07 -380.27486 0 788700 -380.27486 -380.27486 -8.0085653e-09 6.3148925e-08 -3.9092915e-08 -4.8081706e-08 -380.27486 0 788702 -380.27486 -380.27486 -9.114361e-09 -8.144295e-09 -2.5196705e-08 5.9979176e-09 -380.27486 0 Loop time of 1.58054 on 1 procs for 939 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.273343313 -380.2748619 -380.2748619 Force two-norm initial, final = 0.583275 2.9115e-11 Force max component initial, final = 0.539887 2.2007e-11 Final line search alpha, max atom move = 1 2.2007e-11 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.411 | 1.411 | 1.411 | 0.0 | 89.27 Neigh | 0.026098 | 0.026098 | 0.026098 | 0.0 | 1.65 Comm | 0.035889 | 0.035889 | 0.035889 | 0.0 | 2.27 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.02 Modify | 0.00095773 | 0.00095773 | 0.00095773 | 0.0 | 0.06 Other | | 0.1064 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 788702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788702 -380.1252 -380.1252 71.696537 -258.11841 -175.36463 648.57265 -380.1252 0 788800 -380.12739 -380.12739 -16.628892 -3.2575714 -35.770935 -10.85817 -380.12739 0 788900 -380.12741 -380.12741 -0.27154089 0.92357785 -0.71114415 -1.0270564 -380.12741 0 789000 -380.12741 -380.12741 -0.65864813 -0.88204469 -0.026879763 -1.06702 -380.12741 0 789100 -380.12741 -380.12741 -0.040657265 0.12920086 -0.097146849 -0.1540258 -380.12741 0 789152 -380.12741 -380.12741 -0.0092148286 -0.017440067 -0.0032109052 -0.006993514 -380.12741 0 Loop time of 0.937202 on 1 procs for 450 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 = -380.125198086 -380.127408914 -380.127408914 Force two-norm initial, final = 0.645705 2.79934e-05 Force max component initial, final = 0.566393 1.52359e-05 Final line search alpha, max atom move = 1 1.52359e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80731 | 0.80731 | 0.80731 | 0.0 | 86.14 Neigh | 0.047029 | 0.047029 | 0.047029 | 0.0 | 5.02 Comm | 0.01978 | 0.01978 | 0.01978 | 0.0 | 2.11 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.05 Other | | 0.0625 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 789152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789152 -379.96567 -379.96567 25.097972 -427.25403 -158.99601 661.54396 -379.96567 0 789200 -379.96864 -379.96864 -19.455346 -59.783347 52.242988 -50.825679 -379.96864 0 789300 -379.96875 -379.96875 -4.3046349 -5.3412033 -9.1048692 1.532168 -379.96875 0 789400 -379.96876 -379.96876 -1.3185312 -2.5509342 -4.6619136 3.2572543 -379.96876 0 789500 -379.96876 -379.96876 0.67367796 0.34497672 0.69268453 0.98337264 -379.96876 0 789600 -379.96876 -379.96876 0.012952939 0.017083726 0.0094527861 0.012322304 -379.96876 0 789700 -379.96876 -379.96876 0.00075275737 0.0016521324 0.0020802229 -0.0014740832 -379.96876 0 789800 -379.96876 -379.96876 7.6884745e-05 -1.9657451e-05 4.2455903e-05 0.00020785578 -379.96876 0 789900 -379.96876 -379.96876 5.248347e-09 -2.0718878e-08 1.3455738e-08 2.3008181e-08 -379.96876 0 790000 -379.96876 -379.96876 2.9932902e-08 1.7935908e-08 4.6995608e-08 2.4867191e-08 -379.96876 0 790035 -379.96876 -379.96876 -2.3485018e-11 4.1614639e-09 -4.1548393e-10 -3.816435e-09 -379.96876 0 Loop time of 1.6829 on 1 procs for 883 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 = -379.965667207 -379.968756885 -379.968756885 Force two-norm initial, final = 0.723141 5.26416e-12 Force max component initial, final = 0.577797 3.63645e-12 Final line search alpha, max atom move = 1 3.63645e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4809 | 1.4809 | 1.4809 | 0.0 | 88.00 Neigh | 0.05145 | 0.05145 | 0.05145 | 0.0 | 3.06 Comm | 0.036913 | 0.036913 | 0.036913 | 0.0 | 2.19 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.01 Modify | 0.0009439 | 0.0009439 | 0.0009439 | 0.0 | 0.06 Other | | 0.1125 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 790035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790035 -379.80287 -379.80287 30.477978 -438.15688 -122.23145 651.82227 -379.80287 0 790100 -379.80655 -379.80655 45.582474 39.407652 58.457915 38.881853 -379.80655 0 790200 -379.80669 -379.80669 -31.207385 -32.974911 -31.367326 -29.279918 -379.80669 0 790300 -379.8067 -379.8067 1.5705937 3.98021 5.8336393 -5.1020681 -379.8067 0 790400 -379.8067 -379.8067 0.71584161 0.59619797 0.5687865 0.98254038 -379.8067 0 790500 -379.8067 -379.8067 -0.14021242 0.291429 -0.37519906 -0.33686719 -379.8067 0 790600 -379.8067 -379.8067 1.8735768e-05 -0.0008722866 0.0042501002 -0.0033216063 -379.8067 0 790700 -379.8067 -379.8067 2.4001769e-05 -1.9951353e-05 0.0002033553 -0.00011139864 -379.8067 0 790779 -379.8067 -379.8067 -3.1411039e-06 -3.1624151e-06 -3.1035417e-06 -3.1573551e-06 -379.8067 0 Loop time of 1.61192 on 1 procs for 744 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.802870099 -379.806701357 -379.806701357 Force two-norm initial, final = 0.72101 5.45785e-09 Force max component initial, final = 0.569392 2.76405e-09 Final line search alpha, max atom move = 1 2.76405e-09 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2476 | 1.2476 | 1.2476 | 0.0 | 77.40 Neigh | 0.20052 | 0.20052 | 0.20052 | 0.0 | 12.44 Comm | 0.047381 | 0.047381 | 0.047381 | 0.0 | 2.94 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 0.05 Other | | 0.1154 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 Neighbor list builds = 274 Dangerous builds = 208 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 790779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790779 -379.78112 -379.78112 39.100863 35.003259 -38.81554 121.11487 -379.78112 0 790800 -379.78122 -379.78122 -8.3933589 -10.409413 -5.3293444 -9.4413198 -379.78122 0 790900 -379.78123 -379.78123 3.2072001 3.2498734 4.2039499 2.167777 -379.78123 0 791000 -379.78123 -379.78123 -0.042904672 -0.28855096 -0.042666632 0.20250357 -379.78123 0 791100 -379.78123 -379.78123 0.00020999051 7.5465628e-05 7.9709017e-05 0.00047479687 -379.78123 0 791200 -379.78123 -379.78123 -2.5587393e-06 2.9309561e-06 1.4211657e-05 -2.4818831e-05 -379.78123 0 791300 -379.78123 -379.78123 -2.236029e-09 -8.9030526e-09 -3.4964809e-09 5.6914465e-09 -379.78123 0 791399 -379.78123 -379.78123 9.6626742e-09 -2.3437465e-09 1.7597233e-08 1.3734537e-08 -379.78123 0 Loop time of 1.09826 on 1 procs for 620 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.7811186 -379.781229294 -379.781229294 Force two-norm initial, final = 0.119074 2.06374e-11 Force max component initial, final = 0.105821 1.53765e-11 Final line search alpha, max atom move = 1 1.53765e-11 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97627 | 0.97627 | 0.97627 | 0.0 | 88.89 Neigh | 0.0225 | 0.0225 | 0.0225 | 0.0 | 2.05 Comm | 0.025149 | 0.025149 | 0.025149 | 0.0 | 2.29 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.01 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.07 Other | | 0.07348 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 791399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791399 -379.61773 -379.61773 105.4083 -317.59992 -29.046053 662.87087 -379.61773 0 791400 -379.61789 -379.61789 -180.645 -186.94676 -125.87364 -229.11459 -379.61789 0 791500 -379.62271 -379.62271 -0.8202875 11.347206 15.033965 -28.842034 -379.62271 0 791600 -379.62274 -379.62274 -4.3934816 -0.80552871 -2.0639727 -10.310943 -379.62274 0 791700 -379.62274 -379.62274 -0.37324166 -0.2560061 -0.36657317 -0.4971457 -379.62274 0 791800 -379.62274 -379.62274 0.078483874 0.098154403 0.074101813 0.063195406 -379.62274 0 791900 -379.62274 -379.62274 -0.0036917882 -0.00038612165 -0.0060522117 -0.0046370312 -379.62274 0 792000 -379.62274 -379.62274 -0.00011791156 -0.00076122738 -0.0002539331 0.00066142581 -379.62274 0 792063 -379.62274 -379.62274 1.4518079e-05 -3.6968177e-05 5.0682658e-05 2.9839757e-05 -379.62274 0 Loop time of 1.24694 on 1 procs for 664 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 = -379.617726296 -379.622743264 -379.622743264 Force two-norm initial, final = 0.67735 8.30718e-08 Force max component initial, final = 0.579205 4.42962e-08 Final line search alpha, max atom move = 1 4.42962e-08 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0314 | 1.0314 | 1.0314 | 0.0 | 82.71 Neigh | 0.10463 | 0.10463 | 0.10463 | 0.0 | 8.39 Comm | 0.031624 | 0.031624 | 0.031624 | 0.0 | 2.54 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.06 Other | | 0.07843 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 144 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 792063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792063 -379.47552 -379.47552 137.45054 -210.32332 -15.753461 638.42839 -379.47552 0 792100 -379.4802 -379.4802 -32.512015 -19.341917 -11.643232 -66.550896 -379.4802 0 792200 -379.48047 -379.48047 -0.95087456 -4.2077071 -5.3750328 6.7301162 -379.48047 0 792300 -379.48048 -379.48048 -1.7471177 -2.1091509 -1.4583652 -1.6738371 -379.48048 0 792400 -379.48048 -379.48048 -1.8911454 -1.469515 -0.81965884 -3.3842623 -379.48048 0 792500 -379.48048 -379.48048 0.0060712042 0.017236863 0.006298693 -0.0053219436 -379.48048 0 792600 -379.48048 -379.48048 0.0010851595 0.0036970296 -0.0027098011 0.0022682499 -379.48048 0 792700 -379.48048 -379.48048 1.9274709e-05 1.4364492e-05 1.8447299e-05 2.5012337e-05 -379.48048 0 792800 -379.48048 -379.48048 -2.0489467e-08 1.6799447e-06 1.7489303e-06 -3.4903434e-06 -379.48048 0 792900 -379.48048 -379.48048 -6.7785638e-09 2.2254859e-08 -2.1794767e-08 -2.0795783e-08 -379.48048 0 792905 -379.48048 -379.48048 2.1784271e-08 1.0077309e-07 1.6214257e-08 -5.1634536e-08 -379.48048 0 Loop time of 1.50876 on 1 procs for 842 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.475524648 -379.48048138 -379.48048138 Force two-norm initial, final = 0.622029 1.01847e-10 Force max component initial, final = 0.558059 8.81457e-11 Final line search alpha, max atom move = 1 8.81457e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2922 | 1.2922 | 1.2922 | 0.0 | 85.65 Neigh | 0.081793 | 0.081793 | 0.081793 | 0.0 | 5.42 Comm | 0.036603 | 0.036603 | 0.036603 | 0.0 | 2.43 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.01 Modify | 0.00086021 | 0.00086021 | 0.00086021 | 0.0 | 0.06 Other | | 0.09706 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 Neighbor list builds = 113 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 : 792905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792905 -379.35607 -379.35607 155.3382 -138.25788 -26.505872 630.77835 -379.35607 0 793000 -379.36064 -379.36064 7.1719039 17.709082 -9.2067956 13.013425 -379.36064 0 793100 -379.36067 -379.36067 4.886103 5.3320383 4.3422976 4.983973 -379.36067 0 793200 -379.36067 -379.36067 -1.0263389 -1.3001796 -0.99662222 -0.78221482 -379.36067 0 793300 -379.36067 -379.36067 0.28930735 1.0944097 0.70416348 -0.93065114 -379.36067 0 793400 -379.36067 -379.36067 0.65864974 0.94215001 0.58331283 0.45048637 -379.36067 0 793500 -379.36067 -379.36067 0.067291514 -0.014616613 -0.2322393 0.44873045 -379.36067 0 793600 -379.36067 -379.36067 0.35747102 0.33344347 0.82082057 -0.08185098 -379.36067 0 793700 -379.36067 -379.36067 -0.0034395181 0.0023956466 0.00098824844 -0.013702449 -379.36067 0 793800 -379.36067 -379.36067 0.00048353302 -0.0089246096 0.019642095 -0.0092668858 -379.36067 0 793900 -379.36067 -379.36067 0.00052884865 0.00078978782 0.0018365115 -0.0010397534 -379.36067 0 794000 -379.36067 -379.36067 3.5132336e-07 -5.1754768e-06 -6.0575624e-06 1.2287009e-05 -379.36067 0 794100 -379.36067 -379.36067 -2.0917192e-08 -9.4835433e-08 -5.6476955e-08 8.8560811e-08 -379.36067 0 794200 -379.36067 -379.36067 -1.3608356e-09 -3.1634026e-09 -1.6788298e-09 7.5972548e-10 -379.36067 0 794206 -379.36067 -379.36067 -4.1873955e-09 -4.3516715e-09 -3.2181577e-09 -4.9923573e-09 -379.36067 0 Loop time of 2.24076 on 1 procs for 1301 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.356067371 -379.360671504 -379.360671504 Force two-norm initial, final = 0.593617 7.35167e-12 Force max component initial, final = 0.551622 4.36557e-12 Final line search alpha, max atom move = 1 4.36557e-12 Iterations, force evaluations = 1301 2602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9752 | 1.9752 | 1.9752 | 0.0 | 88.15 Neigh | 0.063703 | 0.063703 | 0.063703 | 0.0 | 2.84 Comm | 0.05218 | 0.05218 | 0.05218 | 0.0 | 2.33 Output | 0.00027442 | 0.00027442 | 0.00027442 | 0.0 | 0.01 Modify | 0.0014038 | 0.0014038 | 0.0014038 | 0.0 | 0.06 Other | | 0.148 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 Neighbor list builds = 91 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 794206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794206 -379.2633 -379.2633 128.95688 -157.49398 -67.733382 612.098 -379.2633 0 794300 -379.26693 -379.26693 -37.432569 -10.31805 -45.064929 -56.914729 -379.26693 0 794400 -379.26697 -379.26697 -0.54313903 -3.5866971 4.5424539 -2.5851738 -379.26697 0 794500 -379.26697 -379.26697 -6.3443349 -5.2115059 -10.403096 -3.4184025 -379.26697 0 794600 -379.26697 -379.26697 -0.14384169 -0.20791994 0.458558 -0.68216314 -379.26697 0 794700 -379.26697 -379.26697 -0.0064295653 0.010464474 0.03235399 -0.06210716 -379.26697 0 794800 -379.26697 -379.26697 -0.00062001644 -0.00058918553 -0.00032080943 -0.00095005435 -379.26697 0 794900 -379.26697 -379.26697 -4.0737965e-05 -4.8462582e-05 -3.0591392e-05 -4.3159921e-05 -379.26697 0 795000 -379.26697 -379.26697 -1.0483196e-06 -1.5002474e-06 -9.6464914e-07 -6.8006216e-07 -379.26697 0 795100 -379.26697 -379.26697 2.6918331e-09 -1.0052841e-08 1.1463919e-08 6.6644208e-09 -379.26697 0 795130 -379.26697 -379.26697 -1.3859658e-08 -1.2539958e-08 -1.4457116e-08 -1.4581898e-08 -379.26697 0 Loop time of 1.70667 on 1 procs for 924 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.263302938 -379.266974118 -379.266974118 Force two-norm initial, final = 0.574923 2.11188e-11 Force max component initial, final = 0.535555 1.2757e-11 Final line search alpha, max atom move = 1 1.2757e-11 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4875 | 1.4875 | 1.4875 | 0.0 | 87.16 Neigh | 0.063627 | 0.063627 | 0.063627 | 0.0 | 3.73 Comm | 0.040249 | 0.040249 | 0.040249 | 0.0 | 2.36 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.0010197 | 0.0010197 | 0.0010197 | 0.0 | 0.06 Other | | 0.1141 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35827 ave 35827 max 35827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35827 Ave neighs/atom = 308.853 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 : 795130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795130 -379.19602 -379.19602 6.7642069 -360.24382 -128.48012 509.01657 -379.19602 0 795200 -379.19788 -379.19788 35.809898 10.171772 44.258242 52.999679 -379.19788 0 795300 -379.19795 -379.19795 -6.4003227 -4.8465197 -7.2989695 -7.0554788 -379.19795 0 795400 -379.19795 -379.19795 -3.1505897 -2.1616692 -5.3239309 -1.9661691 -379.19795 0 795500 -379.19795 -379.19795 0.061207194 -0.091952752 0.13032824 0.14524609 -379.19795 0 795600 -379.19795 -379.19795 0.014344447 0.014101363 0.012550512 0.016381464 -379.19795 0 795700 -379.19795 -379.19795 0.0049199224 0.0067464604 -0.0025410316 0.010554338 -379.19795 0 795800 -379.19795 -379.19795 0.00061682151 0.00073518338 0.0011512174 -3.5936259e-05 -379.19795 0 795900 -379.19795 -379.19795 9.4040867e-06 4.6942097e-06 1.3960635e-05 9.5574155e-06 -379.19795 0 796000 -379.19795 -379.19795 2.252125e-08 1.8667184e-08 2.6436558e-08 2.2460007e-08 -379.19795 0 796077 -379.19795 -379.19795 -2.1755065e-10 6.0462937e-11 -6.801376e-10 -3.2977299e-11 -379.19795 0 Loop time of 1.66938 on 1 procs for 947 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.196016256 -379.197953006 -379.197953006 Force two-norm initial, final = 0.565016 1.66144e-12 Force max component initial, final = 0.445572 5.95523e-13 Final line search alpha, max atom move = 1 5.95523e-13 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4566 | 1.4566 | 1.4566 | 0.0 | 87.25 Neigh | 0.063771 | 0.063771 | 0.063771 | 0.0 | 3.82 Comm | 0.038871 | 0.038871 | 0.038871 | 0.0 | 2.33 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.00097489 | 0.00097489 | 0.00097489 | 0.0 | 0.06 Other | | 0.109 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35806 ave 35806 max 35806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35806 Ave neighs/atom = 308.672 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 : 796077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796077 -379.1485 -379.1485 -104.59167 -523.74875 -145.60321 355.57697 -379.1485 0 796100 -379.14908 -379.14908 19.630841 40.848747 26.189995 -8.1462188 -379.14908 0 796200 -379.14922 -379.14922 4.6635664 12.532039 4.8784732 -3.4198126 -379.14922 0 796300 -379.14922 -379.14922 1.2565539 -1.2042188 0.54085751 4.4330229 -379.14922 0 796400 -379.14922 -379.14922 -0.10446834 -0.53795749 -0.69979418 0.92434664 -379.14922 0 796500 -379.14922 -379.14922 -0.00072516467 0.018246887 -0.0010826163 -0.019339765 -379.14922 0 796600 -379.14922 -379.14922 0.0019881624 -0.0046691288 -0.017199513 0.027833129 -379.14922 0 796700 -379.14922 -379.14922 0.00047129437 0.0038752128 0.018838671 -0.0213 -379.14922 0 796800 -379.14922 -379.14922 -0.0013255976 -0.0061043886 -0.0041444465 0.0062720422 -379.14922 0 796900 -379.14922 -379.14922 2.9112073e-06 -1.7872106e-05 -2.3350114e-05 4.9955842e-05 -379.14922 0 796985 -379.14922 -379.14922 -1.7282108e-10 -5.302485e-09 -4.4523809e-09 9.2364027e-09 -379.14922 0 Loop time of 1.60536 on 1 procs for 908 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.148497915 -379.149220848 -379.149220848 Force two-norm initial, final = 0.570597 4.92719e-11 Force max component initial, final = 0.458589 1.05916e-11 Final line search alpha, max atom move = 1 1.05916e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3949 | 1.3949 | 1.3949 | 0.0 | 86.89 Neigh | 0.066255 | 0.066255 | 0.066255 | 0.0 | 4.13 Comm | 0.038059 | 0.038059 | 0.038059 | 0.0 | 2.37 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.00098634 | 0.00098634 | 0.00098634 | 0.0 | 0.06 Other | | 0.105 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35826 ave 35826 max 35826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35826 Ave neighs/atom = 308.845 Neighbor list builds = 93 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 : 796985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796985 -379.1202 -379.1202 -90.294374 -382.29963 -109.77655 221.19306 -379.1202 0 797000 -379.12037 -379.12037 -2.3703896 -9.2828851 27.705788 -25.534072 -379.12037 0 797100 -379.12045 -379.12045 -2.2165947 -1.4531619 -8.4909993 3.294377 -379.12045 0 797200 -379.12045 -379.12045 -3.7317075 -3.8181172 -5.5476827 -1.8293225 -379.12045 0 797300 -379.12046 -379.12046 -3.3842087 -4.2445299 -2.4710644 -3.4370318 -379.12046 0 797400 -379.12046 -379.12046 -0.59967326 -0.34611234 -0.86115004 -0.59175741 -379.12046 0 797500 -379.12046 -379.12046 -0.26289509 -0.40663307 -0.21912552 -0.16292667 -379.12046 0 797600 -379.12046 -379.12046 -0.052084505 -0.15727254 0.041395577 -0.040376552 -379.12046 0 797700 -379.12046 -379.12046 0.047807162 -0.47161334 -0.115268 0.73030283 -379.12046 0 797800 -379.12046 -379.12046 -0.062412367 -0.024725951 -0.074727102 -0.087784048 -379.12046 0 797899 -379.12046 -379.12046 -0.0004072483 -0.0062185749 0.012421842 -0.0074250119 -379.12046 0 Loop time of 1.9823 on 1 procs for 914 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 = -379.120203921 -379.120455995 -379.120455995 Force two-norm initial, final = 0.399231 1.57479e-05 Force max component initial, final = 0.334761 1.08773e-05 Final line search alpha, max atom move = 1 1.08773e-05 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7423 | 1.7423 | 1.7423 | 0.0 | 87.90 Neigh | 0.084059 | 0.084059 | 0.084059 | 0.0 | 4.24 Comm | 0.038671 | 0.038671 | 0.038671 | 0.0 | 1.95 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.01 Modify | 0.0010688 | 0.0010688 | 0.0010688 | 0.0 | 0.05 Other | | 0.116 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 Neighbor list builds = 92 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 : 797899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797899 -379.1134 -379.1134 -17.997798 -83.023931 -41.690111 70.72065 -379.1134 0 797900 -379.1134 -379.1134 23.091032 11.204743 25.010182 33.058171 -379.1134 0 798000 -379.11344 -379.11344 -18.232176 -17.06437 -22.905625 -14.726532 -379.11344 0 798100 -379.11345 -379.11345 -1.2804539 -2.3870188 -0.55795635 -0.89638659 -379.11345 0 798200 -379.11345 -379.11345 0.20181205 0.19768912 0.15254423 0.2552028 -379.11345 0 798300 -379.11345 -379.11345 0.016472425 0.016166648 0.012406422 0.020844205 -379.11345 0 798400 -379.11345 -379.11345 9.620099e-05 -0.00022307294 0.0002738541 0.00023782181 -379.11345 0 798500 -379.11345 -379.11345 5.5589661e-06 1.0305988e-06 1.0242784e-06 1.4622021e-05 -379.11345 0 798600 -379.11345 -379.11345 5.9222206e-07 -1.4902509e-06 2.4649927e-06 8.0192439e-07 -379.11345 0 798699 -379.11345 -379.11345 -1.5773642e-08 -1.5670813e-08 -1.8182661e-08 -1.3467451e-08 -379.11345 0 Loop time of 1.74419 on 1 procs for 800 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 = -379.113395138 -379.113447593 -379.113447593 Force two-norm initial, final = 0.102871 2.94873e-11 Force max component initial, final = 0.0727011 1.59223e-11 Final line search alpha, max atom move = 1 1.59223e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5512 | 1.5512 | 1.5512 | 0.0 | 88.94 Neigh | 0.04792 | 0.04792 | 0.04792 | 0.0 | 2.75 Comm | 0.043942 | 0.043942 | 0.043942 | 0.0 | 2.52 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.05 Other | | 0.1001 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5946 ave 5946 max 5946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 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 : 798699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798699 -379.12878 -379.12878 56.400162 243.62357 35.228642 -109.65173 -379.12878 0 798700 -379.1288 -379.1288 -77.92281 -42.400374 -103.49947 -87.868582 -379.1288 0 798800 -379.12888 -379.12888 -0.23351862 -2.7397586 -0.213575 2.2527777 -379.12888 0 798900 -379.12888 -379.12888 -0.014395976 -0.96685742 0.63186042 0.29180907 -379.12888 0 799000 -379.12888 -379.12888 -0.71868488 -2.1748015 -1.1298178 1.1485647 -379.12888 0 799100 -379.12888 -379.12888 0.02389472 -0.011664485 -0.036549793 0.11989844 -379.12888 0 799200 -379.12888 -379.12888 0.01750887 0.017365386 0.02217019 0.012991034 -379.12888 0 799300 -379.12888 -379.12888 0.00039023875 -0.0057232597 0.0016197022 0.0052742738 -379.12888 0 799400 -379.12888 -379.12888 -8.388574e-05 -7.1148217e-05 -8.4298979e-05 -9.6210024e-05 -379.12888 0 799500 -379.12888 -379.12888 9.1588247e-07 4.8202889e-07 1.3910274e-06 8.7459112e-07 -379.12888 0 799600 -379.12888 -379.12888 -6.7463614e-09 -1.9871188e-08 1.4708195e-08 -1.5076092e-08 -379.12888 0 799660 -379.12888 -379.12888 2.5226385e-10 1.3979917e-09 5.790866e-11 -6.9910884e-10 -379.12888 0 Loop time of 1.88759 on 1 procs for 961 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 = -379.128781994 -379.128882338 -379.128882338 Force two-norm initial, final = 0.236462 3.10829e-12 Force max component initial, final = 0.213335 1.22402e-12 Final line search alpha, max atom move = 1 1.22402e-12 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7041 | 1.7041 | 1.7041 | 0.0 | 90.28 Neigh | 0.020972 | 0.020972 | 0.020972 | 0.0 | 1.11 Comm | 0.036512 | 0.036512 | 0.036512 | 0.0 | 1.93 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.0010464 | 0.0010464 | 0.0010464 | 0.0 | 0.06 Other | | 0.1247 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 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 : 799660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799660 -379.16538 -379.16538 87.153697 480.33441 95.985216 -314.85853 -379.16538 0 799700 -379.16579 -379.16579 -90.356687 6.5020128 -103.95685 -173.61522 -379.16579 0 799800 -379.16587 -379.16587 0.94891829 5.6145342 2.0939124 -4.8616917 -379.16587 0 799900 -379.16588 -379.16588 3.0848263 0.60286227 7.682197 0.96941975 -379.16588 0 800000 -379.16588 -379.16588 -0.12498997 -0.29207923 -1.5030719 1.4201812 -379.16588 0 800100 -379.16588 -379.16588 -0.015999962 -0.164223 0.0086824984 0.10754061 -379.16588 0 800200 -379.16588 -379.16588 -0.0050918595 0.035345147 -0.042530353 -0.0080903731 -379.16588 0 800300 -379.16588 -379.16588 -0.0049942351 0.02509764 -0.032349964 -0.0077303812 -379.16588 0 800303 -379.16588 -379.16588 0.0013942722 -0.0065314078 -0.0067413969 0.017455621 -379.16588 0 Loop time of 1.21485 on 1 procs for 643 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 = -379.165381146 -379.165882018 -379.165882018 Force two-norm initial, final = 0.511118 1.85293e-05 Force max component initial, final = 0.420619 1.52894e-05 Final line search alpha, max atom move = 1 1.52894e-05 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0709 | 1.0709 | 1.0709 | 0.0 | 88.15 Neigh | 0.04034 | 0.04034 | 0.04034 | 0.0 | 3.32 Comm | 0.026799 | 0.026799 | 0.026799 | 0.0 | 2.21 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 0.06 Other | | 0.07598 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35814 ave 35814 max 35814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35814 Ave neighs/atom = 308.741 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 : 800303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800303 -379.22238 -379.22238 18.577869 487.3682 120.0238 -551.65839 -379.22238 0 800400 -379.22399 -379.22399 -0.83798016 15.600083 -6.1284676 -11.985556 -379.22399 0 800500 -379.22401 -379.22401 -0.71630998 -2.5595081 2.867575 -2.4569969 -379.22401 0 800600 -379.22402 -379.22402 1.5295981 2.7545527 -1.5048456 3.3390873 -379.22402 0 800700 -379.22402 -379.22402 0.1335454 0.43633945 0.75863924 -0.79434249 -379.22402 0 800800 -379.22402 -379.22402 0.0028692059 -0.0023610199 0.010466057 0.00050258013 -379.22402 0 800900 -379.22402 -379.22402 0.00089858406 0.0025006652 -0.0052335225 0.0054286094 -379.22402 0 801000 -379.22402 -379.22402 4.6629204e-05 4.9027863e-05 9.1628517e-05 -7.6876841e-07 -379.22402 0 801100 -379.22402 -379.22402 -2.063e-08 -8.6313139e-09 -9.5338443e-09 -4.3724842e-08 -379.22402 0 801140 -379.22402 -379.22402 2.3250581e-08 -2.4438605e-08 -2.5163708e-08 1.1935406e-07 -379.22402 0 Loop time of 1.85423 on 1 procs for 837 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 = -379.222381032 -379.224015881 -379.224015881 Force two-norm initial, final = 0.656929 1.13094e-10 Force max component initial, final = 0.483056 1.04543e-10 Final line search alpha, max atom move = 1 1.04543e-10 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5809 | 1.5809 | 1.5809 | 0.0 | 85.26 Neigh | 0.11424 | 0.11424 | 0.11424 | 0.0 | 6.16 Comm | 0.043731 | 0.043731 | 0.043731 | 0.0 | 2.36 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.01 Modify | 0.00086331 | 0.00086331 | 0.00086331 | 0.0 | 0.05 Other | | 0.1143 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35814 ave 35814 max 35814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35814 Ave neighs/atom = 308.741 Neighbor list builds = 108 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 801140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801140 -379.30372 -379.30372 -173.7722 209.63403 94.984532 -825.93516 -379.30372 0 801200 -379.30763 -379.30763 -105.52172 24.978026 -110.82825 -230.71492 -379.30763 0 801300 -379.3079 -379.3079 -10.300643 -11.337239 -10.385421 -9.1792696 -379.3079 0 801400 -379.3079 -379.3079 0.12725664 -1.1272487 2.9438075 -1.4347889 -379.3079 0 801500 -379.3079 -379.3079 -0.52860879 -0.84510017 -0.18407779 -0.55664843 -379.3079 0 801600 -379.3079 -379.3079 -0.033270596 0.024511097 -0.10490673 -0.01941615 -379.3079 0 801700 -379.3079 -379.3079 -0.0011137757 0.0020948149 -0.0028352777 -0.0026008644 -379.3079 0 801800 -379.3079 -379.3079 -0.0002519733 -0.00036739381 -0.00010366679 -0.00028485929 -379.3079 0 801900 -379.3079 -379.3079 6.0239331e-07 1.6844804e-05 -1.5908126e-05 8.7050159e-07 -379.3079 0 801966 -379.3079 -379.3079 -3.0796056e-08 1.9156994e-07 -1.5788478e-07 -1.2607333e-07 -379.3079 0 Loop time of 1.48378 on 1 procs for 826 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.303719476 -379.307904022 -379.307904022 Force two-norm initial, final = 0.76183 2.52387e-10 Force max component initial, final = 0.723078 1.67608e-10 Final line search alpha, max atom move = 1 1.67608e-10 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.274 | 1.274 | 1.274 | 0.0 | 85.86 Neigh | 0.075238 | 0.075238 | 0.075238 | 0.0 | 5.07 Comm | 0.033624 | 0.033624 | 0.033624 | 0.0 | 2.27 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00087476 | 0.00087476 | 0.00087476 | 0.0 | 0.06 Other | | 0.09991 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 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 : 801966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801966 -379.41763 -379.41763 -308.48053 22.87265 44.195256 -992.5095 -379.41763 0 802000 -379.42329 -379.42329 -67.216064 -80.923297 -29.523121 -91.201773 -379.42329 0 802100 -379.42382 -379.42382 -5.4191446 -6.5684529 -8.1124372 -1.5765437 -379.42382 0 802200 -379.42382 -379.42382 1.3545039 -1.5557195 -0.14837535 5.7676067 -379.42382 0 802300 -379.42383 -379.42383 2.0154419 1.5226747 1.2735851 3.2500658 -379.42383 0 802400 -379.42383 -379.42383 0.67526286 1.0054 0.5345887 0.48579993 -379.42383 0 802500 -379.42383 -379.42383 -0.13098859 -0.12492234 -0.12320193 -0.14484152 -379.42383 0 802600 -379.42383 -379.42383 -0.036694257 -0.063141286 0.059958054 -0.10689954 -379.42383 0 802634 -379.42383 -379.42383 -0.018245225 -0.014801457 -0.059631508 0.019697291 -379.42383 0 Loop time of 1.20219 on 1 procs for 668 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.417629955 -379.423829447 -379.423829447 Force two-norm initial, final = 0.888709 8.34918e-05 Force max component initial, final = 0.868488 5.2147e-05 Final line search alpha, max atom move = 1 5.2147e-05 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0497 | 1.0497 | 1.0497 | 0.0 | 87.31 Neigh | 0.046736 | 0.046736 | 0.046736 | 0.0 | 3.89 Comm | 0.027914 | 0.027914 | 0.027914 | 0.0 | 2.32 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.01 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.06 Other | | 0.07704 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 802634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802634 -379.56383 -379.56383 -305.95374 52.06093 20.57667 -990.49881 -379.56383 0 802700 -379.56986 -379.56986 6.2636484 10.18986 7.8993132 0.70177155 -379.56986 0 802800 -379.56994 -379.56994 0.61552596 -1.4636908 1.2601458 2.0501229 -379.56994 0 802900 -379.56995 -379.56995 -1.6292641 -0.69511894 2.1560862 -6.3487596 -379.56995 0 803000 -379.56995 -379.56995 -0.96661078 -0.9867804 -1.0045079 -0.90854404 -379.56995 0 803100 -379.56995 -379.56995 -0.012163942 0.050375628 -0.41154253 0.32467508 -379.56995 0 803200 -379.56995 -379.56995 0.040682721 0.052768371 -0.040594177 0.10987397 -379.56995 0 803300 -379.56995 -379.56995 0.012465297 0.024793061 0.015087226 -0.0024843951 -379.56995 0 803400 -379.56995 -379.56995 -0.00029636713 -0.00028241701 -0.00030531374 -0.00030137062 -379.56995 0 803500 -379.56995 -379.56995 6.2251422e-09 5.8722759e-08 5.3432958e-08 -9.348029e-08 -379.56995 0 803561 -379.56995 -379.56995 -6.1418178e-08 -7.3511657e-08 -3.6218229e-08 -7.4524647e-08 -379.56995 0 Loop time of 1.72663 on 1 procs for 927 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.563828339 -379.569949632 -379.569949632 Force two-norm initial, final = 0.893455 9.72029e-11 Force max component initial, final = 0.866223 6.51813e-11 Final line search alpha, max atom move = 1 6.51813e-11 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4951 | 1.4951 | 1.4951 | 0.0 | 86.59 Neigh | 0.083794 | 0.083794 | 0.083794 | 0.0 | 4.85 Comm | 0.040477 | 0.040477 | 0.040477 | 0.0 | 2.34 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.0010219 | 0.0010219 | 0.0010219 | 0.0 | 0.06 Other | | 0.1061 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 803561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803561 -379.73242 -379.73242 -234.52779 184.31858 20.526677 -908.42864 -379.73242 0 803600 -379.73749 -379.73749 -15.151676 -32.951132 -47.836652 35.332755 -379.73749 0 803700 -379.73772 -379.73772 5.0880171 6.4666927 8.391933 0.40542558 -379.73772 0 803800 -379.73772 -379.73772 0.36560919 -0.051952798 1.1689406 -0.020160188 -379.73772 0 803900 -379.73772 -379.73772 0.82001589 0.64820277 -0.26434897 2.0761939 -379.73772 0 804000 -379.73772 -379.73772 -0.34254794 -0.078330669 -0.62967529 -0.31963787 -379.73772 0 804100 -379.73772 -379.73772 -0.093089893 -0.17287319 -0.05171385 -0.054682644 -379.73772 0 804200 -379.73772 -379.73772 -0.012904315 0.027636641 -0.086912179 0.020562594 -379.73772 0 804300 -379.73772 -379.73772 -0.0020156816 0.014993318 0.0096118644 -0.030652227 -379.73772 0 804400 -379.73772 -379.73772 0.00011331807 0.00011067672 9.5583369e-05 0.00013369412 -379.73772 0 804500 -379.73772 -379.73772 4.5178621e-07 6.9806889e-08 2.534575e-07 1.0320942e-06 -379.73772 0 804565 -379.73772 -379.73772 6.7244009e-08 6.8913322e-08 5.3725598e-08 7.9093108e-08 -379.73772 0 Loop time of 1.93726 on 1 procs for 1004 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 = -379.732416239 -379.737718643 -379.737718643 Force two-norm initial, final = 0.841111 1.0503e-10 Force max component initial, final = 0.794078 6.91477e-11 Final line search alpha, max atom move = 1 6.91477e-11 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7163 | 1.7163 | 1.7163 | 0.0 | 88.59 Neigh | 0.051018 | 0.051018 | 0.051018 | 0.0 | 2.63 Comm | 0.051979 | 0.051979 | 0.051979 | 0.0 | 2.68 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.01 Modify | 0.0011301 | 0.0011301 | 0.0011301 | 0.0 | 0.06 Other | | 0.1166 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 804565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804565 -379.91153 -379.91153 -155.24691 334.06369 31.532231 -831.33666 -379.91153 0 804600 -379.91585 -379.91585 25.79301 27.543129 48.839726 0.99617725 -379.91585 0 804700 -379.91607 -379.91607 4.6260279 11.490979 9.3734227 -6.9863177 -379.91607 0 804800 -379.91608 -379.91608 -0.9633506 -1.5457866 -1.9166114 0.57234621 -379.91608 0 804900 -379.91608 -379.91608 0.090445446 0.68226301 -0.36038884 -0.050537833 -379.91608 0 805000 -379.91608 -379.91608 -0.17414995 -0.072924411 -0.50245032 0.052924873 -379.91608 0 805100 -379.91608 -379.91608 0.28605401 0.28344956 0.30036182 0.27435064 -379.91608 0 805154 -379.91608 -379.91608 -0.080761932 -0.067279028 -0.091579463 -0.083427305 -379.91608 0 Loop time of 1.35193 on 1 procs for 589 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 = -379.911528008 -379.916077622 -379.916077622 Force two-norm initial, final = 0.814845 0.000124609 Force max component initial, final = 0.726463 8.00183e-05 Final line search alpha, max atom move = 1 8.00183e-05 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0981 | 1.0981 | 1.0981 | 0.0 | 81.23 Neigh | 0.12013 | 0.12013 | 0.12013 | 0.0 | 8.89 Comm | 0.027958 | 0.027958 | 0.027958 | 0.0 | 2.07 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.05 Other | | 0.1049 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 Neighbor list builds = 100 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 805154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805154 -380.08986 -380.08986 -113.82125 432.49672 51.349806 -825.31028 -380.08986 0 805200 -380.09371 -380.09371 6.5371513 0.27511836 41.270615 -21.93428 -380.09371 0 805300 -380.09393 -380.09393 -11.115995 -10.958486 -12.331488 -10.05801 -380.09393 0 805400 -380.09393 -380.09393 -3.1882455 -2.5633599 -4.2404504 -2.7609262 -380.09393 0 805500 -380.09395 -380.09395 0.6208427 7.5452518 -10.114119 4.4313949 -380.09395 0 805600 -380.09395 -380.09395 0.051649776 -0.037846694 0.38794027 -0.19514425 -380.09395 0 805700 -380.09395 -380.09395 -0.062637021 -0.022832243 -0.053792239 -0.11128658 -380.09395 0 805800 -380.09395 -380.09395 0.04459712 0.094070289 0.066341346 -0.026620276 -380.09395 0 805900 -380.09395 -380.09395 -0.00018525769 0.0019617314 -0.0055246724 0.003007168 -380.09395 0 806000 -380.09395 -380.09395 1.2411969e-05 -1.7768332e-05 -0.0001383782 0.00019338244 -380.09395 0 806100 -380.09395 -380.09395 6.5433019e-06 4.6706633e-06 5.6925782e-06 9.2666643e-06 -380.09395 0 806193 -380.09395 -380.09395 -3.69299e-09 -1.1608399e-08 -2.456805e-09 2.986234e-09 -380.09395 0 Loop time of 1.86678 on 1 procs for 1039 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.089859385 -380.093947453 -380.093947453 Force two-norm initial, final = 0.843219 1.27104e-11 Force max component initial, final = 0.721061 1.0137e-11 Final line search alpha, max atom move = 1 1.0137e-11 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6503 | 1.6503 | 1.6503 | 0.0 | 88.40 Neigh | 0.051853 | 0.051853 | 0.051853 | 0.0 | 2.78 Comm | 0.042614 | 0.042614 | 0.042614 | 0.0 | 2.28 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.0011621 | 0.0011621 | 0.0011621 | 0.0 | 0.06 Other | | 0.1206 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 806193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806193 -380.2581 -380.2581 -136.84267 400.31011 88.231944 -899.07008 -380.2581 0 806200 -380.26081 -380.26081 -13.942844 -101.63149 -21.695105 81.498063 -380.26081 0 806300 -380.26185 -380.26185 -0.87504883 -1.2313754 -1.8183766 0.42460553 -380.26185 0 806400 -380.26186 -380.26186 -2.8934455 -5.9760091 -2.2619745 -0.44235299 -380.26186 0 806500 -380.26186 -380.26186 -0.19207784 -0.033854018 -0.34512302 -0.19725647 -380.26186 0 806600 -380.26186 -380.26186 -0.0027980339 -0.0028120322 -0.0034239031 -0.0021581664 -380.26186 0 806700 -380.26186 -380.26186 -1.2990024e-05 5.2115516e-05 -0.00013253587 4.1450284e-05 -380.26186 0 806800 -380.26186 -380.26186 -7.5218584e-06 -6.0227994e-06 -1.1251316e-05 -5.2914594e-06 -380.26186 0 806900 -380.26186 -380.26186 -1.4736449e-07 2.3477106e-07 4.0007118e-08 -7.1687164e-07 -380.26186 0 807000 -380.26186 -380.26186 -1.0899703e-08 -2.2978579e-08 -1.3480442e-08 3.759911e-09 -380.26186 0 807069 -380.26186 -380.26186 4.6634287e-09 1.1062341e-09 6.5542239e-09 6.329828e-09 -380.26186 0 Loop time of 1.56999 on 1 procs for 876 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.258098807 -380.2618596 -380.2618596 Force two-norm initial, final = 0.886034 8.83015e-12 Force max component initial, final = 0.785406 5.72508e-12 Final line search alpha, max atom move = 1 5.72508e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3831 | 1.3831 | 1.3831 | 0.0 | 88.09 Neigh | 0.048729 | 0.048729 | 0.048729 | 0.0 | 3.10 Comm | 0.035739 | 0.035739 | 0.035739 | 0.0 | 2.28 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01 Modify | 0.00090218 | 0.00090218 | 0.00090218 | 0.0 | 0.06 Other | | 0.1013 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35978 ave 35978 max 35978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35978 Ave neighs/atom = 310.155 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 : 807069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807069 -380.40902 -380.40902 -206.78848 190.21989 109.16893 -919.75427 -380.40902 0 807100 -380.41175 -380.41175 -77.282093 -27.146374 -128.2551 -76.4448 -380.41175 0 807200 -380.41199 -380.41199 -17.514178 -43.454622 -21.181841 12.09393 -380.41199 0 807300 -380.41201 -380.41201 -0.35557604 3.2123191 1.1746845 -5.4537317 -380.41201 0 807400 -380.41201 -380.41201 -3.3744055 -2.8871247 -3.121431 -4.1146607 -380.41201 0 807500 -380.41202 -380.41202 -1.44405 -1.4293603 -1.7253948 -1.1773948 -380.41202 0 807600 -380.41202 -380.41202 -0.23225115 0.1613585 0.33677088 -1.1948828 -380.41202 0 807700 -380.41202 -380.41202 0.0070304164 -0.14750553 -0.37961482 0.5482116 -380.41202 0 807800 -380.41202 -380.41202 0.15978529 0.78246466 -0.087241276 -0.21586751 -380.41202 0 807900 -380.41202 -380.41202 0.00083975812 0.00067269027 0.00082711198 0.0010194721 -380.41202 0 808000 -380.41202 -380.41202 5.9695813e-06 5.4846833e-06 1.8102962e-06 1.0613765e-05 -380.41202 0 808100 -380.41202 -380.41202 1.0790666e-07 2.3648366e-07 1.072165e-07 -1.9980198e-08 -380.41202 0 808169 -380.41202 -380.41202 -3.6429496e-08 -9.0879963e-08 -1.0038947e-07 8.198095e-08 -380.41202 0 Loop time of 2.14637 on 1 procs for 1100 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.40902253 -380.412015491 -380.412015491 Force two-norm initial, final = 0.843934 1.38864e-10 Force max component initial, final = 0.803383 8.76696e-11 Final line search alpha, max atom move = 1 8.76696e-11 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7863 | 1.7863 | 1.7863 | 0.0 | 83.22 Neigh | 0.1615 | 0.1615 | 0.1615 | 0.0 | 7.52 Comm | 0.062715 | 0.062715 | 0.062715 | 0.0 | 2.92 Output | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.01 Modify | 0.0012128 | 0.0012128 | 0.0012128 | 0.0 | 0.06 Other | | 0.1344 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35998 ave 35998 max 35998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35998 Ave neighs/atom = 310.328 Neighbor list builds = 222 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 808169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808169 -380.53579 -380.53579 -264.57353 -95.885968 124.05941 -821.89403 -380.53579 0 808200 -380.53763 -380.53763 -17.610216 -54.445855 -3.996338 5.6115437 -380.53763 0 808300 -380.53779 -380.53779 -4.4839581 -6.3221853 -3.8748865 -3.2548024 -380.53779 0 808400 -380.53779 -380.53779 -2.0073318 -0.72775474 -3.555672 -1.7385688 -380.53779 0 808500 -380.53779 -380.53779 0.16135247 0.727652 -2.2846854 2.0410908 -380.53779 0 808600 -380.53779 -380.53779 0.017844406 0.055962433 0.051827914 -0.054257129 -380.53779 0 808700 -380.53779 -380.53779 0.0070484451 0.02874887 -0.02132805 0.013724515 -380.53779 0 808800 -380.53779 -380.53779 0.012403911 0.0027926566 0.020446982 0.013972094 -380.53779 0 808900 -380.53779 -380.53779 -0.0032439667 -0.0057638503 -0.0092526463 0.0052845965 -380.53779 0 809000 -380.53779 -380.53779 -4.2594059e-05 0.00019961224 0.00029871335 -0.00062610777 -380.53779 0 809100 -380.53779 -380.53779 -7.6819457e-07 -1.8277873e-06 -2.5780563e-07 -2.189908e-07 -380.53779 0 809200 -380.53779 -380.53779 -4.4356063e-08 1.711896e-07 2.9512934e-07 -5.9938712e-07 -380.53779 0 809209 -380.53779 -380.53779 2.5844984e-08 3.1495213e-08 1.6265712e-07 -1.1661738e-07 -380.53779 0 Loop time of 1.91606 on 1 procs for 1040 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 = -380.535789468 -380.537790329 -380.537790329 Force two-norm initial, final = 0.743641 1.8117e-10 Force max component initial, final = 0.717804 1.42011e-10 Final line search alpha, max atom move = 1 1.42011e-10 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6872 | 1.6872 | 1.6872 | 0.0 | 88.05 Neigh | 0.063114 | 0.063114 | 0.063114 | 0.0 | 3.29 Comm | 0.042845 | 0.042845 | 0.042845 | 0.0 | 2.24 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.02 Modify | 0.0010915 | 0.0010915 | 0.0010915 | 0.0 | 0.06 Other | | 0.1216 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36010 ave 36010 max 36010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36010 Ave neighs/atom = 310.431 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 : 809209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809209 -380.63407 -380.63407 -319.87891 -400.80332 123.95601 -682.78941 -380.63407 0 809300 -380.63531 -380.63531 -8.6236073 -7.3571744 -51.942816 33.429169 -380.63531 0 809400 -380.63536 -380.63536 3.9398462 -2.2240042 4.7109018 9.3326409 -380.63536 0 809500 -380.63537 -380.63537 0.12639798 0.58634765 0.72854831 -0.93570202 -380.63537 0 809600 -380.63537 -380.63537 -0.08611552 0.029093356 -0.10789629 -0.17954362 -380.63537 0 809700 -380.63537 -380.63537 -0.15850145 -0.29880314 -0.04507486 -0.13162635 -380.63537 0 809800 -380.63537 -380.63537 -0.030913925 -0.0047339548 -0.052153856 -0.035853963 -380.63537 0 809900 -380.63537 -380.63537 -0.00073811157 -0.00080113107 -0.00055695773 -0.00085624591 -380.63537 0 810000 -380.63537 -380.63537 5.3555195e-07 4.4058045e-07 5.5437645e-07 6.1169894e-07 -380.63537 0 810100 -380.63537 -380.63537 -5.7076307e-09 2.2180974e-09 1.049905e-08 -2.984004e-08 -380.63537 0 810200 -380.63537 -380.63537 -8.5702852e-09 -8.1715788e-09 -1.1759485e-08 -5.7797914e-09 -380.63537 0 810205 -380.63537 -380.63537 3.5607913e-09 -6.3164325e-09 1.0511066e-08 6.4877407e-09 -380.63537 0 Loop time of 1.83476 on 1 procs for 996 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.634072423 -380.635367354 -380.635367354 Force two-norm initial, final = 0.70783 1.22768e-11 Force max component initial, final = 0.596213 9.1743e-12 Final line search alpha, max atom move = 1 9.1743e-12 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5449 | 1.5449 | 1.5449 | 0.0 | 84.20 Neigh | 0.13132 | 0.13132 | 0.13132 | 0.0 | 7.16 Comm | 0.044667 | 0.044667 | 0.044667 | 0.0 | 2.43 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.01 Modify | 0.0010383 | 0.0010383 | 0.0010383 | 0.0 | 0.06 Other | | 0.1125 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36066 ave 36066 max 36066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36066 Ave neighs/atom = 310.914 Neighbor list builds = 180 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 810205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810205 -380.70334 -380.70334 -315.55897 -601.62113 161.44714 -506.50291 -380.70334 0 810300 -380.70407 -380.70407 -2.2076831 -0.82458079 6.1038489 -11.902317 -380.70407 0 810400 -380.70409 -380.70409 -0.029822833 -2.1406616 -0.047165363 2.0983585 -380.70409 0 810500 -380.70409 -380.70409 -0.26293437 0.14104526 -0.65472219 -0.27512617 -380.70409 0 810600 -380.70409 -380.70409 -0.0029118466 -0.0027219055 0.00094427845 -0.0069579129 -380.70409 0 810700 -380.70409 -380.70409 0.00019623185 0.00032349657 0.0002150341 5.0164873e-05 -380.70409 0 810800 -380.70409 -380.70409 -3.7395518e-07 -6.7719352e-07 -1.1022261e-06 6.5755409e-07 -380.70409 0 810900 -380.70409 -380.70409 -2.8148557e-08 -3.0143481e-08 -3.4366522e-08 -1.9935667e-08 -380.70409 0 810917 -380.70409 -380.70409 -5.7903233e-08 -5.6125949e-09 -1.0503315e-07 -6.3063952e-08 -380.70409 0 Loop time of 1.3351 on 1 procs for 712 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.703336119 -380.704086313 -380.704086313 Force two-norm initial, final = 0.704764 1.12688e-10 Force max component initial, final = 0.525223 9.165e-11 Final line search alpha, max atom move = 1 9.165e-11 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1549 | 1.1549 | 1.1549 | 0.0 | 86.51 Neigh | 0.062999 | 0.062999 | 0.062999 | 0.0 | 4.72 Comm | 0.031093 | 0.031093 | 0.031093 | 0.0 | 2.33 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.06 Other | | 0.08517 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 810917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810917 -380.7445 -380.7445 -248.02986 -668.7847 237.40787 -312.71274 -380.7445 0 811000 -380.74489 -380.74489 -3.9707704 4.3534459 -4.4552362 -11.810521 -380.74489 0 811100 -380.74489 -380.74489 -0.32490433 1.9435787 0.13760986 -3.0559015 -380.74489 0 811200 -380.74489 -380.74489 -0.61833527 -1.3097663 1.6040864 -2.1493259 -380.74489 0 811300 -380.74489 -380.74489 -0.036064892 0.19957742 -0.089122085 -0.21865001 -380.74489 0 811400 -380.74489 -380.74489 -0.00040350562 0.049049226 -0.073618814 0.023359072 -380.74489 0 811500 -380.74489 -380.74489 0.0060668993 0.0031986252 0.0087237947 0.006278278 -380.74489 0 811600 -380.74489 -380.74489 -6.994435e-05 0.00032897279 -8.8059518e-05 -0.00045074632 -380.74489 0 811700 -380.74489 -380.74489 -7.9487616e-07 -1.6631733e-05 -1.0617479e-05 2.4864583e-05 -380.74489 0 811800 -380.74489 -380.74489 -7.635002e-08 -1.1496293e-08 -1.5181674e-07 -6.5737026e-08 -380.74489 0 811858 -380.74489 -380.74489 3.2243386e-08 5.80588e-08 9.6728774e-09 2.899848e-08 -380.74489 0 Loop time of 1.67641 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 = -380.744499563 -380.744893991 -380.744893991 Force two-norm initial, final = 0.678293 5.82567e-11 Force max component initial, final = 0.583731 5.06862e-11 Final line search alpha, max atom move = 1 5.06862e-11 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4974 | 1.4974 | 1.4974 | 0.0 | 89.32 Neigh | 0.028648 | 0.028648 | 0.028648 | 0.0 | 1.71 Comm | 0.037261 | 0.037261 | 0.037261 | 0.0 | 2.22 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.0011041 | 0.0011041 | 0.0011041 | 0.0 | 0.07 Other | | 0.1118 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 42 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 811858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811858 -380.75918 -380.75918 -116.88145 -572.32222 331.26788 -109.58999 -380.75918 0 811900 -380.75936 -380.75936 3.6770782 0.76529128 8.7300186 1.5359248 -380.75936 0 812000 -380.75937 -380.75937 7.0035215 6.0074043 9.8050796 5.1980806 -380.75937 0 812100 -380.75937 -380.75937 1.4453706 1.6973332 3.2095418 -0.57076317 -380.75937 0 812200 -380.75937 -380.75937 0.049422079 -0.010924 -0.29328984 0.45248008 -380.75937 0 812300 -380.75937 -380.75937 0.021812968 -0.075723099 0.13494177 0.0062202322 -380.75937 0 812400 -380.75937 -380.75937 0.0016480874 -0.004589513 0.0045993091 0.0049344662 -380.75937 0 812500 -380.75937 -380.75937 -3.1749435e-05 -4.2136087e-05 -2.4005753e-05 -2.9106465e-05 -380.75937 0 812600 -380.75937 -380.75937 -3.076787e-06 -3.0044506e-06 -2.8049927e-06 -3.4209176e-06 -380.75937 0 812643 -380.75937 -380.75937 3.2561693e-09 -3.964845e-09 3.675066e-09 1.0058287e-08 -380.75937 0 Loop time of 1.38602 on 1 procs for 785 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 = -380.75917537 -380.759368193 -380.759368193 Force two-norm initial, final = 0.585257 1.80086e-11 Force max component initial, final = 0.499448 8.77702e-12 Final line search alpha, max atom move = 1 8.77702e-12 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2626 | 1.2626 | 1.2626 | 0.0 | 91.10 Neigh | 0.0052729 | 0.0052729 | 0.0052729 | 0.0 | 0.38 Comm | 0.028841 | 0.028841 | 0.028841 | 0.0 | 2.08 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.0008204 | 0.0008204 | 0.0008204 | 0.0 | 0.06 Other | | 0.08826 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 812643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812643 -380.7486 -380.7486 53.285761 -348.9116 424.67667 84.092207 -380.7486 0 812700 -380.74873 -380.74873 -7.4077232 -7.2187774 -5.3728143 -9.631578 -380.74873 0 812800 -380.74874 -380.74874 -0.84174469 -3.6353438 -1.3150833 2.425193 -380.74874 0 812900 -380.74874 -380.74874 -0.53463831 -1.3875044 -1.5402154 1.3238049 -380.74874 0 813000 -380.74874 -380.74874 0.75389679 1.2146026 0.21934091 0.82774685 -380.74874 0 813100 -380.74874 -380.74874 -0.011422473 0.01707209 -0.02127038 -0.030069128 -380.74874 0 813200 -380.74874 -380.74874 -0.0070182452 -0.0054268764 -0.010904228 -0.0047236312 -380.74874 0 813300 -380.74874 -380.74874 -2.5385249e-05 4.6686709e-05 -0.00015966445 3.682199e-05 -380.74874 0 813400 -380.74874 -380.74874 8.8076035e-09 -3.2017947e-06 2.3643579e-06 8.6385963e-07 -380.74874 0 813463 -380.74874 -380.74874 -1.0502475e-08 -3.441877e-09 -1.7972435e-08 -1.0093113e-08 -380.74874 0 Loop time of 1.59707 on 1 procs for 820 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 = -380.748603192 -380.748737309 -380.748737309 Force two-norm initial, final = 0.485409 2.13323e-11 Force max component initial, final = 0.370571 1.56785e-11 Final line search alpha, max atom move = 1 1.56785e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4448 | 1.4448 | 1.4448 | 0.0 | 90.47 Neigh | 0.0095253 | 0.0095253 | 0.0095253 | 0.0 | 0.60 Comm | 0.030942 | 0.030942 | 0.030942 | 0.0 | 1.94 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00088692 | 0.00088692 | 0.00088692 | 0.0 | 0.06 Other | | 0.1107 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 813463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813463 -380.7145 -380.7145 217.35912 -99.04635 494.40151 256.7222 -380.7145 0 813500 -380.71471 -380.71471 -0.12900215 -0.90993662 1.5983176 -1.0753874 -380.71471 0 813600 -380.71471 -380.71471 2.6847766 2.2099441 2.9318941 2.9124916 -380.71471 0 813700 -380.71471 -380.71471 3.2048824 3.4788355 3.0976031 3.0382086 -380.71471 0 813800 -380.71472 -380.71472 1.6805964 1.1556415 1.7172502 2.1688976 -380.71472 0 813900 -380.71472 -380.71472 -0.40707151 -0.84859785 -1.4497598 1.0771432 -380.71472 0 814000 -380.71472 -380.71472 -0.041958425 -0.089843453 0.07073604 -0.10676786 -380.71472 0 814100 -380.71472 -380.71472 -0.034196774 -0.05672185 -0.064349501 0.018481028 -380.71472 0 814200 -380.71472 -380.71472 0.00072611883 -0.001381848 -0.00069541778 0.0042556223 -380.71472 0 814300 -380.71472 -380.71472 -2.3116677e-06 3.7474164e-06 -1.2041735e-05 1.3593154e-06 -380.71472 0 814400 -380.71472 -380.71472 1.6812626e-08 8.4695168e-07 -1.1143228e-07 -6.8508152e-07 -380.71472 0 814500 -380.71472 -380.71472 -5.843982e-09 8.435165e-08 -1.4098927e-07 3.910567e-08 -380.71472 0 814506 -380.71472 -380.71472 -1.0117124e-09 -6.5483924e-09 3.2624113e-09 2.50844e-10 -380.71472 0 Loop time of 1.83605 on 1 procs for 1043 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.714495659 -380.714718164 -380.714718164 Force two-norm initial, final = 0.494999 1.78468e-11 Force max component initial, final = 0.431429 5.71627e-12 Final line search alpha, max atom move = 1 5.71627e-12 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6504 | 1.6504 | 1.6504 | 0.0 | 89.89 Neigh | 0.022358 | 0.022358 | 0.022358 | 0.0 | 1.22 Comm | 0.041253 | 0.041253 | 0.041253 | 0.0 | 2.25 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.01 Modify | 0.0011978 | 0.0011978 | 0.0011978 | 0.0 | 0.07 Other | | 0.1206 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 814506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814506 -380.66119 -380.66119 344.36366 86.772385 520.21373 426.10487 -380.66119 0 814600 -380.66173 -380.66173 -0.013949239 -2.0771108 -4.4847216 6.5199847 -380.66173 0 814700 -380.66173 -380.66173 1.363819 0.55095226 2.0711054 1.4693994 -380.66173 0 814800 -380.66173 -380.66173 -0.13507612 0.071471639 -1.0239618 0.54726176 -380.66173 0 814900 -380.66173 -380.66173 0.2722912 0.030148056 0.62115112 0.16557442 -380.66173 0 815000 -380.66173 -380.66173 0.14426528 0.096972993 0.21285283 0.12297001 -380.66173 0 815100 -380.66173 -380.66173 0.023595124 0.09336723 0.022538537 -0.045120394 -380.66173 0 815200 -380.66173 -380.66173 0.032813456 0.010953378 0.04455983 0.042927159 -380.66173 0 815300 -380.66173 -380.66173 0.0012711263 0.0015570711 0.00080857581 0.0014477319 -380.66173 0 815400 -380.66173 -380.66173 -3.5689609e-05 -3.2586528e-05 -3.2660552e-05 -4.1821746e-05 -380.66173 0 815500 -380.66173 -380.66173 1.3218935e-06 1.7510954e-06 7.5323822e-07 1.461347e-06 -380.66173 0 815600 -380.66173 -380.66173 2.3614085e-09 -8.746187e-10 1.0352278e-08 -2.3934342e-09 -380.66173 0 815659 -380.66173 -380.66173 1.521308e-09 2.9888552e-09 3.2192998e-09 -1.644231e-09 -380.66173 0 Loop time of 2.06186 on 1 procs for 1153 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.661192241 -380.661728342 -380.661728342 Force two-norm initial, final = 0.595608 4.75912e-12 Force max component initial, final = 0.454022 2.80975e-12 Final line search alpha, max atom move = 1 2.80975e-12 Iterations, force evaluations = 1153 2306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8451 | 1.8451 | 1.8451 | 0.0 | 89.49 Neigh | 0.031633 | 0.031633 | 0.031633 | 0.0 | 1.53 Comm | 0.045804 | 0.045804 | 0.045804 | 0.0 | 2.22 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.0012133 | 0.0012133 | 0.0012133 | 0.0 | 0.06 Other | | 0.1379 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 815659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815659 -380.59718 -380.59718 385.52979 96.499818 485.67952 574.41004 -380.59718 0 815700 -380.59818 -380.59818 13.24643 2.357951 13.303508 24.077832 -380.59818 0 815800 -380.59826 -380.59826 8.4895043 -5.783979 4.9895301 26.262962 -380.59826 0 815900 -380.59832 -380.59832 -0.071508825 0.74627002 -0.35100311 -0.60979339 -380.59832 0 816000 -380.59832 -380.59832 -0.92543854 -0.93986312 -0.99846382 -0.83798867 -380.59832 0 816100 -380.59832 -380.59832 -0.26265172 -0.48396316 -0.15819398 -0.14579801 -380.59832 0 816200 -380.59832 -380.59832 -0.046144418 -0.034445176 -0.15098846 0.047000377 -380.59832 0 816300 -380.59832 -380.59832 -0.067154383 -0.090170662 -0.093947942 -0.017344545 -380.59832 0 816400 -380.59832 -380.59832 -0.016739992 -0.015415435 -0.014735674 -0.020068868 -380.59832 0 816500 -380.59832 -380.59832 -3.5312583e-07 -3.6920142e-06 4.94675e-06 -2.3141133e-06 -380.59832 0 816600 -380.59832 -380.59832 -6.3874169e-10 -2.9369181e-09 1.2294172e-09 -2.0872413e-10 -380.59832 0 816631 -380.59832 -380.59832 -8.3271963e-09 -4.6084809e-10 -1.1262979e-08 -1.3257762e-08 -380.59832 0 Loop time of 1.82514 on 1 procs for 972 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.597179492 -380.598316718 -380.598316718 Force two-norm initial, final = 0.670358 1.60881e-11 Force max component initial, final = 0.501442 1.15744e-11 Final line search alpha, max atom move = 1 1.15744e-11 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5484 | 1.5484 | 1.5484 | 0.0 | 84.84 Neigh | 0.11717 | 0.11717 | 0.11717 | 0.0 | 6.42 Comm | 0.044312 | 0.044312 | 0.044312 | 0.0 | 2.43 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.0010736 | 0.0010736 | 0.0010736 | 0.0 | 0.06 Other | | 0.114 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36050 ave 36050 max 36050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36050 Ave neighs/atom = 310.776 Neighbor list builds = 162 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 816631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816631 -380.53129 -380.53129 250.93566 -206.62783 387.14311 572.29169 -380.53129 0 816700 -380.53253 -380.53253 -5.0277834 -5.6933629 1.5423291 -10.932316 -380.53253 0 816800 -380.53255 -380.53255 0.12103426 0.28569344 0.31490386 -0.23749451 -380.53255 0 816900 -380.53255 -380.53255 0.21724288 0.14392132 0.071175711 0.43663163 -380.53255 0 817000 -380.53255 -380.53255 -0.041430139 0.43177911 -0.17176621 -0.38430331 -380.53255 0 817100 -380.53255 -380.53255 -0.045424047 -0.079848471 -0.10096867 0.044545005 -380.53255 0 817200 -380.53255 -380.53255 -0.01114136 -0.053174404 0.041098721 -0.021348395 -380.53255 0 817242 -380.53255 -380.53255 -0.010315271 -0.021383696 -0.030945214 0.021383098 -380.53255 0 Loop time of 1.1378 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 = -380.531285934 -380.532550672 -380.532550672 Force two-norm initial, final = 0.639023 3.86682e-05 Force max component initial, final = 0.49973 2.70228e-05 Final line search alpha, max atom move = 1 2.70228e-05 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96844 | 0.96844 | 0.96844 | 0.0 | 85.11 Neigh | 0.069631 | 0.069631 | 0.069631 | 0.0 | 6.12 Comm | 0.027076 | 0.027076 | 0.027076 | 0.0 | 2.38 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.06 Other | | 0.07188 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36038 ave 36038 max 36038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36038 Ave neighs/atom = 310.672 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 : 817242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817242 -380.46834 -380.46834 82.500265 -498.83892 278.60591 467.7338 -380.46834 0 817300 -380.46924 -380.46924 14.451704 -1.640084 24.716562 20.278633 -380.46924 0 817400 -380.46927 -380.46927 -1.6425936 -0.52829883 -1.1942685 -3.2052134 -380.46927 0 817500 -380.46927 -380.46927 -0.94477206 -0.0061929144 -1.3405955 -1.4875278 -380.46927 0 817600 -380.46927 -380.46927 0.016539554 -0.11542205 0.073982765 0.091057949 -380.46927 0 817700 -380.46927 -380.46927 -0.025983118 -0.20971947 0.073021427 0.05874869 -380.46927 0 817800 -380.46927 -380.46927 0.021031498 0.0096410461 0.027916874 0.025536573 -380.46927 0 817900 -380.46927 -380.46927 2.1307341e-06 5.9633322e-05 -6.2341364e-05 9.1002443e-06 -380.46927 0 817939 -380.46927 -380.46927 3.9333829e-06 1.3249799e-05 -2.9969208e-06 1.5472707e-06 -380.46927 0 Loop time of 1.23188 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 = -380.468339129 -380.46926968 -380.46926968 Force two-norm initial, final = 0.650546 2.12634e-08 Force max component initial, final = 0.435674 1.15771e-08 Final line search alpha, max atom move = 1 1.15771e-08 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0935 | 1.0935 | 1.0935 | 0.0 | 88.77 Neigh | 0.028934 | 0.028934 | 0.028934 | 0.0 | 2.35 Comm | 0.028012 | 0.028012 | 0.028012 | 0.0 | 2.27 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.06 Other | | 0.08054 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36002 ave 36002 max 36002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36002 Ave neighs/atom = 310.362 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 817939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817939 -380.41571 -380.41571 22.865959 -477.74013 183.85342 362.48459 -380.41571 0 818000 -380.41627 -380.41627 10.235592 12.57316 10.180564 7.9530523 -380.41627 0 818100 -380.41629 -380.41629 -0.70398305 -0.88094898 -0.64009426 -0.5909059 -380.41629 0 818200 -380.41629 -380.41629 -0.080603071 -0.074427026 -0.090764941 -0.076617245 -380.41629 0 818300 -380.41629 -380.41629 1.0609881e-06 -0.00033613649 -0.00038787602 0.00072719547 -380.41629 0 818400 -380.41629 -380.41629 -9.2919646e-08 5.1092167e-06 -5.3010697e-06 -8.6905956e-08 -380.41629 0 818479 -380.41629 -380.41629 -1.146271e-08 -1.4430442e-08 -2.4267042e-08 4.3093556e-09 -380.41629 0 Loop time of 0.98387 on 1 procs for 540 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.415707518 -380.416288089 -380.416288089 Force two-norm initial, final = 0.551491 3.04266e-11 Force max component initial, final = 0.417283 2.11946e-11 Final line search alpha, max atom move = 1 2.11946e-11 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84371 | 0.84371 | 0.84371 | 0.0 | 85.75 Neigh | 0.053774 | 0.053774 | 0.053774 | 0.0 | 5.47 Comm | 0.023453 | 0.023453 | 0.023453 | 0.0 | 2.38 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.06 Other | | 0.06226 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35962 ave 35962 max 35962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35962 Ave neighs/atom = 310.017 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 : 818479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818479 -380.38283 -380.38283 9.5539764 -286.28644 84.8006 230.14777 -380.38283 0 818500 -380.38302 -380.38302 43.19715 34.102736 62.519995 32.968719 -380.38302 0 818600 -380.38305 -380.38305 1.2753872 -4.0988374 1.1948373 6.7301617 -380.38305 0 818700 -380.38305 -380.38305 1.0227937 -0.6990263 6.4053045 -2.6378972 -380.38305 0 818800 -380.38305 -380.38305 0.18483582 -0.30993494 0.66681018 0.1976322 -380.38305 0 818900 -380.38305 -380.38305 -0.0030907176 -0.061780707 -0.0071464251 0.059654979 -380.38305 0 819000 -380.38305 -380.38305 -0.0021726906 -0.0020872652 -0.0034457391 -0.00098506758 -380.38305 0 819100 -380.38305 -380.38305 -7.4139942e-06 -0.00079935346 0.0010359283 -0.00025881677 -380.38305 0 819200 -380.38305 -380.38305 -5.194356e-08 1.265734e-07 1.4609761e-06 -1.7433802e-06 -380.38305 0 819300 -380.38305 -380.38305 -2.2421962e-07 -2.0114097e-07 -1.7867237e-07 -2.9284553e-07 -380.38305 0 819351 -380.38305 -380.38305 -3.0617437e-09 8.4344845e-10 -2.6822535e-09 -7.3464261e-09 -380.38305 0 Loop time of 1.53539 on 1 procs for 872 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.382828425 -380.383053616 -380.383053616 Force two-norm initial, final = 0.331348 1.01499e-11 Force max component initial, final = 0.25007 6.41626e-12 Final line search alpha, max atom move = 1 6.41626e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3644 | 1.3644 | 1.3644 | 0.0 | 88.87 Neigh | 0.032661 | 0.032661 | 0.032661 | 0.0 | 2.13 Comm | 0.034302 | 0.034302 | 0.034302 | 0.0 | 2.23 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Modify | 0.00090313 | 0.00090313 | 0.00090313 | 0.0 | 0.06 Other | | 0.1029 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 Neighbor list builds = 46 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 : 819351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819351 -380.37558 -380.37558 -8.0305704 -50.760652 -23.58957 50.258511 -380.37558 0 819400 -380.37561 -380.37561 7.0799769 -3.9037513 20.741758 4.4019236 -380.37561 0 819500 -380.37561 -380.37561 0.85861974 1.5824609 0.36385126 0.62954706 -380.37561 0 819600 -380.37561 -380.37561 0.67329033 0.87149568 0.70680769 0.44156762 -380.37561 0 819700 -380.37561 -380.37561 1.437454 1.5109967 0.43883044 2.362535 -380.37561 0 819800 -380.37561 -380.37561 0.33086982 -0.020206856 0.55103206 0.46178425 -380.37561 0 819900 -380.37561 -380.37561 -0.00056460925 -0.0006818209 -0.00039569388 -0.00061631297 -380.37561 0 820000 -380.37561 -380.37561 -1.5503301e-05 -6.2661818e-05 0.00015142418 -0.00013527227 -380.37561 0 820100 -380.37561 -380.37561 1.0308693e-08 -3.999624e-08 5.6259665e-08 1.4662653e-08 -380.37561 0 820154 -380.37561 -380.37561 5.9443782e-09 2.1270728e-09 8.057874e-09 7.6481877e-09 -380.37561 0 Loop time of 1.38905 on 1 procs for 803 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.375580003 -380.375612108 -380.375612108 Force two-norm initial, final = 0.0672041 1.23437e-11 Force max component initial, final = 0.0443405 7.03879e-12 Final line search alpha, max atom move = 1 7.03879e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2534 | 1.2534 | 1.2534 | 0.0 | 90.23 Neigh | 0.010583 | 0.010583 | 0.010583 | 0.0 | 0.76 Comm | 0.030666 | 0.030666 | 0.030666 | 0.0 | 2.21 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.06 Other | | 0.0934 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 820154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820154 -380.39424 -380.39424 -42.80239 177.11303 -136.08501 -169.43518 -380.39424 0 820200 -380.39442 -380.39442 12.837994 -6.4976954 20.103293 24.908386 -380.39442 0 820300 -380.39443 -380.39443 0.42409436 -6.1093555 2.8240138 4.5576249 -380.39443 0 820400 -380.39443 -380.39443 3.4875563 4.7425004 1.1973352 4.5228332 -380.39443 0 820500 -380.39443 -380.39443 0.071584252 0.16814314 0.024699988 0.021909624 -380.39443 0 820600 -380.39443 -380.39443 3.0198641e-05 3.7889097e-05 4.0173039e-05 1.2533787e-05 -380.39443 0 820700 -380.39443 -380.39443 5.2366141e-06 1.9772665e-05 -1.7253111e-05 1.3190289e-05 -380.39443 0 820800 -380.39443 -380.39443 1.3236053e-06 1.3541533e-06 9.9316382e-07 1.6234988e-06 -380.39443 0 820869 -380.39443 -380.39443 -7.7476943e-09 -6.8946853e-09 -2.415784e-08 7.809443e-09 -380.39443 0 Loop time of 1.27353 on 1 procs for 715 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.394242102 -380.394434459 -380.394434459 Force two-norm initial, final = 0.248197 2.45171e-11 Force max component initial, final = 0.154712 2.11027e-11 Final line search alpha, max atom move = 1 2.11027e-11 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1279 | 1.1279 | 1.1279 | 0.0 | 88.57 Neigh | 0.03104 | 0.03104 | 0.03104 | 0.0 | 2.44 Comm | 0.029482 | 0.029482 | 0.029482 | 0.0 | 2.31 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.06 Other | | 0.08416 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 820869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820869 -380.43404 -380.43404 -96.977955 345.79399 -245.17211 -391.55575 -380.43404 0 820900 -380.43463 -380.43463 -18.57753 -9.0459876 -31.288275 -15.398326 -380.43463 0 821000 -380.4347 -380.4347 -0.050262321 -0.84892663 1.7342313 -1.0360917 -380.4347 0 821100 -380.43471 -380.43471 -0.055405687 -0.022094389 -0.10000701 -0.04411566 -380.43471 0 821200 -380.43471 -380.43471 0.010123223 0.14508757 -0.05068236 -0.064035543 -380.43471 0 821300 -380.43471 -380.43471 -6.840981e-05 -3.8934488e-05 -0.00033207163 0.00016577669 -380.43471 0 821400 -380.43471 -380.43471 -2.9846183e-05 -1.6732202e-05 6.4608625e-06 -7.9267209e-05 -380.43471 0 821500 -380.43471 -380.43471 1.3717374e-08 3.3264818e-08 3.3596212e-09 4.5276821e-09 -380.43471 0 821529 -380.43471 -380.43471 4.3943982e-09 5.347743e-09 3.3700011e-09 4.4654505e-09 -380.43471 0 Loop time of 1.18277 on 1 procs for 660 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.434037269 -380.434705613 -380.434705613 Force two-norm initial, final = 0.509321 8.27349e-12 Force max component initial, final = 0.342014 4.66954e-12 Final line search alpha, max atom move = 1 4.66954e-12 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0465 | 1.0465 | 1.0465 | 0.0 | 88.48 Neigh | 0.029773 | 0.029773 | 0.029773 | 0.0 | 2.52 Comm | 0.027114 | 0.027114 | 0.027114 | 0.0 | 2.29 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.06 Other | | 0.0786 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 821529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821529 -380.48778 -380.48778 -210.33282 314.3993 -355.28454 -590.11322 -380.48778 0 821600 -380.48899 -380.48899 30.651523 38.857894 23.965347 29.131328 -380.48899 0 821700 -380.48904 -380.48904 0.24888903 -0.92210943 -4.0843888 5.7531654 -380.48904 0 821800 -380.48904 -380.48904 -4.3350038 -4.2450003 -6.9232571 -1.8367542 -380.48904 0 821900 -380.48904 -380.48904 0.36161827 0.52074858 0.16749731 0.39660892 -380.48904 0 822000 -380.48904 -380.48904 0.0034049638 -0.030320815 0.027608173 0.012927533 -380.48904 0 822100 -380.48904 -380.48904 4.052129e-05 0.000243298 -0.00012548798 3.7538491e-06 -380.48904 0 822191 -380.48904 -380.48904 -2.0813648e-05 4.1043245e-05 1.6520347e-06 -0.00010513622 -380.48904 0 Loop time of 1.16981 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 = -380.487776874 -380.489042164 -380.489042164 Force two-norm initial, final = 0.669476 1.01209e-07 Force max component initial, final = 0.515399 9.18356e-08 Final line search alpha, max atom move = 1 9.18356e-08 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0031 | 1.0031 | 1.0031 | 0.0 | 85.75 Neigh | 0.063215 | 0.063215 | 0.063215 | 0.0 | 5.40 Comm | 0.027842 | 0.027842 | 0.027842 | 0.0 | 2.38 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.06 Other | | 0.07483 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 Neighbor list builds = 92 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 822191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822191 -380.54992 -380.54992 -387.59333 38.889762 -476.1517 -725.51804 -380.54992 0 822200 -380.55103 -380.55103 80.952464 124.94572 21.999278 95.912397 -380.55103 0 822300 -380.55159 -380.55159 -5.1415725 -7.0176364 -3.9281026 -4.4789783 -380.55159 0 822400 -380.55159 -380.55159 0.18714226 0.24774529 0.046603407 0.26707808 -380.55159 0 822500 -380.55159 -380.55159 -0.0007837909 0.0016952203 -0.0037781852 -0.00026840779 -380.55159 0 822600 -380.55159 -380.55159 3.5144371e-06 0.00034264069 0.00032110378 -0.00065320115 -380.55159 0 822700 -380.55159 -380.55159 -3.714387e-08 -3.9654981e-08 -3.681301e-08 -3.4963618e-08 -380.55159 0 822792 -380.55159 -380.55159 -3.7967702e-10 -7.777165e-10 -1.4054797e-09 1.0441652e-09 -380.55159 0 Loop time of 1.02767 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 = -380.549923846 -380.551588031 -380.551588031 Force two-norm initial, final = 0.769304 2.16506e-12 Force max component initial, final = 0.633551 1.22716e-12 Final line search alpha, max atom move = 1 1.22716e-12 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88737 | 0.88737 | 0.88737 | 0.0 | 86.35 Neigh | 0.049864 | 0.049864 | 0.049864 | 0.0 | 4.85 Comm | 0.025321 | 0.025321 | 0.025321 | 0.0 | 2.46 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.01 Modify | 0.00063229 | 0.00063229 | 0.00063229 | 0.0 | 0.06 Other | | 0.06435 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 822792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822792 -380.61371 -380.61371 -430.92936 -74.487565 -566.79867 -651.50184 -380.61371 0 822800 -380.61449 -380.61449 41.00884 76.110421 -6.0847737 53.000874 -380.61449 0 822900 -380.61484 -380.61484 19.885165 23.150575 29.705623 6.7992968 -380.61484 0 823000 -380.61485 -380.61485 -1.1716133 0.7273403 -0.12575415 -4.116426 -380.61485 0 823100 -380.61485 -380.61485 -0.61359847 1.887767 0.18988814 -3.9184505 -380.61485 0 823200 -380.61485 -380.61485 0.8130042 0.79963108 0.68775324 0.95162826 -380.61485 0 823300 -380.61485 -380.61485 0.068086843 0.080892954 0.11425094 0.0091166299 -380.61485 0 823400 -380.61485 -380.61485 0.045652632 0.077228207 0.031210115 0.028519574 -380.61485 0 823427 -380.61485 -380.61485 -0.087661732 -0.11806546 -0.067301134 -0.077618604 -380.61485 0 Loop time of 1.12376 on 1 procs for 635 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.613706939 -380.614851264 -380.614851264 Force two-norm initial, final = 0.764434 0.000139274 Force max component initial, final = 0.568762 0.000103031 Final line search alpha, max atom move = 1 0.000103031 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92037 | 0.92037 | 0.92037 | 0.0 | 81.90 Neigh | 0.10592 | 0.10592 | 0.10592 | 0.0 | 9.43 Comm | 0.029253 | 0.029253 | 0.029253 | 0.0 | 2.60 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.06 Other | | 0.06741 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 Neighbor list builds = 154 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 823427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823427 -380.66568 -380.66568 -309.47669 90.398966 -589.97147 -428.85757 -380.66568 0 823500 -380.66613 -380.66613 -3.4176312 -28.287082 3.2214493 14.812739 -380.66613 0 823600 -380.66615 -380.66615 -0.2170362 -0.25507808 -0.28165349 -0.11437703 -380.66615 0 823700 -380.66615 -380.66615 0.12874081 0.093482814 0.4903902 -0.19765058 -380.66615 0 823800 -380.66615 -380.66615 1.4250483e-05 -1.2584635e-05 -6.024899e-05 0.00011558507 -380.66615 0 823900 -380.66615 -380.66615 3.4613349e-06 8.7929843e-06 1.4288212e-05 -1.2697192e-05 -380.66615 0 824000 -380.66615 -380.66615 -2.2283465e-08 -3.833858e-08 -6.4388977e-09 -2.2072918e-08 -380.66615 0 824028 -380.66615 -380.66615 -2.2939329e-09 -1.1746476e-08 4.1030585e-09 7.6161831e-10 -380.66615 0 Loop time of 1.01736 on 1 procs for 601 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.665676685 -380.666145904 -380.666145904 Force two-norm initial, final = 0.644392 1.57429e-11 Force max component initial, final = 0.514904 1.02477e-11 Final line search alpha, max atom move = 1 1.02477e-11 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88175 | 0.88175 | 0.88175 | 0.0 | 86.67 Neigh | 0.044373 | 0.044373 | 0.044373 | 0.0 | 4.36 Comm | 0.024365 | 0.024365 | 0.024365 | 0.0 | 2.39 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.01 Modify | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.06 Other | | 0.06608 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 Neighbor list builds = 64 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 824028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824028 -380.69477 -380.69477 -145.71171 326.89784 -557.32884 -206.70413 -380.69477 0 824100 -380.69499 -380.69499 -2.4300367 -1.8474819 -5.0214918 -0.42113651 -380.69499 0 824200 -380.69499 -380.69499 -0.27973984 -0.1469799 -1.0386633 0.34642369 -380.69499 0 824300 -380.69499 -380.69499 0.13066958 0.13083291 0.046772404 0.21440344 -380.69499 0 824400 -380.69499 -380.69499 4.2459639e-05 0.0035871683 0.0065318355 -0.0099916249 -380.69499 0 824500 -380.69499 -380.69499 -1.0215869e-05 1.0296123e-05 2.6067212e-05 -6.7010941e-05 -380.69499 0 824600 -380.69499 -380.69499 1.0639193e-08 -4.6937095e-08 -1.67792e-07 2.4664667e-07 -380.69499 0 824687 -380.69499 -380.69499 -7.6080023e-10 -3.2802689e-09 -2.2598114e-09 3.2576796e-09 -380.69499 0 Loop time of 1.05352 on 1 procs for 659 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 = -380.6947651 -380.694994923 -380.694994923 Force two-norm initial, final = 0.592627 5.39633e-12 Force max component initial, final = 0.486322 2.86115e-12 Final line search alpha, max atom move = 1 2.86115e-12 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94132 | 0.94132 | 0.94132 | 0.0 | 89.35 Neigh | 0.018515 | 0.018515 | 0.018515 | 0.0 | 1.76 Comm | 0.023879 | 0.023879 | 0.023879 | 0.0 | 2.27 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.06 Other | | 0.06904 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 824687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824687 -380.69588 -380.69588 25.627648 550.71141 -485.27106 11.442594 -380.69588 0 824700 -380.69608 -380.69608 7.2863571 17.684475 -9.4016295 13.576226 -380.69608 0 824800 -380.69608 -380.69608 -0.93915194 -1.0637147 -0.54232119 -1.2114199 -380.69608 0 824900 -380.69608 -380.69608 0.26909529 -0.60529939 1.1883613 0.22422392 -380.69608 0 825000 -380.69608 -380.69608 0.13936286 0.39103054 0.049081979 -0.022023926 -380.69608 0 825100 -380.69608 -380.69608 -0.014036319 -0.0025055297 -0.024731578 -0.014871848 -380.69608 0 825200 -380.69608 -380.69608 -0.0010732364 -0.0045954386 0.0019938943 -0.00061816493 -380.69608 0 825300 -380.69608 -380.69608 -4.091368e-05 -4.6508578e-06 -0.00014774932 2.9659142e-05 -380.69608 0 825400 -380.69608 -380.69608 1.4712235e-06 2.0573847e-06 2.1984248e-06 1.5786101e-07 -380.69608 0 825500 -380.69608 -380.69608 6.1359288e-09 -5.5912996e-09 2.4247072e-08 -2.4798634e-10 -380.69608 0 825600 -380.69608 -380.69608 3.2776128e-09 2.6300488e-09 4.1594866e-09 3.043303e-09 -380.69608 0 825637 -380.69608 -380.69608 -2.0189723e-10 -4.5708855e-09 3.3246997e-09 6.4049413e-10 -380.69608 0 Loop time of 1.60135 on 1 procs for 950 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.695879466 -380.696083874 -380.696083874 Force two-norm initial, final = 0.640651 5.08014e-12 Force max component initial, final = 0.480504 3.98659e-12 Final line search alpha, max atom move = 1 3.98659e-12 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4465 | 1.4465 | 1.4465 | 0.0 | 90.33 Neigh | 0.012269 | 0.012269 | 0.012269 | 0.0 | 0.77 Comm | 0.03495 | 0.03495 | 0.03495 | 0.0 | 2.18 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.01 Modify | 0.0009346 | 0.0009346 | 0.0009346 | 0.0 | 0.06 Other | | 0.1065 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 825637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825637 -380.66718 -380.66718 173.13712 690.97472 -395.20371 223.64035 -380.66718 0 825700 -380.66749 -380.66749 8.6524494 8.2880392 23.793024 -6.1237145 -380.66749 0 825800 -380.66749 -380.66749 -1.5916348 -4.9431985 0.28632177 -0.11802769 -380.66749 0 825900 -380.6675 -380.6675 -0.6074137 -0.39728892 -0.75915708 -0.66579511 -380.6675 0 826000 -380.6675 -380.6675 0.0034220254 -0.022124251 0.045428961 -0.013038634 -380.6675 0 826100 -380.6675 -380.6675 -3.5473903e-05 -4.084872e-05 -3.2240708e-05 -3.333228e-05 -380.6675 0 826200 -380.6675 -380.6675 -1.0467482e-07 1.7150908e-07 -5.160639e-07 3.0530363e-08 -380.6675 0 826248 -380.6675 -380.6675 3.6931756e-11 3.2363765e-09 -4.2370484e-10 -2.7018764e-09 -380.6675 0 Loop time of 0.995755 on 1 procs for 611 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.667180734 -380.667495608 -380.667495608 Force two-norm initial, final = 0.722092 6.62076e-12 Force max component initial, final = 0.602895 2.82288e-12 Final line search alpha, max atom move = 1 2.82288e-12 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87898 | 0.87898 | 0.87898 | 0.0 | 88.27 Neigh | 0.028657 | 0.028657 | 0.028657 | 0.0 | 2.88 Comm | 0.023026 | 0.023026 | 0.023026 | 0.0 | 2.31 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.06 Other | | 0.06435 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 826248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826248 -380.60845 -380.60845 259.39913 686.41882 -308.37518 400.15375 -380.60845 0 826300 -380.60895 -380.60895 -20.603161 -23.485816 -18.464723 -19.858943 -380.60895 0 826400 -380.60897 -380.60897 -1.2620984 -1.4258596 -0.18951089 -2.1709249 -380.60897 0 826500 -380.60897 -380.60897 -0.10757915 -0.15275771 -1.2472776 1.0772979 -380.60897 0 826600 -380.60897 -380.60897 -0.012310402 -0.027427876 0.082300259 -0.09180359 -380.60897 0 826700 -380.60897 -380.60897 0.007510617 0.0044822825 0.011787854 0.006261714 -380.60897 0 826800 -380.60897 -380.60897 0.0017209891 0.007447566 0.005063002 -0.0073476006 -380.60897 0 826876 -380.60897 -380.60897 -0.0011323171 0.0003922372 0.00040349951 -0.004192688 -380.60897 0 Loop time of 1.0568 on 1 procs for 628 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.608448543 -380.608969054 -380.608969054 Force two-norm initial, final = 0.745792 4.71769e-06 Force max component initial, final = 0.598987 3.65884e-06 Final line search alpha, max atom move = 1 3.65884e-06 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92931 | 0.92931 | 0.92931 | 0.0 | 87.94 Neigh | 0.032763 | 0.032763 | 0.032763 | 0.0 | 3.10 Comm | 0.024585 | 0.024585 | 0.024585 | 0.0 | 2.33 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.06 Other | | 0.06937 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 826876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826876 -380.52062 -380.52062 275.63023 545.52073 -241.71589 523.08586 -380.52062 0 826900 -380.52133 -380.52133 -37.102764 -48.73996 -13.164069 -49.404262 -380.52133 0 827000 -380.52143 -380.52143 9.5063722 13.880037 10.64337 3.9957092 -380.52143 0 827100 -380.52143 -380.52143 0.24597558 2.1621658 -1.1342577 -0.28998131 -380.52143 0 827200 -380.52143 -380.52143 0.50213924 1.4483639 -0.95876776 1.0168216 -380.52143 0 827300 -380.52143 -380.52143 -0.403504 -0.34884661 -0.36929597 -0.49236941 -380.52143 0 827400 -380.52143 -380.52143 0.00048958981 -0.00053477637 0.00089978439 0.0011037614 -380.52143 0 827500 -380.52143 -380.52143 -0.0013396793 -0.0013823789 -0.0011079499 -0.0015287091 -380.52143 0 827600 -380.52143 -380.52143 -7.5925421e-06 -8.0429066e-06 -7.1487477e-06 -7.585972e-06 -380.52143 0 827652 -380.52143 -380.52143 3.3910752e-08 6.4523878e-08 1.6140821e-08 2.1067556e-08 -380.52143 0 Loop time of 1.34443 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 = -380.520624949 -380.521428819 -380.521428819 Force two-norm initial, final = 0.697272 6.22505e-11 Force max component initial, final = 0.476117 5.63093e-11 Final line search alpha, max atom move = 1 5.63093e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1899 | 1.1899 | 1.1899 | 0.0 | 88.51 Neigh | 0.030712 | 0.030712 | 0.030712 | 0.0 | 2.28 Comm | 0.031282 | 0.031282 | 0.031282 | 0.0 | 2.33 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.06 Other | | 0.09152 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 827652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827652 -380.40585 -380.40585 219.95832 282.46092 -216.21002 593.62407 -380.40585 0 827700 -380.40697 -380.40697 18.122318 -31.027097 -20.794515 106.18857 -380.40697 0 827800 -380.40701 -380.40701 0.2276284 -1.863688 -0.63258627 3.1791595 -380.40701 0 827900 -380.40701 -380.40701 -0.48187784 -0.40986292 -0.85186348 -0.18390711 -380.40701 0 828000 -380.40701 -380.40701 -0.085051336 -0.045646616 -0.11547212 -0.094035273 -380.40701 0 828100 -380.40701 -380.40701 -4.4502652e-06 -6.255231e-07 -2.2621753e-06 -1.0463097e-05 -380.40701 0 828200 -380.40701 -380.40701 -8.7290225e-07 -1.2270015e-06 -4.3524176e-07 -9.5646351e-07 -380.40701 0 828290 -380.40701 -380.40701 -9.6759748e-09 -8.3871384e-09 -1.0175044e-08 -1.0465742e-08 -380.40701 0 Loop time of 1.22777 on 1 procs for 638 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.405851092 -380.407011681 -380.407011681 Force two-norm initial, final = 0.613093 1.61971e-11 Force max component initial, final = 0.518201 9.13506e-12 Final line search alpha, max atom move = 1 9.13506e-12 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0614 | 1.0614 | 1.0614 | 0.0 | 86.45 Neigh | 0.049744 | 0.049744 | 0.049744 | 0.0 | 4.05 Comm | 0.029838 | 0.029838 | 0.029838 | 0.0 | 2.43 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.0007782 | 0.0007782 | 0.0007782 | 0.0 | 0.06 Other | | 0.0858 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5914 ave 5914 max 5914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 828290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828290 -380.26721 -380.26721 128.28216 -40.751431 -205.17272 630.77065 -380.26721 0 828300 -380.26845 -380.26845 207.64555 398.46664 -1.7451476 226.21515 -380.26845 0 828400 -380.26887 -380.26887 -3.398277 -5.2260619 -4.3321302 -0.63663877 -380.26887 0 828500 -380.26887 -380.26887 0.1240111 -0.33733022 0.50288396 0.20647957 -380.26887 0 828600 -380.26887 -380.26887 0.096667414 -0.065507115 0.10868811 0.24682125 -380.26887 0 828700 -380.26887 -380.26887 -0.038133411 0.024596818 -0.06609014 -0.07290691 -380.26887 0 828800 -380.26887 -380.26887 0.0026890276 0.025623595 -0.00056553315 -0.016990979 -380.26887 0 828900 -380.26887 -380.26887 0.002546241 0.0021730996 0.0067627203 -0.0012970968 -380.26887 0 829000 -380.26887 -380.26887 -0.00095320282 -0.00098919854 -0.0010578172 -0.0008125927 -380.26887 0 829100 -380.26887 -380.26887 -8.1248276e-08 1.747973e-06 2.4917711e-06 -4.483489e-06 -380.26887 0 829200 -380.26887 -380.26887 -7.7022737e-09 -6.9724874e-09 -1.6507388e-08 3.7305431e-10 -380.26887 0 829272 -380.26887 -380.26887 1.3368079e-09 1.6585192e-09 -1.2533793e-09 3.6052839e-09 -380.26887 0 Loop time of 1.83123 on 1 procs for 982 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.267210533 -380.268874755 -380.268874755 Force two-norm initial, final = 0.594118 3.87417e-12 Force max component initial, final = 0.550722 3.14707e-12 Final line search alpha, max atom move = 1 3.14707e-12 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6105 | 1.6105 | 1.6105 | 0.0 | 87.95 Neigh | 0.046615 | 0.046615 | 0.046615 | 0.0 | 2.55 Comm | 0.043248 | 0.043248 | 0.043248 | 0.0 | 2.36 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.001178 | 0.001178 | 0.001178 | 0.0 | 0.06 Other | | 0.1294 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 829272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829272 -380.1101 -380.1101 60.618612 -310.86775 -175.34791 668.0715 -380.1101 0 829300 -380.11231 -380.11231 53.968127 58.285168 4.660264 98.958949 -380.11231 0 829400 -380.11268 -380.11268 1.7623813 0.052877925 18.133762 -12.899496 -380.11268 0 829500 -380.11268 -380.11268 3.0006641 1.6862271 3.3345529 3.9812124 -380.11268 0 829600 -380.11268 -380.11268 -0.022569588 -0.046934614 0.082489291 -0.10326344 -380.11268 0 829700 -380.11268 -380.11268 0.0012144629 0.0005950152 -0.0027555425 0.005803916 -380.11268 0 829704 -380.11268 -380.11268 0.011186834 0.011948211 0.018640623 0.0029716673 -380.11268 0 Loop time of 0.945513 on 1 procs for 432 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.110101665 -380.112683774 -380.112683774 Force two-norm initial, final = 0.680115 2.16547e-05 Force max component initial, final = 0.583372 1.628e-05 Final line search alpha, max atom move = 1 1.628e-05 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75531 | 0.75531 | 0.75531 | 0.0 | 79.88 Neigh | 0.1013 | 0.1013 | 0.1013 | 0.0 | 10.71 Comm | 0.025802 | 0.025802 | 0.025802 | 0.0 | 2.73 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.06 Other | | 0.06246 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 Neighbor list builds = 122 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 : 829704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829704 -379.9426 -379.9426 39.851365 -450.21227 -124.61345 694.37981 -379.9426 0 829800 -379.94629 -379.94629 -6.2676083 -17.829256 -40.614332 39.640763 -379.94629 0 829900 -379.94635 -379.94635 -3.3745409 -3.092245 -7.1835767 0.15219901 -379.94635 0 830000 -379.94635 -379.94635 1.8287895 2.3599509 3.0125654 0.11385205 -379.94635 0 830100 -379.94635 -379.94635 -0.68551154 -0.82318609 -0.078110498 -1.155238 -379.94635 0 830200 -379.94635 -379.94635 0.017876557 0.019628568 0.0095778229 0.024423282 -379.94635 0 830300 -379.94635 -379.94635 0.00011831944 0.00029083822 -0.00031365848 0.00037777857 -379.94635 0 830400 -379.94635 -379.94635 1.7270127e-05 2.073741e-05 5.408295e-06 2.5664675e-05 -379.94635 0 830500 -379.94635 -379.94635 -3.4061527e-08 -8.0968626e-08 1.1462163e-07 -1.3583758e-07 -379.94635 0 830600 -379.94635 -379.94635 -6.6506891e-09 -3.1454816e-09 -1.1190573e-08 -5.6160123e-09 -379.94635 0 830663 -379.94635 -379.94635 1.4707496e-08 1.4403877e-08 2.1740274e-08 7.9783374e-09 -379.94635 0 Loop time of 2.145 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 = -379.94259639 -379.946354928 -379.946354928 Force two-norm initial, final = 0.755001 2.42164e-11 Force max component initial, final = 0.606433 1.89893e-11 Final line search alpha, max atom move = 1 1.89893e-11 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7842 | 1.7842 | 1.7842 | 0.0 | 83.18 Neigh | 0.15731 | 0.15731 | 0.15731 | 0.0 | 7.33 Comm | 0.054835 | 0.054835 | 0.054835 | 0.0 | 2.56 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.01 Modify | 0.0012269 | 0.0012269 | 0.0012269 | 0.0 | 0.06 Other | | 0.1472 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 Neighbor list builds = 194 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 830663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830663 -379.77476 -379.77476 70.445114 -418.49186 -61.366508 691.19371 -379.77476 0 830700 -379.77913 -379.77913 55.004095 81.50141 70.851111 12.659763 -379.77913 0 830800 -379.77943 -379.77943 -0.20961498 1.0707698 0.919563 -2.6191777 -379.77943 0 830900 -379.77943 -379.77943 -3.3621841 -1.7533979 -4.6392419 -3.6939123 -379.77943 0 831000 -379.77943 -379.77943 -0.12503605 -0.25231498 -0.013329249 -0.10946393 -379.77943 0 831100 -379.77943 -379.77943 -0.0019163469 -0.002402603 -0.0018087186 -0.0015377191 -379.77943 0 831200 -379.77943 -379.77943 -3.9048099e-05 -4.4854952e-05 -2.3441312e-05 -4.8848033e-05 -379.77943 0 831263 -379.77943 -379.77943 2.0169681e-05 2.2013518e-05 8.2891124e-06 3.0206413e-05 -379.77943 0 Loop time of 1.28643 on 1 procs for 600 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.774757251 -379.779432097 -379.779432097 Force two-norm initial, final = 0.738243 3.37217e-08 Force max component initial, final = 0.603775 2.63797e-08 Final line search alpha, max atom move = 1 2.63797e-08 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0895 | 1.0895 | 1.0895 | 0.0 | 84.70 Neigh | 0.07566 | 0.07566 | 0.07566 | 0.0 | 5.88 Comm | 0.031884 | 0.031884 | 0.031884 | 0.0 | 2.48 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.06 Other | | 0.08844 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 831263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831263 -379.7616 -379.7616 25.64723 26.223556 -35.282273 86.000407 -379.7616 0 831300 -379.76165 -379.76165 5.7644273 7.8196487 8.9245005 0.5491326 -379.76165 0 831400 -379.76165 -379.76165 -2.39139 -2.6807648 -2.6861052 -1.8072999 -379.76165 0 831500 -379.76165 -379.76165 1.7571149 0.6894145 2.3378284 2.2441019 -379.76165 0 831600 -379.76165 -379.76165 0.53422897 0.35615742 0.25103496 0.99549454 -379.76165 0 831700 -379.76165 -379.76165 0.14511267 0.035589507 0.20096447 0.19878404 -379.76165 0 831800 -379.76165 -379.76165 0.00029429279 0.0005485659 -0.00066978963 0.0010041021 -379.76165 0 831900 -379.76165 -379.76165 0.0017868662 0.0014419062 0.0028952827 0.0010234097 -379.76165 0 831929 -379.76165 -379.76165 -0.00058036188 -0.00027256237 -0.0012108885 -0.00025763479 -379.76165 0 Loop time of 1.36807 on 1 procs for 666 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.761596364 -379.761654062 -379.761654062 Force two-norm initial, final = 0.0868986 1.11335e-06 Force max component initial, final = 0.0751459 1.05813e-06 Final line search alpha, max atom move = 1 1.05813e-06 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2138 | 1.2138 | 1.2138 | 0.0 | 88.72 Neigh | 0.024069 | 0.024069 | 0.024069 | 0.0 | 1.76 Comm | 0.031259 | 0.031259 | 0.031259 | 0.0 | 2.28 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.06 Other | | 0.09796 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 831929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831929 -379.59691 -379.59691 145.14292 -288.10126 29.604329 693.92568 -379.59691 0 832000 -379.60243 -379.60243 2.3304107 -15.129372 -20.410475 42.531079 -379.60243 0 832100 -379.60263 -379.60263 1.7319406 14.768852 6.1885342 -15.761565 -379.60263 0 832200 -379.60264 -379.60264 7.819269 3.2285769 4.9657379 15.263492 -379.60264 0 832300 -379.60265 -379.60265 -0.18529976 0.024422201 -0.74219709 0.16187562 -379.60265 0 832400 -379.60265 -379.60265 0.04022723 0.056017652 -0.025375542 0.090039581 -379.60265 0 832500 -379.60265 -379.60265 -0.014945968 0.018645491 -0.0076409808 -0.055842414 -379.60265 0 832600 -379.60265 -379.60265 -0.00043381309 -0.00078046273 -0.00052771473 6.7381739e-06 -379.60265 0 832700 -379.60265 -379.60265 -4.7096212e-06 -2.0238625e-05 -1.7256057e-05 2.3365819e-05 -379.60265 0 832800 -379.60265 -379.60265 8.7890424e-08 1.1672064e-07 5.8612359e-08 8.8338272e-08 -379.60265 0 832823 -379.60265 -379.60265 -9.8146829e-10 -4.1057182e-09 1.5586091e-09 -3.9729574e-10 -379.60265 0 Loop time of 2.34233 on 1 procs for 894 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.596906706 -379.602647796 -379.602647796 Force two-norm initial, final = 0.694015 1.07988e-11 Force max component initial, final = 0.606372 3.59045e-12 Final line search alpha, max atom move = 1 3.59045e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8023 | 1.8023 | 1.8023 | 0.0 | 76.94 Neigh | 0.33293 | 0.33293 | 0.33293 | 0.0 | 14.21 Comm | 0.05882 | 0.05882 | 0.05882 | 0.0 | 2.51 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.0011804 | 0.0011804 | 0.0011804 | 0.0 | 0.05 Other | | 0.1469 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 308 Dangerous builds = 230 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 832823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832823 -379.45663 -379.45663 154.8211 -186.99031 -3.7346464 655.18825 -379.45663 0 832900 -379.46181 -379.46181 46.097616 14.580502 44.834452 78.877893 -379.46181 0 833000 -379.46195 -379.46195 0.88457347 1.8735877 -4.7751375 5.5552702 -379.46195 0 833100 -379.46195 -379.46195 0.020796721 0.19503395 0.090078066 -0.22272186 -379.46195 0 833200 -379.46195 -379.46195 0.29396664 0.1714635 0.30844614 0.40199029 -379.46195 0 833300 -379.46195 -379.46195 0.056509682 0.025935449 0.055893144 0.087700453 -379.46195 0 833400 -379.46195 -379.46195 0.0008078574 0.0013850497 0.00048644644 0.00055207611 -379.46195 0 833429 -379.46195 -379.46195 0.00021403223 0.0018390447 -0.00069003618 -0.00050691186 -379.46195 0 Loop time of 1.35096 on 1 procs for 606 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.456631389 -379.461953066 -379.461953066 Force two-norm initial, final = 0.630521 1.80945e-06 Force max component initial, final = 0.572785 1.60888e-06 Final line search alpha, max atom move = 1 1.60888e-06 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1018 | 1.1018 | 1.1018 | 0.0 | 81.55 Neigh | 0.12203 | 0.12203 | 0.12203 | 0.0 | 9.03 Comm | 0.035334 | 0.035334 | 0.035334 | 0.0 | 2.62 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.06 Other | | 0.09091 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 Neighbor list builds = 143 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 833429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833429 -379.33976 -379.33976 144.50237 -130.55155 -68.010274 632.06894 -379.33976 0 833500 -379.34418 -379.34418 -29.41407 -25.809747 -33.513775 -28.918687 -379.34418 0 833600 -379.34433 -379.34433 -4.4062788 -4.4504683 -4.9266257 -3.8417425 -379.34433 0 833700 -379.34433 -379.34433 0.15093383 -2.586798 1.3207819 1.7188176 -379.34433 0 833800 -379.34434 -379.34434 0.077867048 0.11250929 -0.37797598 0.49906784 -379.34434 0 833900 -379.34434 -379.34434 -0.26187702 -0.501414 0.0029585201 -0.28717558 -379.34434 0 834000 -379.34434 -379.34434 -0.2080689 -0.14793386 -0.24657312 -0.22969972 -379.34434 0 834100 -379.34434 -379.34434 -0.022146167 0.13885299 -0.050021817 -0.15526968 -379.34434 0 834200 -379.34434 -379.34434 -0.024421865 -0.012959704 -0.023245479 -0.037060411 -379.34434 0 834300 -379.34434 -379.34434 2.5291709e-05 -5.4816885e-05 0.00013677285 -6.0808367e-06 -379.34434 0 834400 -379.34434 -379.34434 4.7951427e-05 1.9657726e-05 -0.00014894156 0.00027313811 -379.34434 0 834500 -379.34434 -379.34434 9.0222757e-07 -2.3909067e-07 5.5130226e-07 2.3944711e-06 -379.34434 0 834600 -379.34434 -379.34434 3.6229617e-09 1.9754477e-08 -6.1927784e-09 -2.6928133e-09 -379.34434 0 834670 -379.34434 -379.34434 2.312188e-09 -5.7169077e-09 5.1346128e-09 7.5188589e-09 -379.34434 0 Loop time of 2.33707 on 1 procs for 1241 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.339761055 -379.34433532 -379.34433532 Force two-norm initial, final = 0.594761 9.90964e-12 Force max component initial, final = 0.552847 6.57585e-12 Final line search alpha, max atom move = 1 6.57585e-12 Iterations, force evaluations = 1241 2482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0132 | 2.0132 | 2.0132 | 0.0 | 86.14 Neigh | 0.11862 | 0.11862 | 0.11862 | 0.0 | 5.08 Comm | 0.053843 | 0.053843 | 0.053843 | 0.0 | 2.30 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.01 Modify | 0.0013392 | 0.0013392 | 0.0013392 | 0.0 | 0.06 Other | | 0.1498 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 Neighbor list builds = 103 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 : 834670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834670 -379.24865 -379.24865 88.959345 -175.75079 -153.71704 596.34586 -379.24865 0 834700 -379.25163 -379.25163 -76.86993 -93.309929 -56.591387 -80.708472 -379.25163 0 834800 -379.25196 -379.25196 3.5405606 0.29405052 7.206666 3.1209652 -379.25196 0 834900 -379.25199 -379.25199 -2.9829891 -6.6289081 -1.7041902 -0.61586906 -379.25199 0 835000 -379.25199 -379.25199 0.8591086 -2.1918815 3.2632835 1.5059238 -379.25199 0 835100 -379.25199 -379.25199 -0.0037584984 -0.0048333932 -0.016082154 0.0096400519 -379.25199 0 835200 -379.25199 -379.25199 2.7852439e-05 -7.6458594e-05 0.00018562823 -2.5612319e-05 -379.25199 0 835300 -379.25199 -379.25199 7.6802504e-07 -5.3484368e-06 -1.1196086e-07 7.7644728e-06 -379.25199 0 835352 -379.25199 -379.25199 6.3934645e-07 9.4469242e-07 -1.4885573e-06 2.4619042e-06 -379.25199 0 Loop time of 1.20642 on 1 procs for 682 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.248646759 -379.251989706 -379.251989706 Force two-norm initial, final = 0.576772 5.37988e-09 Force max component initial, final = 0.52186 2.15405e-09 Final line search alpha, max atom move = 1 2.15405e-09 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0317 | 1.0317 | 1.0317 | 0.0 | 85.51 Neigh | 0.06816 | 0.06816 | 0.06816 | 0.0 | 5.65 Comm | 0.028845 | 0.028845 | 0.028845 | 0.0 | 2.39 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.06 Other | | 0.07685 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35839 ave 35839 max 35839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35839 Ave neighs/atom = 308.957 Neighbor list builds = 98 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 835352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835352 -379.18141 -379.18141 -36.37775 -398.5367 -200.54944 489.95289 -379.18141 0 835400 -379.18282 -379.18282 -11.120923 11.764979 -27.25266 -17.875089 -379.18282 0 835500 -379.18308 -379.18308 2.1348526 18.668809 3.0823018 -15.346553 -379.18308 0 835600 -379.1831 -379.1831 1.289997 -3.6388514 1.0341302 6.4747122 -379.1831 0 835700 -379.18311 -379.18311 0.27397367 0.39058654 0.6576162 -0.22628172 -379.18311 0 835800 -379.18311 -379.18311 -0.25144865 0.23618811 -0.24003953 -0.75049453 -379.18311 0 835900 -379.18311 -379.18311 -0.0017814425 -0.014212865 0.0090681131 -0.00019957609 -379.18311 0 836000 -379.18311 -379.18311 -3.372531e-05 -3.6408169e-05 -3.4241524e-05 -3.0526238e-05 -379.18311 0 836100 -379.18311 -379.18311 5.3949775e-08 4.3026722e-08 7.156468e-08 4.7257924e-08 -379.18311 0 836200 -379.18311 -379.18311 2.2794424e-08 -1.1235646e-09 3.7157823e-08 3.2349013e-08 -379.18311 0 836292 -379.18311 -379.18311 1.0273342e-08 8.2659511e-09 7.4453656e-09 1.5108709e-08 -379.18311 0 Loop time of 1.72739 on 1 procs for 940 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.181406184 -379.183105764 -379.183105764 Force two-norm initial, final = 0.586195 1.74068e-11 Force max component initial, final = 0.428933 1.32234e-11 Final line search alpha, max atom move = 1 1.32234e-11 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4599 | 1.4599 | 1.4599 | 0.0 | 84.51 Neigh | 0.11307 | 0.11307 | 0.11307 | 0.0 | 6.55 Comm | 0.042496 | 0.042496 | 0.042496 | 0.0 | 2.46 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.00098443 | 0.00098443 | 0.00098443 | 0.0 | 0.06 Other | | 0.1108 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 Neighbor list builds = 160 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 836292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836292 -379.13343 -379.13343 -133.941 -553.65294 -188.83997 340.66991 -379.13343 0 836300 -379.1338 -379.1338 -36.409961 -34.130569 -31.632954 -43.46636 -379.1338 0 836400 -379.13405 -379.13405 4.807664 4.1733537 26.066983 -15.817345 -379.13405 0 836500 -379.13407 -379.13407 -0.99632945 -2.0219652 -1.1700642 0.20304095 -379.13407 0 836600 -379.13407 -379.13407 -1.6663714 -1.5205658 -0.57381369 -2.9047347 -379.13407 0 836700 -379.13407 -379.13407 0.0094135194 0.10132232 0.1031175 -0.17619927 -379.13407 0 836800 -379.13407 -379.13407 0.039417815 -0.080787391 0.10078173 0.098259105 -379.13407 0 836900 -379.13407 -379.13407 -0.01107835 0.0096667425 -0.0206302 -0.022271593 -379.13407 0 837000 -379.13407 -379.13407 0.0021636982 0.010025995 -0.0095250345 0.0059901343 -379.13407 0 837100 -379.13407 -379.13407 -2.278874e-06 1.0057837e-05 8.6605909e-06 -2.555505e-05 -379.13407 0 837200 -379.13407 -379.13407 -8.4057108e-08 -1.0729916e-07 -5.1115658e-08 -9.375651e-08 -379.13407 0 837299 -379.13407 -379.13407 2.7142155e-09 -5.3616179e-10 3.3558363e-09 5.322972e-09 -379.13407 0 Loop time of 1.96053 on 1 procs for 1007 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 = -379.133433925 -379.134071351 -379.134071351 Force two-norm initial, final = 0.594176 7.0075e-12 Force max component initial, final = 0.484802 4.65957e-12 Final line search alpha, max atom move = 1 4.65957e-12 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.649 | 1.649 | 1.649 | 0.0 | 84.11 Neigh | 0.12048 | 0.12048 | 0.12048 | 0.0 | 6.15 Comm | 0.044739 | 0.044739 | 0.044739 | 0.0 | 2.28 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.0010672 | 0.0010672 | 0.0010672 | 0.0 | 0.05 Other | | 0.145 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 Neighbor list builds = 170 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 837299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837299 -379.10496 -379.10496 -109.0516 -399.25088 -132.6186 204.71468 -379.10496 0 837300 -379.105 -379.105 110.80084 24.455974 132.51762 175.42891 -379.105 0 837400 -379.10516 -379.10516 4.2638126 3.5490361 4.2473972 4.9950045 -379.10516 0 837500 -379.10517 -379.10517 -2.7692697 -3.5148405 -1.1610869 -3.6318819 -379.10517 0 837600 -379.10517 -379.10517 0.21134085 0.97720055 1.4330835 -1.7762615 -379.10517 0 837700 -379.10517 -379.10517 0.089187958 0.4201793 -0.090636223 -0.0619792 -379.10517 0 837800 -379.10517 -379.10517 -0.048904276 0.10132524 -0.32510854 0.07707047 -379.10517 0 837900 -379.10517 -379.10517 -0.0014160249 -0.01029854 0.0054762799 0.00057418553 -379.10517 0 838000 -379.10517 -379.10517 -0.00012648222 3.3153207e-05 -0.00017919685 -0.00023340301 -379.10517 0 838100 -379.10517 -379.10517 5.6052281e-08 2.1844418e-07 3.5879806e-07 -4.090854e-07 -379.10517 0 838170 -379.10517 -379.10517 2.3865627e-09 1.5499323e-09 2.2513325e-09 3.3584233e-09 -379.10517 0 Loop time of 1.58677 on 1 procs for 871 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 = -379.104956536 -379.105174145 -379.105174145 Force two-norm initial, final = 0.410249 4.72631e-12 Force max component initial, final = 0.349614 2.94025e-12 Final line search alpha, max atom move = 1 2.94025e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4018 | 1.4018 | 1.4018 | 0.0 | 88.34 Neigh | 0.050357 | 0.050357 | 0.050357 | 0.0 | 3.17 Comm | 0.034678 | 0.034678 | 0.034678 | 0.0 | 2.19 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.00088143 | 0.00088143 | 0.00088143 | 0.0 | 0.06 Other | | 0.09882 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 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 : 838170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838170 -379.09836 -379.09836 -26.080965 -84.196498 -47.261477 53.215081 -379.09836 0 838200 -379.09839 -379.09839 -46.509835 -52.253658 -39.086275 -48.189573 -379.09839 0 838300 -379.0984 -379.0984 -0.94234189 -0.62858045 -0.60537251 -1.5930727 -379.0984 0 838400 -379.0984 -379.0984 0.0078344053 -0.023372135 0.13691144 -0.090036094 -379.0984 0 838500 -379.0984 -379.0984 0.10052183 0.11815205 0.13342903 0.049984401 -379.0984 0 838600 -379.0984 -379.0984 0.00030747321 0.0071663001 -0.0017572473 -0.0044866331 -379.0984 0 838700 -379.0984 -379.0984 4.5935119e-05 0.00012624886 -5.8413714e-05 6.997021e-05 -379.0984 0 838756 -379.0984 -379.0984 4.7996403e-07 6.7602688e-07 3.5116109e-07 4.1270412e-07 -379.0984 0 Loop time of 1.08079 on 1 procs for 586 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 = -379.098359052 -379.098403126 -379.098403126 Force two-norm initial, final = 0.0970968 7.76122e-10 Force max component initial, final = 0.0737282 5.91999e-10 Final line search alpha, max atom move = 1 5.91999e-10 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97188 | 0.97188 | 0.97188 | 0.0 | 89.92 Neigh | 0.018234 | 0.018234 | 0.018234 | 0.0 | 1.69 Comm | 0.022752 | 0.022752 | 0.022752 | 0.0 | 2.11 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.06 Other | | 0.06717 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5946 ave 5946 max 5946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 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 : 838756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838756 -379.11437 -379.11437 59.430098 258.84342 45.224328 -125.77746 -379.11437 0 838800 -379.11447 -379.11447 -25.42367 -21.054065 -20.06386 -35.153084 -379.11447 0 838900 -379.11448 -379.11448 5.529351 5.1905498 7.8968023 3.500701 -379.11448 0 839000 -379.11448 -379.11448 -0.29572522 -0.016945953 1.0080983 -1.878328 -379.11448 0 839100 -379.11448 -379.11448 -0.21515526 -1.3580554 -0.78240306 1.4949927 -379.11448 0 839200 -379.11448 -379.11448 -0.050235174 -0.059524602 -0.034040858 -0.057140061 -379.11448 0 839300 -379.11448 -379.11448 0.01486569 0.011379579 0.021579841 0.01163765 -379.11448 0 839400 -379.11448 -379.11448 -0.00015082114 -8.9118081e-05 -0.00012207895 -0.00024126641 -379.11448 0 839500 -379.11448 -379.11448 1.0021219e-07 -5.6978445e-06 -5.2417e-06 1.1240181e-05 -379.11448 0 839600 -379.11448 -379.11448 2.097577e-09 3.7881836e-08 4.0292254e-08 -7.1881359e-08 -379.11448 0 839620 -379.11448 -379.11448 -1.1900854e-08 -2.7866298e-08 -2.0978903e-09 -5.7383743e-09 -379.11448 0 Loop time of 1.53704 on 1 procs for 864 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.114367489 -379.114480129 -379.114480129 Force two-norm initial, final = 0.255588 2.59154e-11 Force max component initial, final = 0.226661 2.43981e-11 Final line search alpha, max atom move = 1 2.43981e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3427 | 1.3427 | 1.3427 | 0.0 | 87.35 Neigh | 0.058342 | 0.058342 | 0.058342 | 0.0 | 3.80 Comm | 0.035867 | 0.035867 | 0.035867 | 0.0 | 2.33 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00090456 | 0.00090456 | 0.00090456 | 0.0 | 0.06 Other | | 0.09907 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 Neighbor list builds = 80 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 839620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839620 -379.15197 -379.15197 100.30927 507.37152 121.15967 -327.60338 -379.15197 0 839700 -379.15247 -379.15247 9.3568658 16.617309 -0.23541168 11.688701 -379.15247 0 839800 -379.15249 -379.15249 -4.1708139 -8.3913574 -2.5648455 -1.5562388 -379.15249 0 839900 -379.15249 -379.15249 0.48305474 1.2708875 0.40948226 -0.2312055 -379.15249 0 840000 -379.15249 -379.15249 1.8777666 1.0780944 3.5019502 1.0532553 -379.15249 0 840100 -379.15249 -379.15249 -0.088629899 0.10144653 0.040193603 -0.40752983 -379.15249 0 840200 -379.15249 -379.15249 0.017453032 0.019556834 -0.020039085 0.052841346 -379.15249 0 840300 -379.15249 -379.15249 0.0076615832 0.0036929326 0.010175644 0.0091161728 -379.15249 0 840400 -379.15249 -379.15249 -1.7654961e-05 1.450149e-06 2.2361643e-05 -7.6776676e-05 -379.15249 0 840500 -379.15249 -379.15249 2.5618901e-07 -2.311352e-07 -2.368012e-07 1.2365034e-06 -379.15249 0 840600 -379.15249 -379.15249 2.2834643e-08 2.1321161e-08 1.819125e-08 2.8991518e-08 -379.15249 0 840611 -379.15249 -379.15249 6.6327195e-09 7.2483335e-09 6.9343941e-09 5.715431e-09 -379.15249 0 Loop time of 1.73247 on 1 procs for 991 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.151971335 -379.152491712 -379.152491712 Force two-norm initial, final = 0.54052 1.06924e-11 Force max component initial, final = 0.444291 6.3451e-12 Final line search alpha, max atom move = 1 6.3451e-12 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5345 | 1.5345 | 1.5345 | 0.0 | 88.57 Neigh | 0.044351 | 0.044351 | 0.044351 | 0.0 | 2.56 Comm | 0.039199 | 0.039199 | 0.039199 | 0.0 | 2.26 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.01 Modify | 0.0010867 | 0.0010867 | 0.0010867 | 0.0 | 0.06 Other | | 0.1132 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35818 ave 35818 max 35818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35818 Ave neighs/atom = 308.776 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 840611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840611 -379.2102 -379.2102 40.400252 517.38091 163.19471 -559.37487 -379.2102 0 840700 -379.21172 -379.21172 -11.23555 -40.517632 -2.697797 9.5087808 -379.21172 0 840800 -379.21181 -379.21181 0.078076126 5.3610815 -3.6031816 -1.5236716 -379.21181 0 840900 -379.21181 -379.21181 1.0494383 1.9564612 -0.44406179 1.6359155 -379.21181 0 841000 -379.21181 -379.21181 0.082000048 0.13198402 -0.012071956 0.12608808 -379.21181 0 841100 -379.21181 -379.21181 0.011840963 0.0017961771 0.020092607 0.013634105 -379.21181 0 841170 -379.21181 -379.21181 0.00033440678 0.00059846725 0.00012633541 0.00027841769 -379.21181 0 Loop time of 1.03684 on 1 procs for 559 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.210197666 -379.21181377 -379.21181377 Force two-norm initial, final = 0.685783 5.99574e-07 Force max component initial, final = 0.489811 5.23786e-07 Final line search alpha, max atom move = 1 5.23786e-07 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86433 | 0.86433 | 0.86433 | 0.0 | 83.36 Neigh | 0.081811 | 0.081811 | 0.081811 | 0.0 | 7.89 Comm | 0.025992 | 0.025992 | 0.025992 | 0.0 | 2.51 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.06 Other | | 0.06404 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 Neighbor list builds = 104 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 841170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841170 -379.29248 -379.29248 -142.05887 235.05559 163.93138 -825.16357 -379.29248 0 841200 -379.29558 -379.29558 3.4758918 2.029399 158.76571 -150.36744 -379.29558 0 841300 -379.29646 -379.29646 -2.3580645 -5.8453345 2.1770166 -3.4058757 -379.29646 0 841400 -379.29648 -379.29648 2.398201 -0.26580718 1.8325503 5.6278599 -379.29648 0 841500 -379.29648 -379.29648 0.74497642 0.14004425 -0.6722085 2.7670935 -379.29648 0 841600 -379.29648 -379.29648 -0.43768888 -0.50896406 -0.50799845 -0.29610412 -379.29648 0 841700 -379.29648 -379.29648 0.05136268 0.064976545 0.018620394 0.070491101 -379.29648 0 841800 -379.29648 -379.29648 -0.0045345028 -0.0045856471 -0.0061561025 -0.002861759 -379.29648 0 841900 -379.29648 -379.29648 -4.8943265e-06 -2.4355174e-05 1.5654826e-05 -5.9826309e-06 -379.29648 0 842000 -379.29648 -379.29648 2.0930033e-08 -2.0798356e-07 4.4003192e-07 -1.6925826e-07 -379.29648 0 842100 -379.29648 -379.29648 -7.4210075e-11 5.7390703e-10 6.9580477e-10 -1.492342e-09 -379.29648 0 842105 -379.29648 -379.29648 -6.1758216e-11 -1.4393648e-09 -1.2431606e-10 1.3784062e-09 -379.29648 0 Loop time of 2.03922 on 1 procs for 935 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 = -379.292477741 -379.296479952 -379.296479952 Force two-norm initial, final = 0.774907 2.69831e-12 Force max component initial, final = 0.722415 1.25939e-12 Final line search alpha, max atom move = 1 1.25939e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7073 | 1.7073 | 1.7073 | 0.0 | 83.72 Neigh | 0.15398 | 0.15398 | 0.15398 | 0.0 | 7.55 Comm | 0.046084 | 0.046084 | 0.046084 | 0.0 | 2.26 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.01 Modify | 0.0010719 | 0.0010719 | 0.0010719 | 0.0 | 0.05 Other | | 0.1306 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 Neighbor list builds = 221 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 842105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842105 -379.4062 -379.4062 -279.9374 34.388235 116.70241 -990.90285 -379.4062 0 842200 -379.41204 -379.41204 42.846278 52.745201 48.99006 26.803574 -379.41204 0 842300 -379.4122 -379.4122 25.711238 27.232452 17.883584 32.017677 -379.4122 0 842400 -379.41221 -379.41221 -0.53027254 -0.48797574 -0.5172648 -0.58557708 -379.41221 0 842500 -379.41221 -379.41221 0.0059357974 0.014956625 0.099016981 -0.096166214 -379.41221 0 842600 -379.41221 -379.41221 -0.00020932654 -0.00011137969 -0.00018601686 -0.00033058306 -379.41221 0 842700 -379.41221 -379.41221 -1.4392803e-06 -7.2388097e-07 3.989989e-06 -7.5839491e-06 -379.41221 0 842800 -379.41221 -379.41221 5.0712622e-08 3.9820004e-07 1.4224812e-07 -3.883103e-07 -379.41221 0 842900 -379.41221 -379.41221 -7.7537942e-09 1.0315681e-07 -9.3568753e-08 -3.2849437e-08 -379.41221 0 842935 -379.41221 -379.41221 1.1057448e-08 1.6231015e-08 1.1182079e-08 5.7592502e-09 -379.41221 0 Loop time of 1.57688 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 = -379.406201075 -379.412213523 -379.412213523 Force two-norm initial, final = 0.891619 1.84044e-11 Force max component initial, final = 0.867131 1.4195e-11 Final line search alpha, max atom move = 1 1.4195e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3291 | 1.3291 | 1.3291 | 0.0 | 84.29 Neigh | 0.10975 | 0.10975 | 0.10975 | 0.0 | 6.96 Comm | 0.03806 | 0.03806 | 0.03806 | 0.0 | 2.41 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00086808 | 0.00086808 | 0.00086808 | 0.0 | 0.06 Other | | 0.09891 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 308.983 Neighbor list builds = 147 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 842935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842935 -379.55166 -379.55166 -305.06803 41.803265 48.891091 -1005.8985 -379.55166 0 843000 -379.55758 -379.55758 50.607994 38.293327 55.063127 58.467528 -379.55758 0 843100 -379.5579 -379.5579 3.9660381 1.9007023 4.2532446 5.7441674 -379.5579 0 843200 -379.55792 -379.55792 1.6444373 0.5328591 2.0533627 2.3470901 -379.55792 0 843300 -379.55792 -379.55792 -1.8251128 -3.31402 -3.4123914 1.251073 -379.55792 0 843400 -379.55792 -379.55792 -0.19079746 -0.26633859 -0.14007497 -0.16597883 -379.55792 0 843500 -379.55792 -379.55792 -0.03764726 -0.04157597 -0.099550622 0.028184814 -379.55792 0 843600 -379.55792 -379.55792 -0.014238156 -0.034638702 0.067288532 -0.075364298 -379.55792 0 843700 -379.55792 -379.55792 -0.00023873238 -0.00011701924 -8.6569948e-05 -0.00051260795 -379.55792 0 843800 -379.55792 -379.55792 3.8320787e-05 2.5972801e-05 5.1559098e-05 3.7430463e-05 -379.55792 0 843900 -379.55792 -379.55792 5.3101987e-07 2.9571497e-07 3.9690934e-07 9.0043531e-07 -379.55792 0 843932 -379.55792 -379.55792 -8.2792147e-09 -3.5196848e-08 -3.9482768e-09 1.4307481e-08 -379.55792 0 Loop time of 1.85273 on 1 procs for 997 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.551663837 -379.557916361 -379.557916361 Force two-norm initial, final = 0.906935 3.71241e-11 Force max component initial, final = 0.879767 3.07658e-11 Final line search alpha, max atom move = 1 3.07658e-11 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5777 | 1.5777 | 1.5777 | 0.0 | 85.16 Neigh | 0.11331 | 0.11331 | 0.11331 | 0.0 | 6.12 Comm | 0.04456 | 0.04456 | 0.04456 | 0.0 | 2.41 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.01 Modify | 0.0010781 | 0.0010781 | 0.0010781 | 0.0 | 0.06 Other | | 0.1158 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 Neighbor list builds = 154 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 843932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843932 -379.72051 -379.72051 -261.41035 156.68945 -1.1157792 -939.80473 -379.72051 0 844000 -379.72609 -379.72609 14.568763 -22.682291 38.019862 28.368718 -379.72609 0 844100 -379.7262 -379.7262 0.045048747 -6.264958 -1.8589116 8.2590158 -379.7262 0 844200 -379.7262 -379.7262 -0.20357595 -0.57610274 1.1945746 -1.2291997 -379.7262 0 844300 -379.7262 -379.7262 0.00093041471 -0.03421866 -0.076527815 0.11353772 -379.7262 0 844400 -379.7262 -379.7262 -0.0077123846 0.00076093196 0.011656084 -0.03555417 -379.7262 0 844500 -379.7262 -379.7262 -0.00068188988 -0.0012317494 -0.00047910747 -0.00033481273 -379.7262 0 844600 -379.7262 -379.7262 -6.4999224e-06 -9.7333198e-06 -1.2401756e-05 2.6353083e-06 -379.7262 0 844700 -379.7262 -379.7262 -1.0361712e-08 -1.7954629e-07 1.8345188e-07 -3.499073e-08 -379.7262 0 844800 -379.7262 -379.7262 -1.8544162e-08 -1.217538e-08 -2.9838298e-08 -1.3618808e-08 -379.7262 0 844805 -379.7262 -379.7262 4.0390643e-09 -1.2044391e-08 -9.3461873e-09 3.3507772e-08 -379.7262 0 Loop time of 1.61135 on 1 procs for 873 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.72050614 -379.726201242 -379.726201242 Force two-norm initial, final = 0.864302 3.25432e-11 Force max component initial, final = 0.82157 2.9296e-11 Final line search alpha, max atom move = 1 2.9296e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3939 | 1.3939 | 1.3939 | 0.0 | 86.50 Neigh | 0.075699 | 0.075699 | 0.075699 | 0.0 | 4.70 Comm | 0.037883 | 0.037883 | 0.037883 | 0.0 | 2.35 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.01 Modify | 0.00095081 | 0.00095081 | 0.00095081 | 0.0 | 0.06 Other | | 0.1027 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 Neighbor list builds = 108 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 : 844805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844805 -379.90173 -379.90173 -201.25676 301.3459 -29.104449 -876.01173 -379.90173 0 844900 -379.90679 -379.90679 -48.518731 -24.773988 -51.579813 -69.202393 -379.90679 0 845000 -379.90682 -379.90682 2.8669038 3.2627075 3.7946494 1.5433545 -379.90682 0 845100 -379.90683 -379.90683 0.051196936 -0.19291939 0.021492728 0.32501747 -379.90683 0 845200 -379.90683 -379.90683 -0.0019094996 -0.00097106213 -0.00088878557 -0.0038686511 -379.90683 0 845300 -379.90683 -379.90683 -3.6150721e-06 -4.7679426e-06 -2.3911759e-06 -3.6860979e-06 -379.90683 0 845301 -379.90683 -379.90683 1.7639463e-09 -4.0824688e-08 -7.1700497e-08 1.1781702e-07 -379.90683 0 Loop time of 0.942507 on 1 procs for 496 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.901727762 -379.906825076 -379.906825076 Force two-norm initial, final = 0.843524 3.2971e-10 Force max component initial, final = 0.765537 1.02978e-10 Final line search alpha, max atom move = 1 1.02978e-10 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7874 | 0.7874 | 0.7874 | 0.0 | 83.54 Neigh | 0.072045 | 0.072045 | 0.072045 | 0.0 | 7.64 Comm | 0.023162 | 0.023162 | 0.023162 | 0.0 | 2.46 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.06 Other | | 0.05925 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 Neighbor list builds = 106 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 845301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845301 -380.08408 -380.08408 -152.43226 414.60687 0.80775091 -872.71141 -380.08408 0 845400 -380.08867 -380.08867 -18.778103 -15.826425 -7.9749714 -32.532912 -380.08867 0 845500 -380.08868 -380.08868 2.4380427 3.365437 3.7297812 0.21890982 -380.08868 0 845600 -380.08868 -380.08868 -2.3842841 -1.7447013 -1.5354105 -3.8727405 -380.08868 0 845700 -380.08868 -380.08868 0.024537779 0.024227207 0.023373047 0.026013082 -380.08868 0 845800 -380.08868 -380.08868 0.0011728819 0.0015146249 -0.0012058503 0.003209871 -380.08868 0 845900 -380.08868 -380.08868 3.354994e-05 4.2401253e-05 2.7185803e-05 3.1062766e-05 -380.08868 0 845971 -380.08868 -380.08868 -2.7481367e-07 -3.8983867e-07 5.524879e-07 -9.8709024e-07 -380.08868 0 Loop time of 1.29934 on 1 procs for 670 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.084077104 -380.088678155 -380.088678155 Force two-norm initial, final = 0.87428 1.71941e-09 Force max component initial, final = 0.762473 8.62642e-10 Final line search alpha, max atom move = 1 8.62642e-10 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0868 | 1.0868 | 1.0868 | 0.0 | 83.64 Neigh | 0.098107 | 0.098107 | 0.098107 | 0.0 | 7.55 Comm | 0.031856 | 0.031856 | 0.031856 | 0.0 | 2.45 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.06 Other | | 0.08173 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35962 ave 35962 max 35962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35962 Ave neighs/atom = 310.017 Neighbor list builds = 128 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 : 845971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845971 -380.25728 -380.25728 -155.49309 413.73131 66.709547 -946.92012 -380.25728 0 846000 -380.26117 -380.26117 51.127664 -91.346225 64.752924 179.97629 -380.26117 0 846100 -380.26147 -380.26147 -0.25719279 -2.3691427 1.8232902 -0.22572581 -380.26147 0 846200 -380.26148 -380.26148 0.18326873 0.23681646 0.12382878 0.18916096 -380.26148 0 846300 -380.26148 -380.26148 -0.023602176 -0.069271415 -0.019512653 0.017977541 -380.26148 0 846400 -380.26148 -380.26148 -7.6940573e-05 -6.8741756e-05 -0.00014458847 -1.7491492e-05 -380.26148 0 846500 -380.26148 -380.26148 -5.5888998e-05 -0.00012366531 -8.1405653e-05 3.7403966e-05 -380.26148 0 846600 -380.26148 -380.26148 -1.5318265e-07 1.3930064e-07 -1.3787958e-07 -4.60969e-07 -380.26148 0 846700 -380.26148 -380.26148 -6.1026992e-08 -3.254339e-07 9.6465203e-08 4.5887717e-08 -380.26148 0 846705 -380.26148 -380.26148 5.7976151e-08 -6.5705987e-08 -7.5927657e-08 3.155621e-07 -380.26148 0 Loop time of 1.3304 on 1 procs for 734 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.257284258 -380.261476769 -380.261476769 Force two-norm initial, final = 0.928823 2.90479e-10 Force max component initial, final = 0.827177 2.75758e-10 Final line search alpha, max atom move = 1 2.75758e-10 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1614 | 1.1614 | 1.1614 | 0.0 | 87.30 Neigh | 0.053168 | 0.053168 | 0.053168 | 0.0 | 4.00 Comm | 0.03061 | 0.03061 | 0.03061 | 0.0 | 2.30 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.06 Other | | 0.08425 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35962 ave 35962 max 35962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35962 Ave neighs/atom = 310.017 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 : 846705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846705 -380.41296 -380.41296 -215.30746 216.9583 104.38803 -967.2687 -380.41296 0 846800 -380.4162 -380.4162 26.715829 20.768319 21.291276 38.087891 -380.4162 0 846900 -380.41626 -380.41626 1.8070444 1.033743 4.4154461 -0.028055826 -380.41626 0 847000 -380.41626 -380.41626 0.27768477 0.46437921 0.21652976 0.15214536 -380.41626 0 847100 -380.41626 -380.41626 0.028650116 -0.035098741 0.13085302 -0.0098039273 -380.41626 0 847200 -380.41626 -380.41626 0.0022838819 0.0015608909 0.0032636719 0.0020270829 -380.41626 0 847300 -380.41626 -380.41626 2.6602232e-05 3.2226698e-05 3.0577424e-05 1.7002574e-05 -380.41626 0 847400 -380.41626 -380.41626 3.0469204e-06 1.318756e-05 -2.818806e-06 -1.2279929e-06 -380.41626 0 847500 -380.41626 -380.41626 1.0969319e-08 2.8284627e-08 1.2303606e-08 -7.6802779e-09 -380.41626 0 847557 -380.41626 -380.41626 1.0894936e-08 -1.6410649e-08 1.2915046e-08 3.6180411e-08 -380.41626 0 Loop time of 1.65515 on 1 procs for 852 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.412956131 -380.416261794 -380.416261794 Force two-norm initial, final = 0.889697 3.66225e-11 Force max component initial, final = 0.844846 3.16118e-11 Final line search alpha, max atom move = 1 3.16118e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4126 | 1.4126 | 1.4126 | 0.0 | 85.35 Neigh | 0.094101 | 0.094101 | 0.094101 | 0.0 | 5.69 Comm | 0.042753 | 0.042753 | 0.042753 | 0.0 | 2.58 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.01 Modify | 0.00093818 | 0.00093818 | 0.00093818 | 0.0 | 0.06 Other | | 0.1045 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35990 ave 35990 max 35990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35990 Ave neighs/atom = 310.259 Neighbor list builds = 136 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 : 847557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847557 -380.54399 -380.54399 -298.13313 -131.62736 99.057349 -861.82937 -380.54399 0 847600 -380.54594 -380.54594 6.9155646 15.399599 -9.027182 14.374277 -380.54594 0 847700 -380.54611 -380.54611 2.2388848 4.9781583 -6.0339681 7.7724642 -380.54611 0 847800 -380.54612 -380.54612 0.95526024 0.16097152 4.1153227 -1.4105135 -380.54612 0 847900 -380.54612 -380.54612 -0.059650451 -1.3458264 -0.27350755 1.4403826 -380.54612 0 848000 -380.54612 -380.54612 0.097668729 1.7733252 0.39097051 -1.8712896 -380.54612 0 848100 -380.54612 -380.54612 0.00058753944 0.014111923 -0.011747197 -0.00060210841 -380.54612 0 848200 -380.54612 -380.54612 -3.2308576e-07 -5.2561584e-06 -2.4186941e-07 4.5287705e-06 -380.54612 0 848300 -380.54612 -380.54612 -2.4423729e-07 -2.3176593e-07 -2.2839901e-07 -2.7254692e-07 -380.54612 0 848400 -380.54612 -380.54612 -4.7801281e-09 -3.7977398e-10 1.4621725e-08 -2.8582335e-08 -380.54612 0 848426 -380.54612 -380.54612 1.1185482e-09 1.4301843e-09 6.2105013e-09 -4.2850411e-09 -380.54612 0 Loop time of 1.64414 on 1 procs for 869 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.5439855 -380.546123278 -380.546123278 Force two-norm initial, final = 0.779848 7.72621e-12 Force max component initial, final = 0.752645 5.42187e-12 Final line search alpha, max atom move = 1 5.42187e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4075 | 1.4075 | 1.4075 | 0.0 | 85.61 Neigh | 0.093435 | 0.093435 | 0.093435 | 0.0 | 5.68 Comm | 0.038884 | 0.038884 | 0.038884 | 0.0 | 2.37 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00095534 | 0.00095534 | 0.00095534 | 0.0 | 0.06 Other | | 0.1031 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36030 ave 36030 max 36030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36030 Ave neighs/atom = 310.603 Neighbor list builds = 128 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 : 848426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848426 -380.64592 -380.64592 -346.56415 -452.64156 105.45324 -692.50414 -380.64592 0 848500 -380.64713 -380.64713 -28.628224 -58.168031 -26.004181 -1.7124582 -380.64713 0 848600 -380.64717 -380.64717 3.5731012 -2.9506314 7.5509928 6.1189421 -380.64717 0 848700 -380.64717 -380.64717 0.0439185 -0.078126078 0.27237069 -0.06248911 -380.64717 0 848800 -380.64717 -380.64717 0.0037831206 -0.0019368166 -0.039762505 0.053048684 -380.64717 0 848900 -380.64717 -380.64717 -0.0013443912 -0.0012492776 -0.0012239854 -0.0015599106 -380.64717 0 849000 -380.64717 -380.64717 4.4531104e-06 8.2457652e-06 -5.1948022e-06 1.0308368e-05 -380.64717 0 849100 -380.64717 -380.64717 5.2116274e-09 5.7500033e-09 1.4327711e-08 -4.4428323e-09 -380.64717 0 849200 -380.64717 -380.64717 2.6450339e-08 4.4843732e-08 3.9522185e-08 -5.0148987e-09 -380.64717 0 849235 -380.64717 -380.64717 -1.6572403e-08 -2.4433048e-08 -1.5277023e-08 -1.0007139e-08 -380.64717 0 Loop time of 1.59465 on 1 procs for 809 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 = -380.645915815 -380.647169828 -380.647169828 Force two-norm initial, final = 0.735732 2.67642e-11 Force max component initial, final = 0.604657 2.13326e-11 Final line search alpha, max atom move = 1 2.13326e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4204 | 1.4204 | 1.4204 | 0.0 | 89.07 Neigh | 0.048772 | 0.048772 | 0.048772 | 0.0 | 3.06 Comm | 0.03276 | 0.03276 | 0.03276 | 0.0 | 2.05 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.01 Modify | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.05 Other | | 0.09172 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36070 ave 36070 max 36070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36070 Ave neighs/atom = 310.948 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 : 849235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849235 -380.71754 -380.71754 -326.47192 -634.3142 160.56013 -505.66169 -380.71754 0 849300 -380.71821 -380.71821 -13.39635 -23.685396 -8.3124507 -8.1912039 -380.71821 0 849400 -380.71824 -380.71824 1.4555048 3.1363346 1.4997597 -0.26957989 -380.71824 0 849500 -380.71824 -380.71824 0.70681348 0.50456433 0.97875342 0.63712268 -380.71824 0 849600 -380.71825 -380.71825 -1.1966315 -1.989189 -0.87198981 -0.72871579 -380.71825 0 849700 -380.71825 -380.71825 0.00094508192 -0.0039000927 0.0015650725 0.005170266 -380.71825 0 849800 -380.71825 -380.71825 3.2617699e-05 -0.00018212652 -0.00021727412 0.00049725374 -380.71825 0 849900 -380.71825 -380.71825 -2.3089655e-05 -2.0286789e-05 -2.9480768e-05 -1.9501409e-05 -380.71825 0 850000 -380.71825 -380.71825 -1.030949e-06 -3.4808524e-07 -1.6447915e-06 -1.0999702e-06 -380.71825 0 850042 -380.71825 -380.71825 3.9410151e-09 7.3290462e-09 4.4869973e-09 7.0016907e-12 -380.71825 0 Loop time of 1.44667 on 1 procs for 807 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.717539676 -380.718245181 -380.718245181 Force two-norm initial, final = 0.725168 1.38021e-11 Force max component initial, final = 0.553722 6.39856e-12 Final line search alpha, max atom move = 1 6.39856e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2709 | 1.2709 | 1.2709 | 0.0 | 87.85 Neigh | 0.048885 | 0.048885 | 0.048885 | 0.0 | 3.38 Comm | 0.032481 | 0.032481 | 0.032481 | 0.0 | 2.25 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.06 Other | | 0.09335 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 850042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850042 -380.76013 -380.76013 -254.56369 -690.18669 245.5099 -319.01427 -380.76013 0 850100 -380.76051 -380.76051 -24.420566 -25.973306 -31.217051 -16.07134 -380.76051 0 850200 -380.76052 -380.76052 -0.75748135 1.5447009 -1.0720362 -2.7451088 -380.76052 0 850300 -380.76052 -380.76052 1.2147736 4.2212191 -0.0489043 -0.52799394 -380.76052 0 850400 -380.76053 -380.76053 0.66427564 2.1114153 -0.12349644 0.0049080296 -380.76053 0 850500 -380.76053 -380.76053 0.38871922 0.65129667 0.082056111 0.43280489 -380.76053 0 850600 -380.76053 -380.76053 0.036372436 0.088539461 -0.010272409 0.030850254 -380.76053 0 850700 -380.76053 -380.76053 0.015540682 0.0041811164 0.028406877 0.014034051 -380.76053 0 850800 -380.76053 -380.76053 -0.0053319279 -0.014487519 0.00018558104 -0.0016938455 -380.76053 0 850900 -380.76053 -380.76053 0.00011757022 0.00019173528 0.00014254106 1.8434321e-05 -380.76053 0 851000 -380.76053 -380.76053 -1.6407825e-07 -1.9742272e-07 -1.1504417e-08 -2.833076e-07 -380.76053 0 851006 -380.76053 -380.76053 2.3707027e-07 2.0213145e-07 2.3210227e-07 2.769771e-07 -380.76053 0 Loop time of 1.86493 on 1 procs for 964 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 = -380.760129132 -380.760525252 -380.760525252 Force two-norm initial, final = 0.698551 3.75245e-10 Force max component initial, final = 0.602362 2.41711e-10 Final line search alpha, max atom move = 1 2.41711e-10 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6584 | 1.6584 | 1.6584 | 0.0 | 88.92 Neigh | 0.044029 | 0.044029 | 0.044029 | 0.0 | 2.36 Comm | 0.047275 | 0.047275 | 0.047275 | 0.0 | 2.53 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.01 Modify | 0.0010281 | 0.0010281 | 0.0010281 | 0.0 | 0.06 Other | | 0.1139 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 64 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 851006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851006 -380.77583 -380.77583 -115.72697 -576.07401 349.06918 -120.1761 -380.77583 0 851100 -380.77603 -380.77603 -0.73713377 -0.71595411 -1.9535395 0.45809226 -380.77603 0 851200 -380.77603 -380.77603 3.1301016 -1.5444259 4.67129 6.2634407 -380.77603 0 851300 -380.77603 -380.77603 0.026357405 0.063377207 -0.98073401 0.99642902 -380.77603 0 851400 -380.77603 -380.77603 -0.28415733 -0.30865895 -0.26434187 -0.27947116 -380.77603 0 851500 -380.77603 -380.77603 -0.038820234 -0.031945758 -0.036802855 -0.047712088 -380.77603 0 851600 -380.77603 -380.77603 -7.9911369e-05 -0.00063251113 -0.0013448057 0.0017375827 -380.77603 0 851700 -380.77603 -380.77603 5.3828579e-05 0.00021180498 7.674127e-05 -0.00012706051 -380.77603 0 851800 -380.77603 -380.77603 -1.6583065e-08 8.169322e-08 -1.2186212e-08 -1.192562e-07 -380.77603 0 851900 -380.77603 -380.77603 1.768055e-09 -1.0295743e-09 4.6886534e-09 1.6450858e-09 -380.77603 0 851931 -380.77603 -380.77603 4.7656718e-09 2.741746e-09 9.3025966e-09 2.2526727e-09 -380.77603 0 Loop time of 1.6544 on 1 procs for 925 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.775825945 -380.776028269 -380.776028269 Force two-norm initial, final = 0.597338 8.99881e-12 Force max component initial, final = 0.502678 8.11402e-12 Final line search alpha, max atom move = 1 8.11402e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4757 | 1.4757 | 1.4757 | 0.0 | 89.20 Neigh | 0.031916 | 0.031916 | 0.031916 | 0.0 | 1.93 Comm | 0.037344 | 0.037344 | 0.037344 | 0.0 | 2.26 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00098395 | 0.00098395 | 0.00098395 | 0.0 | 0.06 Other | | 0.1083 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 851931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851931 -380.76616 -380.76616 64.885168 -332.96453 453.51361 74.106427 -380.76616 0 852000 -380.76629 -380.76629 -1.3694157 4.922195 -4.1922006 -4.8382414 -380.76629 0 852100 -380.76629 -380.76629 0.068689054 0.059270858 -0.11511638 0.26191269 -380.76629 0 852200 -380.76629 -380.76629 -0.52699129 -0.75153591 -0.7251734 -0.10426456 -380.76629 0 852300 -380.76629 -380.76629 -0.034689813 -0.052760811 0.027327179 -0.078635808 -380.76629 0 852400 -380.76629 -380.76629 0.00034957458 -0.0020621191 -0.0017325903 0.0048434331 -380.76629 0 852500 -380.76629 -380.76629 0.00031154692 0.0003143392 0.00031278076 0.00030752081 -380.76629 0 852600 -380.76629 -380.76629 0.00014251719 9.3033631e-05 0.00028925182 4.5266113e-05 -380.76629 0 852700 -380.76629 -380.76629 4.6882938e-08 2.5614709e-07 2.1172182e-07 -3.272201e-07 -380.76629 0 852794 -380.76629 -380.76629 -1.6915215e-10 9.806029e-10 2.1942501e-09 -3.6823094e-09 -380.76629 0 Loop time of 1.54181 on 1 procs for 863 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.766155021 -380.766291152 -380.766291152 Force two-norm initial, final = 0.49534 5.23716e-12 Force max component initial, final = 0.395701 3.21298e-12 Final line search alpha, max atom move = 1 3.21298e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3956 | 1.3956 | 1.3956 | 0.0 | 90.51 Neigh | 0.0074332 | 0.0074332 | 0.0074332 | 0.0 | 0.48 Comm | 0.033972 | 0.033972 | 0.033972 | 0.0 | 2.20 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.0009346 | 0.0009346 | 0.0009346 | 0.0 | 0.06 Other | | 0.1037 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 852794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852794 -380.733 -380.733 237.45131 -68.61035 532.4758 248.48848 -380.733 0 852800 -380.73315 -380.73315 -24.743849 -17.383913 23.106623 -79.954258 -380.73315 0 852900 -380.73321 -380.73321 4.645068 3.3111895 3.3772345 7.24678 -380.73321 0 853000 -380.73321 -380.73321 2.3867059 0.76264022 2.186857 4.2106206 -380.73321 0 853100 -380.73321 -380.73321 -0.0091003997 -0.97025665 -0.34120838 1.2841638 -380.73321 0 853200 -380.73321 -380.73321 0.051387538 -0.011690957 0.16759316 -0.0017395854 -380.73321 0 853300 -380.73321 -380.73321 0.0096213176 -0.056404399 0.052849714 0.032418638 -380.73321 0 853400 -380.73321 -380.73321 0.0026669775 -0.0033001695 0.014828259 -0.0035271571 -380.73321 0 853500 -380.73321 -380.73321 0.00066154161 0.00056460818 0.0007310759 0.00068894073 -380.73321 0 853583 -380.73321 -380.73321 6.9586376e-06 4.9508834e-06 -4.7002626e-06 2.0625292e-05 -380.73321 0 Loop time of 1.42804 on 1 procs for 789 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.732995407 -380.733214809 -380.733214809 Force two-norm initial, final = 0.517285 1.90212e-08 Force max component initial, final = 0.464618 1.79988e-08 Final line search alpha, max atom move = 1 1.79988e-08 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2745 | 1.2745 | 1.2745 | 0.0 | 89.25 Neigh | 0.025248 | 0.025248 | 0.025248 | 0.0 | 1.77 Comm | 0.032119 | 0.032119 | 0.032119 | 0.0 | 2.25 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.00083613 | 0.00083613 | 0.00083613 | 0.0 | 0.06 Other | | 0.09513 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 853583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853583 -380.68072 -380.68072 365.71254 121.29334 560.12655 415.71773 -380.68072 0 853600 -380.68115 -380.68115 -8.3363535 -1.5136578 -5.5625201 -17.932883 -380.68115 0 853700 -380.68124 -380.68124 -0.47213136 2.1679201 -1.4555898 -2.1287244 -380.68124 0 853800 -380.68124 -380.68124 1.8828571 2.5329502 0.62198173 2.4936393 -380.68124 0 853900 -380.68124 -380.68124 0.20431751 1.1513027 -0.047610237 -0.49073988 -380.68124 0 854000 -380.68124 -380.68124 0.075770174 0.0088450776 0.10288514 0.1155803 -380.68124 0 854100 -380.68124 -380.68124 0.043990562 0.09529569 0.024800154 0.011875841 -380.68124 0 854200 -380.68124 -380.68124 0.00045100929 0.00064622891 0.00015449203 0.00055230692 -380.68124 0 854236 -380.68124 -380.68124 0.0011406933 0.00079716694 0.0019003419 0.00072457117 -380.68124 0 Loop time of 1.18222 on 1 procs for 653 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.680719889 -380.681240616 -380.681240616 Force two-norm initial, final = 0.621243 1.90885e-06 Force max component initial, final = 0.488827 1.65849e-06 Final line search alpha, max atom move = 1 1.65849e-06 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0487 | 1.0487 | 1.0487 | 0.0 | 88.70 Neigh | 0.029927 | 0.029927 | 0.029927 | 0.0 | 2.53 Comm | 0.026588 | 0.026588 | 0.026588 | 0.0 | 2.25 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.06 Other | | 0.07618 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 854236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854236 -380.61773 -380.61773 403.64482 129.56887 520.19846 561.16712 -380.61773 0 854300 -380.61882 -380.61882 -12.874153 -3.8489735 -15.152791 -19.620695 -380.61882 0 854400 -380.61884 -380.61884 0.30755947 0.1169648 -0.06539514 0.87110875 -380.61884 0 854500 -380.61884 -380.61884 0.046280613 0.068382523 0.031451413 0.039007903 -380.61884 0 854600 -380.61884 -380.61884 -0.00049605685 -0.00071087993 0.0010056735 -0.0017829641 -380.61884 0 854700 -380.61884 -380.61884 -6.5440676e-05 -0.0002784727 7.3077088e-05 9.0735828e-06 -380.61884 0 854800 -380.61884 -380.61884 -1.4090556e-06 -2.2869832e-06 -2.503449e-06 5.6326548e-07 -380.61884 0 854900 -380.61884 -380.61884 -1.2469585e-08 1.2225497e-08 -2.7381903e-08 -2.2252348e-08 -380.61884 0 854901 -380.61884 -380.61884 -2.4113658e-07 -4.6725456e-07 -5.0572985e-07 2.4957467e-07 -380.61884 0 Loop time of 1.21001 on 1 procs for 665 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.617734062 -380.618842364 -380.618842364 Force two-norm initial, final = 0.685052 6.40537e-10 Force max component initial, final = 0.48986 4.41523e-10 Final line search alpha, max atom move = 1 4.41523e-10 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0636 | 1.0636 | 1.0636 | 0.0 | 87.90 Neigh | 0.039579 | 0.039579 | 0.039579 | 0.0 | 3.27 Comm | 0.027124 | 0.027124 | 0.027124 | 0.0 | 2.24 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.01 Modify | 0.00073528 | 0.00073528 | 0.00073528 | 0.0 | 0.06 Other | | 0.07877 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 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 : 854901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854901 -380.55273 -380.55273 251.56949 -210.57454 411.76978 553.51324 -380.55273 0 855000 -380.55394 -380.55394 6.0565167 3.1955099 -18.533653 33.507693 -380.55394 0 855100 -380.55395 -380.55395 1.8486403 2.1575276 -0.089530667 3.477924 -380.55395 0 855200 -380.55395 -380.55395 0.13703083 0.26295625 0.86324168 -0.71510543 -380.55395 0 855300 -380.55395 -380.55395 0.46001701 0.5478788 0.44137878 0.39079346 -380.55395 0 855400 -380.55395 -380.55395 -4.9902306e-06 -0.0016436588 -0.00047304362 0.0021017318 -380.55395 0 855500 -380.55395 -380.55395 0.00079077431 0.00080394604 0.00046400427 0.0011043726 -380.55395 0 855554 -380.55395 -380.55395 -7.1454006e-05 -8.4617503e-05 8.3269997e-06 -0.00013807151 -380.55395 0 Loop time of 1.2077 on 1 procs for 653 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.552728866 -380.553945699 -380.553945699 Force two-norm initial, final = 0.638339 1.45847e-07 Force max component initial, final = 0.483321 1.20554e-07 Final line search alpha, max atom move = 1 1.20554e-07 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0301 | 1.0301 | 1.0301 | 0.0 | 85.29 Neigh | 0.072625 | 0.072625 | 0.072625 | 0.0 | 6.01 Comm | 0.028743 | 0.028743 | 0.028743 | 0.0 | 2.38 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00067973 | 0.00067973 | 0.00067973 | 0.0 | 0.06 Other | | 0.07541 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36042 ave 36042 max 36042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36042 Ave neighs/atom = 310.707 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 : 855554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855554 -380.49001 -380.49001 73.509995 -523.61752 293.82904 450.31847 -380.49001 0 855600 -380.49088 -380.49088 3.1032288 18.031277 15.582386 -24.303977 -380.49088 0 855700 -380.49091 -380.49091 -0.44811337 -0.29048742 -1.243676 0.18982327 -380.49091 0 855800 -380.49091 -380.49091 -0.25300188 0.21778431 -0.64619836 -0.33059158 -380.49091 0 855900 -380.49091 -380.49091 0.0005237965 -0.0051303691 0.0020161912 0.0046855673 -380.49091 0 856000 -380.49091 -380.49091 6.5442815e-07 -1.921202e-08 2.6366751e-06 -6.5417859e-07 -380.49091 0 856100 -380.49091 -380.49091 6.9159387e-08 1.6080084e-07 -5.2070329e-08 9.874765e-08 -380.49091 0 856200 -380.49091 -380.49091 -9.2850965e-09 -7.9524923e-09 -1.9194404e-08 -7.0839332e-10 -380.49091 0 856230 -380.49091 -380.49091 1.4259135e-09 4.6306203e-09 3.831963e-09 -4.1848427e-09 -380.49091 0 Loop time of 1.23552 on 1 procs for 676 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.490014491 -380.490912014 -380.490912014 Force two-norm initial, final = 0.660456 6.65423e-12 Force max component initial, final = 0.457306 4.04605e-12 Final line search alpha, max atom move = 1 4.04605e-12 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0913 | 1.0913 | 1.0913 | 0.0 | 88.33 Neigh | 0.033108 | 0.033108 | 0.033108 | 0.0 | 2.68 Comm | 0.028719 | 0.028719 | 0.028719 | 0.0 | 2.32 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 0.06 Other | | 0.0815 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36022 ave 36022 max 36022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36022 Ave neighs/atom = 310.534 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 : 856230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856230 -380.43739 -380.43739 19.409598 -489.19307 193.34498 354.07689 -380.43739 0 856300 -380.43794 -380.43794 -16.295824 -21.156559 -35.077153 7.3462408 -380.43794 0 856400 -380.43797 -380.43797 3.0007807 -1.9500155 3.6856104 7.2667472 -380.43797 0 856500 -380.43797 -380.43797 -0.035328002 -0.071067164 -0.0070850084 -0.027831833 -380.43797 0 856600 -380.43797 -380.43797 -0.0019704839 -0.004503484 0.0001633933 -0.0015713611 -380.43797 0 856700 -380.43797 -380.43797 0.00017372392 -0.0029611213 0.00097117647 0.0025111166 -380.43797 0 856800 -380.43797 -380.43797 3.7030662e-05 0.00012707235 7.8446832e-05 -9.4427199e-05 -380.43797 0 856900 -380.43797 -380.43797 7.1269536e-06 9.3157063e-06 -5.9867537e-05 7.1932692e-05 -380.43797 0 856938 -380.43797 -380.43797 3.5999535e-07 8.6025912e-06 -4.946691e-06 -2.5759142e-06 -380.43797 0 Loop time of 1.30025 on 1 procs for 708 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.437393495 -380.437969399 -380.437969399 Force two-norm initial, final = 0.557155 1.16275e-08 Force max component initial, final = 0.427278 7.51655e-09 Final line search alpha, max atom move = 1 7.51655e-09 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1206 | 1.1206 | 1.1206 | 0.0 | 86.18 Neigh | 0.063504 | 0.063504 | 0.063504 | 0.0 | 4.88 Comm | 0.03071 | 0.03071 | 0.03071 | 0.0 | 2.36 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.06 Other | | 0.08454 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35986 ave 35986 max 35986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35986 Ave neighs/atom = 310.224 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856938 -380.40471 -380.40471 8.9287855 -289.90398 88.442161 228.24817 -380.40471 0 857000 -380.40492 -380.40492 13.769005 26.847248 6.2117673 8.2479998 -380.40492 0 857100 -380.40493 -380.40493 -0.77696653 -0.36119554 -1.4708354 -0.49886863 -380.40493 0 857200 -380.40493 -380.40493 -0.050071707 -0.08309511 -0.17506843 0.10794842 -380.40493 0 857300 -380.40493 -380.40493 -0.0023950197 -0.0067977594 0.00087584799 -0.0012631478 -380.40493 0 857400 -380.40493 -380.40493 4.3961215e-05 0.0002324042 -0.00010245399 1.9334337e-06 -380.40493 0 857500 -380.40493 -380.40493 -1.8335918e-07 -4.0870573e-07 -1.569505e-07 1.5578707e-08 -380.40493 0 857581 -380.40493 -380.40493 3.9066487e-09 3.6170278e-09 5.8389384e-09 2.2639798e-09 -380.40493 0 Loop time of 1.18983 on 1 procs for 643 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.404705386 -380.404934098 -380.404934098 Force two-norm initial, final = 0.333364 1.18462e-11 Force max component initial, final = 0.253225 5.10011e-12 Final line search alpha, max atom move = 1 5.10011e-12 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0525 | 1.0525 | 1.0525 | 0.0 | 88.45 Neigh | 0.028608 | 0.028608 | 0.028608 | 0.0 | 2.40 Comm | 0.026814 | 0.026814 | 0.026814 | 0.0 | 2.25 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.06 Other | | 0.0811 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 Neighbor list builds = 40 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 857581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857581 -380.39794 -380.39794 -6.3359078 -48.675442 -26.026056 55.693775 -380.39794 0 857600 -380.39797 -380.39797 -2.6142324 5.9209698 -9.1798032 -4.5838639 -380.39797 0 857700 -380.39797 -380.39797 -2.4316093 -4.6903557 -1.5067922 -1.09768 -380.39797 0 857800 -380.39798 -380.39798 -2.6333476 -1.3898484 -3.7756711 -2.7345233 -380.39798 0 857900 -380.39798 -380.39798 0.32776885 0.87014663 0.11259127 0.00056865494 -380.39798 0 858000 -380.39798 -380.39798 -0.68842848 -0.7302902 -1.1047968 -0.23019844 -380.39798 0 858100 -380.39798 -380.39798 -0.032993375 -0.031162157 -0.022378392 -0.045439576 -380.39798 0 858200 -380.39798 -380.39798 -3.9249295e-05 -0.00035799557 -0.0002619382 0.00050218589 -380.39798 0 858300 -380.39798 -380.39798 -5.2339761e-08 6.0583118e-05 -5.1459627e-05 -9.2805099e-06 -380.39798 0 858400 -380.39798 -380.39798 1.7719218e-08 -3.4136952e-08 1.8228544e-08 6.9066063e-08 -380.39798 0 858485 -380.39798 -380.39798 -6.8681958e-09 -8.3521923e-09 -7.9309532e-09 -4.3214418e-09 -380.39798 0 Loop time of 1.54543 on 1 procs for 904 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.397944371 -380.397977165 -380.397977165 Force two-norm initial, final = 0.0698655 1.43176e-11 Force max component initial, final = 0.048649 7.2959e-12 Final line search alpha, max atom move = 1 7.2959e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3929 | 1.3929 | 1.3929 | 0.0 | 90.13 Neigh | 0.015964 | 0.015964 | 0.015964 | 0.0 | 1.03 Comm | 0.034385 | 0.034385 | 0.034385 | 0.0 | 2.22 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00092125 | 0.00092125 | 0.00092125 | 0.0 | 0.06 Other | | 0.1011 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 858485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858485 -380.41733 -380.41733 -37.003537 185.36164 -142.60543 -153.76682 -380.41733 0 858500 -380.41748 -380.41748 -50.863403 -45.291839 -74.478459 -32.819913 -380.41748 0 858600 -380.41751 -380.41751 0.80482319 -1.9972422 2.2662406 2.1454712 -380.41751 0 858700 -380.41751 -380.41751 -0.39028108 -0.4398017 -0.79170209 0.060660543 -380.41751 0 858727 -380.41751 -380.41751 0.025112097 0.019593968 -0.028275396 0.08401772 -380.41751 0 Loop time of 0.435053 on 1 procs for 242 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.417334802 -380.417514742 -380.417514742 Force two-norm initial, final = 0.247482 9.47656e-05 Force max component initial, final = 0.161915 7.33939e-05 Final line search alpha, max atom move = 1 7.33939e-05 Iterations, force evaluations = 242 484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3764 | 0.3764 | 0.3764 | 0.0 | 86.52 Neigh | 0.020145 | 0.020145 | 0.020145 | 0.0 | 4.63 Comm | 0.01012 | 0.01012 | 0.01012 | 0.0 | 2.33 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.06 Other | | 0.02808 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 Neighbor list builds = 28 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 : 858727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858727 -380.45785 -380.45785 -89.706107 361.26927 -255.92712 -374.46047 -380.45785 0 858800 -380.45847 -380.45847 -29.737471 -44.268233 -34.635259 -10.30892 -380.45847 0 858900 -380.45849 -380.45849 2.3669086 5.6145276 4.9779418 -3.4917437 -380.45849 0 859000 -380.4585 -380.4585 -1.2515181 1.4218195 0.87491915 -6.0512931 -380.4585 0 859100 -380.4585 -380.4585 0.27755917 1.5012288 -0.24978278 -0.41876851 -380.4585 0 859200 -380.4585 -380.4585 0.0049299778 -0.0020162155 -0.0080359555 0.024842104 -380.4585 0 859300 -380.4585 -380.4585 0.0011728503 0.0012337239 0.00047249366 0.0018123334 -380.4585 0 859400 -380.4585 -380.4585 2.5328178e-05 -0.00015034804 4.2504399e-05 0.00018382817 -380.4585 0 859500 -380.4585 -380.4585 9.2638169e-08 2.9692124e-07 3.2400499e-07 -3.4301172e-07 -380.4585 0 859561 -380.4585 -380.4585 -4.2779857e-09 5.819851e-09 -8.0262836e-09 -1.0627524e-08 -380.4585 0 Loop time of 1.5533 on 1 procs for 834 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.457852871 -380.45849757 -380.45849757 Force two-norm initial, final = 0.511339 1.94561e-11 Force max component initial, final = 0.327079 9.28394e-12 Final line search alpha, max atom move = 1 9.28394e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3047 | 1.3047 | 1.3047 | 0.0 | 84.00 Neigh | 0.11092 | 0.11092 | 0.11092 | 0.0 | 7.14 Comm | 0.039125 | 0.039125 | 0.039125 | 0.0 | 2.52 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.05 Other | | 0.09749 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 Neighbor list builds = 156 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 859561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859561 -380.51185 -380.51185 -207.51956 333.73287 -373.57572 -582.71582 -380.51185 0 859600 -380.51302 -380.51302 -2.4510166 -4.1269952 -6.2858153 3.0597607 -380.51302 0 859700 -380.51308 -380.51308 -13.102028 -12.568197 -13.293347 -13.44454 -380.51308 0 859800 -380.51308 -380.51308 -4.6410495 -4.1838485 -4.5798113 -5.1594887 -380.51308 0 859900 -380.51308 -380.51308 1.397092 1.3647761 1.3514844 1.4750156 -380.51308 0 860000 -380.51308 -380.51308 0.045177955 0.030223928 0.073805771 0.031504166 -380.51308 0 860100 -380.51308 -380.51308 0.005450977 0.013513391 0.0013510435 0.0014884966 -380.51308 0 860159 -380.51308 -380.51308 -0.01243798 -0.025068158 -0.0056225737 -0.0066232081 -380.51308 0 Loop time of 1.09976 on 1 procs for 598 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.511845254 -380.513084045 -380.513084045 Force two-norm initial, final = 0.678706 2.35688e-05 Force max component initial, final = 0.508934 2.18844e-05 Final line search alpha, max atom move = 1 2.18844e-05 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9563 | 0.9563 | 0.9563 | 0.0 | 86.96 Neigh | 0.042881 | 0.042881 | 0.042881 | 0.0 | 3.90 Comm | 0.025477 | 0.025477 | 0.025477 | 0.0 | 2.32 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00066829 | 0.00066829 | 0.00066829 | 0.0 | 0.06 Other | | 0.0743 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 860159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860159 -380.57366 -380.57366 -411.30403 14.141092 -506.90926 -741.14393 -380.57366 0 860200 -380.57519 -380.57519 -0.94198305 29.446429 6.0419393 -38.314318 -380.57519 0 860300 -380.57535 -380.57535 8.6181842 12.356703 16.307306 -2.8094567 -380.57535 0 860400 -380.57536 -380.57536 -0.63335687 -1.9820419 -3.5530724 3.6350437 -380.57536 0 860500 -380.57536 -380.57536 -0.20145073 0.4875474 1.0390132 -2.1309127 -380.57536 0 860600 -380.57536 -380.57536 -1.2002888 -1.4065396 -1.5599443 -0.63438247 -380.57536 0 860700 -380.57536 -380.57536 -0.042328892 -0.076434152 -0.23172562 0.18117309 -380.57536 0 860800 -380.57536 -380.57536 -0.10549067 -0.14471783 -0.16121298 -0.010541211 -380.57536 0 860900 -380.57536 -380.57536 0.28498693 0.45151224 0.28052054 0.12292802 -380.57536 0 861000 -380.57536 -380.57536 0.0533914 0.040022987 0.1364779 -0.016326692 -380.57536 0 861100 -380.57536 -380.57536 0.010670879 0.012044827 0.011053661 0.0089141492 -380.57536 0 861200 -380.57536 -380.57536 0.00060204255 -0.0011682294 0.00010107137 0.0028732857 -380.57536 0 861300 -380.57536 -380.57536 3.8338871e-08 1.027245e-06 -1.7431957e-06 8.3096739e-07 -380.57536 0 861400 -380.57536 -380.57536 4.0937452e-09 4.818066e-10 -7.0648157e-10 1.2505911e-08 -380.57536 0 861420 -380.57536 -380.57536 -5.8928517e-10 -2.22894e-09 -3.3907857e-09 3.8518702e-09 -380.57536 0 Loop time of 2.27503 on 1 procs for 1261 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.573663413 -380.575361088 -380.575361088 Force two-norm initial, final = 0.794521 5.65563e-12 Force max component initial, final = 0.647192 3.36355e-12 Final line search alpha, max atom move = 1 3.36355e-12 Iterations, force evaluations = 1261 2522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9344 | 1.9344 | 1.9344 | 0.0 | 85.03 Neigh | 0.13794 | 0.13794 | 0.13794 | 0.0 | 6.06 Comm | 0.055534 | 0.055534 | 0.055534 | 0.0 | 2.44 Output | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.01 Modify | 0.0013535 | 0.0013535 | 0.0013535 | 0.0 | 0.06 Other | | 0.1455 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 Neighbor list builds = 190 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 861420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861420 -380.63692 -380.63692 -459.5288 -106.95661 -604.28059 -667.34918 -380.63692 0 861500 -380.63807 -380.63807 0.89192497 0.97600661 -3.6157281 5.3154964 -380.63807 0 861600 -380.63808 -380.63808 1.4121603 4.2725352 2.3492389 -2.3852933 -380.63808 0 861700 -380.63808 -380.63808 -0.072864097 -0.32527278 -0.042676462 0.14935695 -380.63808 0 861800 -380.63808 -380.63808 0.00023943491 0.0042665735 -0.0058003663 0.0022520974 -380.63808 0 861900 -380.63808 -380.63808 -9.332361e-05 0.00081217677 -0.00066244625 -0.00042970135 -380.63808 0 862000 -380.63808 -380.63808 -3.4144647e-06 -7.1511875e-06 2.5834414e-06 -5.675648e-06 -380.63808 0 862064 -380.63808 -380.63808 -2.8988891e-07 -1.0555876e-07 2.2586367e-07 -9.8997164e-07 -380.63808 0 Loop time of 1.15148 on 1 procs for 644 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.636922813 -380.638082621 -380.638082621 Force two-norm initial, final = 0.798754 9.0687e-10 Force max component initial, final = 0.582584 8.64136e-10 Final line search alpha, max atom move = 1 8.64136e-10 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0022 | 1.0022 | 1.0022 | 0.0 | 87.03 Neigh | 0.047395 | 0.047395 | 0.047395 | 0.0 | 4.12 Comm | 0.027135 | 0.027135 | 0.027135 | 0.0 | 2.36 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.06 Other | | 0.07394 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 862064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862064 -380.68786 -380.68786 -335.8806 63.394464 -630.63709 -440.39916 -380.68786 0 862100 -380.6883 -380.6883 9.5483139 2.6906153 23.331997 2.6223294 -380.6883 0 862200 -380.68834 -380.68834 3.453318 2.8736576 4.2160712 3.2702252 -380.68834 0 862300 -380.68834 -380.68834 0.24731529 0.30072946 -0.9176995 1.3589159 -380.68834 0 862400 -380.68834 -380.68834 -0.1332069 0.78422518 0.29290527 -1.4767511 -380.68834 0 862500 -380.68834 -380.68834 -0.014643911 -0.021771956 -0.011094479 -0.011065298 -380.68834 0 862600 -380.68834 -380.68834 -0.0015545297 -0.00050943757 0.00045318647 -0.0046073379 -380.68834 0 862670 -380.68834 -380.68834 -1.620442e-05 0.00029143814 -0.00026242578 -7.762562e-05 -380.68834 0 Loop time of 1.09629 on 1 procs for 606 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.687858218 -380.68833932 -380.68833932 Force two-norm initial, final = 0.676336 3.49683e-07 Force max component initial, final = 0.550374 2.5424e-07 Final line search alpha, max atom move = 1 2.5424e-07 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95408 | 0.95408 | 0.95408 | 0.0 | 87.03 Neigh | 0.043323 | 0.043323 | 0.043323 | 0.0 | 3.95 Comm | 0.0259 | 0.0259 | 0.0259 | 0.0 | 2.36 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.06 Other | | 0.07215 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 862670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862670 -380.71547 -380.71547 -166.59116 308.16657 -594.64466 -213.29538 -380.71547 0 862700 -380.71571 -380.71571 12.674907 20.10687 18.024138 -0.10628918 -380.71571 0 862800 -380.71571 -380.71571 0.8396522 4.6035232 -0.52349506 -1.5610715 -380.71571 0 862900 -380.71571 -380.71571 -1.4150988 1.1590083 0.83624393 -6.2405485 -380.71571 0 863000 -380.71571 -380.71571 0.93306861 -0.060575561 1.2467587 1.6130227 -380.71571 0 863100 -380.71571 -380.71571 -0.36674593 -1.3352112 -0.2178351 0.45280852 -380.71571 0 863200 -380.71571 -380.71571 -0.00014095923 -0.0011060754 -0.0011181371 0.0018013348 -380.71571 0 863300 -380.71571 -380.71571 -1.3953083e-06 -4.7948334e-05 -1.1674643e-05 5.5437052e-05 -380.71571 0 863400 -380.71571 -380.71571 2.0493077e-07 1.1745443e-07 2.2060836e-07 2.7672953e-07 -380.71571 0 863471 -380.71571 -380.71571 -1.1134148e-08 -3.7273081e-11 -3.9784272e-09 -2.9386743e-08 -380.71571 0 Loop time of 1.34067 on 1 procs for 801 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.7154742 -380.715714056 -380.715714056 Force two-norm initial, final = 0.61398 2.98599e-11 Force max component initial, final = 0.518855 2.56398e-11 Final line search alpha, max atom move = 1 2.56398e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2135 | 1.2135 | 1.2135 | 0.0 | 90.51 Neigh | 0.0062242 | 0.0062242 | 0.0062242 | 0.0 | 0.46 Comm | 0.029699 | 0.029699 | 0.029699 | 0.0 | 2.22 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 0.06 Other | | 0.09028 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 863471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863471 -380.71464 -380.71464 14.298382 546.31676 -514.90341 11.481798 -380.71464 0 863500 -380.71485 -380.71485 7.8260724 3.9569971 6.2401058 13.281114 -380.71485 0 863600 -380.71486 -380.71486 0.71912638 1.6060359 1.2705846 -0.71924137 -380.71486 0 863700 -380.71486 -380.71486 0.083460061 -0.094352896 0.11852503 0.22620805 -380.71486 0 863800 -380.71486 -380.71486 0.014162641 0.022557943 0.01541475 0.0045152296 -380.71486 0 863900 -380.71486 -380.71486 0.00035042804 0.010877929 -0.0072353949 -0.0025912502 -380.71486 0 864000 -380.71486 -380.71486 -2.9914321e-05 -0.00012754964 1.8861698e-05 1.8944978e-05 -380.71486 0 864063 -380.71486 -380.71486 5.3936731e-07 1.0871096e-06 -1.2676541e-07 6.5775775e-07 -380.71486 0 Loop time of 0.999594 on 1 procs for 592 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.714642798 -380.714857079 -380.714857079 Force two-norm initial, final = 0.655193 2.248e-09 Force max component initial, final = 0.476637 9.4807e-10 Final line search alpha, max atom move = 1 9.4807e-10 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89948 | 0.89948 | 0.89948 | 0.0 | 89.98 Neigh | 0.0073116 | 0.0073116 | 0.0073116 | 0.0 | 0.73 Comm | 0.022714 | 0.022714 | 0.022714 | 0.0 | 2.27 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.01 Modify | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 0.06 Other | | 0.06932 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 864063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864063 -380.68333 -380.68333 170.72725 701.0604 -416.53157 227.65291 -380.68333 0 864100 -380.68365 -380.68365 -4.5107975 28.021395 -19.705096 -21.848691 -380.68365 0 864200 -380.68366 -380.68366 1.5634395 1.6395091 1.4251774 1.6256321 -380.68366 0 864300 -380.68366 -380.68366 -0.081499789 -0.18483712 -0.16083096 0.10116871 -380.68366 0 864400 -380.68366 -380.68366 0.12572755 0.15483452 0.21840717 0.0039409733 -380.68366 0 864427 -380.68366 -380.68366 -0.0099350116 -0.029006804 0.0056166597 -0.0064148908 -380.68366 0 Loop time of 0.619172 on 1 procs for 364 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.683333779 -380.683656431 -380.683656431 Force two-norm initial, final = 0.739271 4.73569e-05 Force max component initial, final = 0.61165 2.52985e-05 Final line search alpha, max atom move = 1 2.52985e-05 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54356 | 0.54356 | 0.54356 | 0.0 | 87.79 Neigh | 0.020142 | 0.020142 | 0.020142 | 0.0 | 3.25 Comm | 0.014347 | 0.014347 | 0.014347 | 0.0 | 2.32 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00037861 | 0.00037861 | 0.00037861 | 0.0 | 0.06 Other | | 0.04064 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 864427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864427 -380.62102 -380.62102 262.59674 706.17671 -321.99918 403.61268 -380.62102 0 864500 -380.62152 -380.62152 13.222704 6.7619735 26.165767 6.740373 -380.62152 0 864600 -380.62153 -380.62153 1.3311386 3.9625637 0.56410077 -0.53324861 -380.62153 0 864700 -380.62153 -380.62153 0.9790298 0.16117772 -0.0067604804 2.7826722 -380.62153 0 864800 -380.62153 -380.62153 0.061965634 -0.031454412 0.046017196 0.17133412 -380.62153 0 864900 -380.62153 -380.62153 -0.090670051 -0.038738483 -0.12629059 -0.10698108 -380.62153 0 865000 -380.62153 -380.62153 -0.0049073775 -0.0025598811 -0.0060312794 -0.0061309719 -380.62153 0 865100 -380.62153 -380.62153 5.5996196e-05 7.1650235e-05 -0.00016559038 0.00026192873 -380.62153 0 865200 -380.62153 -380.62153 -1.7786713e-08 -2.2840974e-08 -1.1003475e-08 -1.9515689e-08 -380.62153 0 865223 -380.62153 -380.62153 -2.9846687e-08 -3.6056278e-08 -2.6805771e-08 -2.6678012e-08 -380.62153 0 Loop time of 1.38773 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 = -380.621023026 -380.621530297 -380.621530297 Force two-norm initial, final = 0.765119 4.95348e-11 Force max component initial, final = 0.61618 3.14531e-11 Final line search alpha, max atom move = 1 3.14531e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2168 | 1.2168 | 1.2168 | 0.0 | 87.69 Neigh | 0.045042 | 0.045042 | 0.045042 | 0.0 | 3.25 Comm | 0.032377 | 0.032377 | 0.032377 | 0.0 | 2.33 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00087643 | 0.00087643 | 0.00087643 | 0.0 | 0.06 Other | | 0.09241 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 865223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865223 -380.52838 -380.52838 281.46254 573.4008 -246.40629 517.39311 -380.52838 0 865300 -380.52911 -380.52911 2.6030959 -4.6973949 -0.45588346 12.962566 -380.52911 0 865400 -380.52912 -380.52912 1.0024839 1.8252685 2.937199 -1.7550158 -380.52912 0 865500 -380.52912 -380.52912 -0.12150664 -0.76690757 0.31128353 0.091104127 -380.52912 0 865600 -380.52912 -380.52912 0.012632921 0.024208359 0.026899362 -0.013208958 -380.52912 0 865700 -380.52912 -380.52912 0.016791269 0.020989852 0.010397212 0.018986742 -380.52912 0 865800 -380.52912 -380.52912 2.8868089e-05 -6.1453209e-05 3.163259e-05 0.00011642489 -380.52912 0 865900 -380.52912 -380.52912 1.5615234e-08 1.0982007e-07 1.2929445e-08 -7.5903817e-08 -380.52912 0 865952 -380.52912 -380.52912 4.2337364e-09 -2.3975438e-08 -4.0745183e-08 7.7421831e-08 -380.52912 0 Loop time of 1.27237 on 1 procs for 729 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.528380215 -380.529122222 -380.529122222 Force two-norm initial, final = 0.711568 8.06771e-11 Force max component initial, final = 0.500411 6.75671e-11 Final line search alpha, max atom move = 1 6.75671e-11 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1072 | 1.1072 | 1.1072 | 0.0 | 87.02 Neigh | 0.050687 | 0.050687 | 0.050687 | 0.0 | 3.98 Comm | 0.030313 | 0.030313 | 0.030313 | 0.0 | 2.38 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.06 Other | | 0.08324 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 865952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865952 -380.4078 -380.4078 232.72522 320.61709 -205.73181 583.29037 -380.4078 0 866000 -380.40886 -380.40886 7.3494703 0.64583645 22.577566 -1.1749914 -380.40886 0 866100 -380.4089 -380.4089 1.3864292 3.3196282 2.0783976 -1.2387383 -380.4089 0 866200 -380.4089 -380.4089 1.9568142 5.2416062 4.4898666 -3.8610302 -380.4089 0 866300 -380.4089 -380.4089 -0.064924657 -0.16001479 -0.25179282 0.21703364 -380.4089 0 866400 -380.4089 -380.4089 0.018403549 0.031493623 0.012786441 0.010930585 -380.4089 0 866500 -380.4089 -380.4089 0.0073347471 0.005522718 -0.015542856 0.032024379 -380.4089 0 866600 -380.4089 -380.4089 0.00030171732 0.0011554914 -0.0005875219 0.00033718244 -380.4089 0 866700 -380.4089 -380.4089 1.3496597e-05 2.5506911e-05 4.0992966e-05 -2.6010086e-05 -380.4089 0 866800 -380.4089 -380.4089 -2.1765977e-09 -8.4676752e-09 -3.3744361e-09 5.3123181e-09 -380.4089 0 866841 -380.4089 -380.4089 -1.9383619e-09 1.6945803e-08 5.803032e-09 -2.8563921e-08 -380.4089 0 Loop time of 1.54576 on 1 procs for 889 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.407795303 -380.408904452 -380.408904452 Force two-norm initial, final = 0.61666 2.95902e-11 Force max component initial, final = 0.509139 2.49306e-11 Final line search alpha, max atom move = 1 2.49306e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3347 | 1.3347 | 1.3347 | 0.0 | 86.35 Neigh | 0.071453 | 0.071453 | 0.071453 | 0.0 | 4.62 Comm | 0.037672 | 0.037672 | 0.037672 | 0.0 | 2.44 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.00095177 | 0.00095177 | 0.00095177 | 0.0 | 0.06 Other | | 0.1007 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5914 ave 5914 max 5914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 Neighbor list builds = 102 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 866841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866841 -380.26298 -380.26298 125.03188 -46.644814 -204.26579 626.00623 -380.26298 0 866900 -380.26466 -380.26466 -0.51113805 4.6579847 -24.45526 18.263861 -380.26466 0 867000 -380.26471 -380.26471 0.27931632 -4.2924108 2.7680334 2.3623264 -380.26471 0 867100 -380.26471 -380.26471 -0.023327277 -0.01319081 0.04383058 -0.1006216 -380.26471 0 867200 -380.26471 -380.26471 0.095364592 0.11456204 0.089448492 0.082083248 -380.26471 0 867300 -380.26471 -380.26471 0.00017202563 -0.0012507335 -0.00048517303 0.0022519834 -380.26471 0 867400 -380.26471 -380.26471 -4.4627551e-05 -0.0002121153 -0.00015454113 0.00023277378 -380.26471 0 867500 -380.26471 -380.26471 -0.00010474589 -0.0001234088 0.00010836227 -0.00029919115 -380.26471 0 867600 -380.26471 -380.26471 -9.6122789e-09 -1.1311108e-07 7.6347198e-08 7.9270447e-09 -380.26471 0 867700 -380.26471 -380.26471 2.9134683e-08 3.5197804e-08 3.372831e-08 1.8477934e-08 -380.26471 0 867701 -380.26471 -380.26471 6.1340225e-09 -4.7314499e-10 5.465675e-09 1.3409538e-08 -380.26471 0 Loop time of 1.52667 on 1 procs for 860 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.262984291 -380.264712473 -380.264712473 Force two-norm initial, final = 0.590979 1.31362e-11 Force max component initial, final = 0.546523 1.17044e-11 Final line search alpha, max atom move = 1 1.17044e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.333 | 1.333 | 1.333 | 0.0 | 87.31 Neigh | 0.055023 | 0.055023 | 0.055023 | 0.0 | 3.60 Comm | 0.036444 | 0.036444 | 0.036444 | 0.0 | 2.39 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00093794 | 0.00093794 | 0.00093794 | 0.0 | 0.06 Other | | 0.1011 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 867701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867701 -380.09939 -380.09939 42.97097 -359.97835 -184.40123 673.29249 -380.09939 0 867800 -380.10222 -380.10222 0.34417948 7.8278033 -4.8081231 -1.9871417 -380.10222 0 867900 -380.10222 -380.10222 -0.16052872 -1.7134279 0.93378571 0.29805603 -380.10222 0 868000 -380.10222 -380.10222 0.19077365 -0.17444544 -0.017202032 0.76396841 -380.10222 0 868100 -380.10222 -380.10222 -0.0022585218 -0.14550531 0.086924851 0.051804895 -380.10222 0 868200 -380.10222 -380.10222 -0.000666291 -0.0012718564 -0.0011101802 0.00038316354 -380.10222 0 868300 -380.10222 -380.10222 3.9759751e-05 3.6071286e-05 4.1565707e-05 4.1642261e-05 -380.10222 0 868400 -380.10222 -380.10222 -1.4990782e-07 -3.9594581e-08 -1.1687804e-07 -2.9325082e-07 -380.10222 0 Loop time of 1.23069 on 1 procs for 699 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.099394916 -380.102223605 -380.102223605 Force two-norm initial, final = 0.705329 2.86897e-10 Force max component initial, final = 0.587891 2.5597e-10 Final line search alpha, max atom move = 1 2.5597e-10 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0783 | 1.0783 | 1.0783 | 0.0 | 87.62 Neigh | 0.041847 | 0.041847 | 0.041847 | 0.0 | 3.40 Comm | 0.028513 | 0.028513 | 0.028513 | 0.0 | 2.32 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.06 Other | | 0.08113 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 868400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868400 -379.92608 -379.92608 48.330253 -465.29292 -104.26345 714.54712 -379.92608 0 868500 -379.93028 -379.93028 27.711063 12.206027 46.579119 24.348044 -379.93028 0 868600 -379.93032 -379.93032 0.86960021 -2.8201482 0.16018916 5.2687597 -379.93032 0 868700 -379.93033 -379.93033 4.4554288 5.012804 2.123562 6.2299203 -379.93033 0 868800 -379.93033 -379.93033 0.0049312515 0.014794317 -0.024975585 0.024975023 -379.93033 0 868900 -379.93033 -379.93033 0.00018607445 0.0025403243 -0.0013129141 -0.00066918683 -379.93033 0 868959 -379.93033 -379.93033 -0.00014514242 -0.00040499925 -2.3387703e-05 -7.0402974e-06 -379.93033 0 Loop time of 1.03024 on 1 procs for 559 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.926075022 -379.930328225 -379.930328225 Force two-norm initial, final = 0.776067 3.71546e-07 Force max component initial, final = 0.624006 3.53914e-07 Final line search alpha, max atom move = 1 3.53914e-07 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85904 | 0.85904 | 0.85904 | 0.0 | 83.38 Neigh | 0.080229 | 0.080229 | 0.080229 | 0.0 | 7.79 Comm | 0.02577 | 0.02577 | 0.02577 | 0.0 | 2.50 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.06 Other | | 0.06451 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 Neighbor list builds = 112 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 868959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868959 -379.75463 -379.75463 103.82206 -402.30736 -8.7778038 722.55134 -379.75463 0 869000 -379.75962 -379.75962 134.50119 43.899068 207.3792 152.2253 -379.75962 0 869100 -379.76004 -379.76004 -5.7069539 -13.232468 -0.57741738 -3.3109761 -379.76004 0 869200 -379.76004 -379.76004 -0.33823773 1.6863765 -9.9892989 7.2882092 -379.76004 0 869300 -379.76004 -379.76004 -0.72062359 -0.98938661 0.89685397 -2.0693381 -379.76004 0 869400 -379.76005 -379.76005 -0.026592997 -0.03962916 -0.025702491 -0.01444734 -379.76005 0 869500 -379.76005 -379.76005 -0.0082512093 -0.030392671 0.013517239 -0.0078781959 -379.76005 0 869600 -379.76005 -379.76005 -0.0014585983 -0.00039168168 -0.0021919486 -0.0017921647 -379.76005 0 869700 -379.76005 -379.76005 -2.7829938e-07 -1.5100799e-06 5.7793309e-07 9.7248625e-08 -379.76005 0 869800 -379.76005 -379.76005 2.2472911e-07 2.4484048e-07 2.4155189e-07 1.8779495e-07 -379.76005 0 869849 -379.76005 -379.76005 1.9115625e-09 3.1225995e-10 1.7508329e-09 3.6715946e-09 -379.76005 0 Loop time of 1.57608 on 1 procs for 890 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.754626982 -379.760045085 -379.760045085 Force two-norm initial, final = 0.755499 6.2977e-12 Force max component initial, final = 0.631151 3.20648e-12 Final line search alpha, max atom move = 1 3.20648e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.379 | 1.379 | 1.379 | 0.0 | 87.50 Neigh | 0.054864 | 0.054864 | 0.054864 | 0.0 | 3.48 Comm | 0.037236 | 0.037236 | 0.037236 | 0.0 | 2.36 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.00094032 | 0.00094032 | 0.00094032 | 0.0 | 0.06 Other | | 0.1038 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 80 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 869849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869849 -379.75093 -379.75093 9.4932531 13.081134 -27.026044 42.424669 -379.75093 0 869900 -379.75094 -379.75094 -1.1400686 3.1500802 -2.4704728 -4.0998132 -379.75094 0 870000 -379.75094 -379.75094 -0.99019149 -1.125895 -0.35455944 -1.4901201 -379.75094 0 870100 -379.75094 -379.75094 0.22414421 0.22529518 0.29098889 0.15614855 -379.75094 0 870200 -379.75094 -379.75094 -0.00099484217 -0.00040928 -0.00080300113 -0.0017722454 -379.75094 0 870300 -379.75094 -379.75094 -3.9154213e-06 -6.298931e-06 -1.3673103e-06 -4.0800225e-06 -379.75094 0 870400 -379.75094 -379.75094 7.2764979e-08 2.3169376e-08 1.0788633e-07 8.7239235e-08 -379.75094 0 870500 -379.75094 -379.75094 6.7918852e-09 7.4800212e-09 9.5002368e-09 3.3953976e-09 -379.75094 0 870506 -379.75094 -379.75094 -8.0935598e-09 -8.9022637e-09 -8.1582612e-09 -7.2201544e-09 -379.75094 0 Loop time of 1.08805 on 1 procs for 657 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.750928183 -379.750942415 -379.750942415 Force two-norm initial, final = 0.046499 1.2427e-11 Force max component initial, final = 0.037072 7.77923e-12 Final line search alpha, max atom move = 1 7.77923e-12 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98428 | 0.98428 | 0.98428 | 0.0 | 90.46 Neigh | 0.0058386 | 0.0058386 | 0.0058386 | 0.0 | 0.54 Comm | 0.024468 | 0.024468 | 0.024468 | 0.0 | 2.25 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.07 Other | | 0.0726 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 870506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870506 -379.58566 -379.58566 171.11535 -270.76089 69.914279 714.19266 -379.58566 0 870600 -379.59184 -379.59184 -3.717216 -10.328366 -2.1507871 1.3275056 -379.59184 0 870700 -379.59188 -379.59188 -0.61341656 -0.60842368 -0.47349917 -0.75832682 -379.59188 0 870800 -379.59188 -379.59188 -0.084565503 -0.081794102 -0.31822773 0.14632533 -379.59188 0 870900 -379.59188 -379.59188 -0.001243663 -0.0081775233 -0.0063079953 0.01075453 -379.59188 0 871000 -379.59188 -379.59188 4.2872003e-05 -1.077482e-05 0.00012945887 9.9319614e-06 -379.59188 0 871100 -379.59188 -379.59188 -1.0813614e-07 1.7411669e-07 -9.6470843e-08 -4.0205427e-07 -379.59188 0 871200 -379.59188 -379.59188 1.7449965e-08 2.3882824e-08 2.6745996e-08 1.7210748e-09 -379.59188 0 871300 -379.59188 -379.59188 1.6609183e-08 3.0244024e-08 3.1429388e-08 -1.1845863e-08 -379.59188 0 871339 -379.59188 -379.59188 2.9692231e-09 2.8685486e-09 2.7526181e-09 3.2865026e-09 -379.59188 0 Loop time of 1.51215 on 1 procs for 833 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.585658245 -379.591883505 -379.591883505 Force two-norm initial, final = 0.708349 4.65635e-12 Force max component initial, final = 0.624098 2.87165e-12 Final line search alpha, max atom move = 1 2.87165e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3131 | 1.3131 | 1.3131 | 0.0 | 86.84 Neigh | 0.063844 | 0.063844 | 0.063844 | 0.0 | 4.22 Comm | 0.035462 | 0.035462 | 0.035462 | 0.0 | 2.35 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00089836 | 0.00089836 | 0.00089836 | 0.0 | 0.06 Other | | 0.09867 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 91 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 871339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871339 -379.44695 -379.44695 171.33757 -171.4082 16.293035 669.12787 -379.44695 0 871400 -379.45231 -379.45231 -4.9282661 3.6988147 -76.059064 57.575451 -379.45231 0 871500 -379.45251 -379.45251 0.88766918 3.3533146 0.4797654 -1.1700724 -379.45251 0 871600 -379.45252 -379.45252 -2.1613781 -0.16785661 1.7472895 -8.0635671 -379.45252 0 871700 -379.45252 -379.45252 -0.24523338 -2.1476276 -0.7092108 2.1211382 -379.45252 0 871800 -379.45252 -379.45252 0.16586713 0.1610358 0.22734201 0.10922358 -379.45252 0 871900 -379.45252 -379.45252 -0.0076597772 -0.0068322736 0.019254296 -0.035401354 -379.45252 0 872000 -379.45252 -379.45252 7.3511758e-05 -0.00070650069 0.00013788447 0.00078915149 -379.45252 0 872100 -379.45252 -379.45252 3.1374936e-07 -3.4948544e-07 -7.5741782e-07 2.0481514e-06 -379.45252 0 872160 -379.45252 -379.45252 2.0990018e-07 3.2806883e-07 2.3953191e-09 2.9923638e-07 -379.45252 0 Loop time of 1.46576 on 1 procs for 821 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.446950216 -379.452518489 -379.452518489 Force two-norm initial, final = 0.639236 4.61714e-10 Force max component initial, final = 0.585019 2.87039e-10 Final line search alpha, max atom move = 1 2.87039e-10 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2709 | 1.2709 | 1.2709 | 0.0 | 86.70 Neigh | 0.064387 | 0.064387 | 0.064387 | 0.0 | 4.39 Comm | 0.034355 | 0.034355 | 0.034355 | 0.0 | 2.34 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.01 Modify | 0.00089121 | 0.00089121 | 0.00089121 | 0.0 | 0.06 Other | | 0.09503 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 Neighbor list builds = 87 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 : 872160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872160 -379.33184 -379.33184 128.38056 -130.42791 -111.18256 626.75215 -379.33184 0 872200 -379.33551 -379.33551 76.516334 140.73185 7.2389612 81.578194 -379.33551 0 872300 -379.33621 -379.33621 17.07434 25.508757 36.771836 -11.057572 -379.33621 0 872400 -379.33624 -379.33624 -6.0599783 -10.993581 -3.7829041 -3.4034502 -379.33624 0 872500 -379.33625 -379.33625 2.6761365 1.9035398 4.3016906 1.8231791 -379.33625 0 872600 -379.33625 -379.33625 -0.040498794 -0.060526839 0.040152113 -0.10112166 -379.33625 0 872700 -379.33625 -379.33625 -0.049527938 -0.059453358 -0.036990891 -0.052139564 -379.33625 0 872800 -379.33625 -379.33625 -0.00048161943 7.8552345e-05 -0.00017943906 -0.0013439716 -379.33625 0 872900 -379.33625 -379.33625 -0.00038521434 -0.00037240885 -0.00039910318 -0.000384131 -379.33625 0 872908 -379.33625 -379.33625 -0.00016865876 -0.00015352182 -0.00032571354 -2.6740933e-05 -379.33625 0 Loop time of 1.44 on 1 procs for 748 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.331843551 -379.336247383 -379.336247383 Force two-norm initial, final = 0.594161 3.16543e-07 Force max component initial, final = 0.548256 2.85056e-07 Final line search alpha, max atom move = 1 2.85056e-07 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1801 | 1.1801 | 1.1801 | 0.0 | 81.95 Neigh | 0.13131 | 0.13131 | 0.13131 | 0.0 | 9.12 Comm | 0.03684 | 0.03684 | 0.03684 | 0.0 | 2.56 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.0008204 | 0.0008204 | 0.0008204 | 0.0 | 0.06 Other | | 0.09072 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35828 ave 35828 max 35828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35828 Ave neighs/atom = 308.862 Neighbor list builds = 186 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 : 872908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872908 -379.2413 -379.2413 64.633374 -187.25468 -204.38926 585.54406 -379.2413 0 873000 -379.24443 -379.24443 0.48600021 -3.9163373 0.97757457 4.3967634 -379.24443 0 873100 -379.24445 -379.24445 2.9391762 1.9074406 4.3718542 2.5382339 -379.24445 0 873200 -379.24445 -379.24445 0.09739311 0.11639841 0.083469107 0.092311807 -379.24445 0 873300 -379.24445 -379.24445 -0.0079890823 -0.0073384229 -0.0079892283 -0.0086395956 -379.24445 0 873400 -379.24445 -379.24445 -2.1945758e-06 -4.5294928e-06 -4.6972263e-06 2.6429917e-06 -379.24445 0 873500 -379.24445 -379.24445 -9.3372109e-09 1.3703004e-07 -1.8107635e-08 -1.4693404e-07 -379.24445 0 873563 -379.24445 -379.24445 1.3752117e-08 1.3893792e-08 1.6231397e-08 1.1131161e-08 -379.24445 0 Loop time of 1.2068 on 1 procs for 655 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.241304977 -379.244448672 -379.244448672 Force two-norm initial, final = 0.581817 2.35132e-11 Force max component initial, final = 0.512449 1.42117e-11 Final line search alpha, max atom move = 1 1.42117e-11 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0367 | 1.0367 | 1.0367 | 0.0 | 85.90 Neigh | 0.061043 | 0.061043 | 0.061043 | 0.0 | 5.06 Comm | 0.02992 | 0.02992 | 0.02992 | 0.0 | 2.48 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.06 Other | | 0.0783 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35831 ave 35831 max 35831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35831 Ave neighs/atom = 308.888 Neighbor list builds = 79 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 873563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873563 -379.17394 -379.17394 -56.422443 -418.18035 -232.09897 481.012 -379.17394 0 873600 -379.17529 -379.17529 18.389886 5.2754569 22.458895 27.435307 -379.17529 0 873700 -379.17554 -379.17554 -0.3243291 0.28154698 -0.1701396 -1.0843947 -379.17554 0 873800 -379.17554 -379.17554 -0.42234121 -0.31336337 -0.46219273 -0.49146753 -379.17554 0 873900 -379.17554 -379.17554 -0.041798966 -0.18716839 0.069767633 -0.0079961398 -379.17554 0 874000 -379.17554 -379.17554 0.00030416962 0.0020681407 -0.0071459895 0.0059903577 -379.17554 0 874100 -379.17554 -379.17554 -4.3289324e-06 3.4175846e-06 -1.3801702e-05 -2.6026802e-06 -379.17554 0 874200 -379.17554 -379.17554 -7.2858861e-09 -1.3883229e-08 -9.8829607e-09 1.9085317e-09 -379.17554 0 874300 -379.17554 -379.17554 -1.4761646e-08 -6.5311516e-09 -3.6128937e-08 -1.6248512e-09 -379.17554 0 874400 -379.17554 -379.17554 1.9667834e-09 2.8666415e-09 2.8389945e-09 1.9471419e-10 -379.17554 0 874419 -379.17554 -379.17554 2.8526382e-10 -1.3324684e-10 -5.698064e-10 1.5588447e-09 -379.17554 0 Loop time of 1.51406 on 1 procs for 856 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.173943437 -379.175541079 -379.175541079 Force two-norm initial, final = 0.599263 2.03413e-12 Force max component initial, final = 0.421127 1.36437e-12 Final line search alpha, max atom move = 1 1.36437e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3306 | 1.3306 | 1.3306 | 0.0 | 87.88 Neigh | 0.047834 | 0.047834 | 0.047834 | 0.0 | 3.16 Comm | 0.034951 | 0.034951 | 0.034951 | 0.0 | 2.31 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.00091505 | 0.00091505 | 0.00091505 | 0.0 | 0.06 Other | | 0.09955 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 874419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874419 -379.12574 -379.12574 -147.87979 -568.22045 -207.76081 332.34189 -379.12574 0 874500 -379.12627 -379.12627 -4.7566907 -17.074224 15.155263 -12.351111 -379.12627 0 874600 -379.12633 -379.12633 0.35109575 3.1916433 0.80251591 -2.9408719 -379.12633 0 874700 -379.12634 -379.12634 1.5781172 1.6989198 1.6677584 1.3676736 -379.12634 0 874800 -379.12634 -379.12634 0.49883278 0.70999598 0.32331111 0.46319126 -379.12634 0 874900 -379.12634 -379.12634 0.001635038 0.001206903 0.00043651267 0.0032616982 -379.12634 0 875000 -379.12634 -379.12634 -8.2121544e-05 -8.630445e-05 -1.2861807e-05 -0.00014719838 -379.12634 0 875100 -379.12634 -379.12634 1.7325236e-05 2.345529e-05 -2.0116977e-05 4.8637396e-05 -379.12634 0 875200 -379.12634 -379.12634 3.750169e-09 -1.1423989e-08 -1.037063e-08 3.3045126e-08 -379.12634 0 875300 -379.12634 -379.12634 8.5189797e-09 8.1908555e-09 1.0200751e-08 7.1653325e-09 -379.12634 0 875317 -379.12634 -379.12634 1.0359909e-10 -6.5527747e-10 4.2143096e-10 5.446438e-10 -379.12634 0 Loop time of 1.64692 on 1 procs for 898 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.125738615 -379.126337216 -379.126337216 Force two-norm initial, final = 0.6057 1.73043e-12 Force max component initial, final = 0.497571 5.73994e-13 Final line search alpha, max atom move = 1 5.73994e-13 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4061 | 1.4061 | 1.4061 | 0.0 | 85.38 Neigh | 0.094109 | 0.094109 | 0.094109 | 0.0 | 5.71 Comm | 0.039449 | 0.039449 | 0.039449 | 0.0 | 2.40 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.0009594 | 0.0009594 | 0.0009594 | 0.0 | 0.06 Other | | 0.1061 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 Neighbor list builds = 130 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 : 875317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875317 -379.09722 -379.09722 -118.21105 -406.67527 -142.41966 194.46178 -379.09722 0 875400 -379.0974 -379.0974 19.949732 2.2833111 25.485188 32.080697 -379.0974 0 875500 -379.09741 -379.09741 -5.8780283 -6.4934478 -7.0389843 -4.1016529 -379.09741 0 875600 -379.09741 -379.09741 0.10539112 3.338201 0.46246939 -3.484497 -379.09741 0 875700 -379.09742 -379.09742 1.5189164 1.0021358 2.0830165 1.471597 -379.09742 0 875800 -379.09742 -379.09742 0.019010004 -0.012451972 -0.026748492 0.096230475 -379.09742 0 875900 -379.09742 -379.09742 -0.041354607 0.004428745 -0.062345254 -0.066147312 -379.09742 0 876000 -379.09742 -379.09742 -0.0015365419 -0.002650181 -0.00090401268 -0.0010554319 -379.09742 0 876100 -379.09742 -379.09742 -7.9201433e-08 -1.500449e-06 -8.1888581e-07 2.0817305e-06 -379.09742 0 876200 -379.09742 -379.09742 6.1892354e-09 9.1996447e-09 6.88934e-09 2.4787216e-09 -379.09742 0 876300 -379.09742 -379.09742 -7.0844931e-11 -4.9575646e-10 2.1763823e-10 6.558343e-11 -379.09742 0 876327 -379.09742 -379.09742 5.7731767e-10 2.5122123e-10 5.1760037e-10 9.6313142e-10 -379.09742 0 Loop time of 1.79623 on 1 procs for 1010 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.097215054 -379.097415437 -379.097415437 Force two-norm initial, final = 0.414452 2.01822e-12 Force max component initial, final = 0.356119 8.43212e-13 Final line search alpha, max atom move = 1 8.43212e-13 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5793 | 1.5793 | 1.5793 | 0.0 | 87.92 Neigh | 0.056623 | 0.056623 | 0.056623 | 0.0 | 3.15 Comm | 0.041529 | 0.041529 | 0.041529 | 0.0 | 2.31 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.01 Modify | 0.00103 | 0.00103 | 0.00103 | 0.0 | 0.06 Other | | 0.1176 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 308.983 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 876327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876327 -379.09081 -379.09081 -29.608997 -83.081071 -48.891381 43.14546 -379.09081 0 876400 -379.09084 -379.09084 -3.2102532 -2.1154239 0.30315864 -7.8184944 -379.09084 0 876500 -379.09085 -379.09085 1.099773 0.38512088 2.5812752 0.33292291 -379.09085 0 876600 -379.09085 -379.09085 0.054347437 0.45893473 -0.19245753 -0.10343489 -379.09085 0 876700 -379.09085 -379.09085 -0.18099601 -1.7645173 0.23617781 0.98535144 -379.09085 0 876800 -379.09085 -379.09085 -0.014608788 -0.016667823 -0.0086132266 -0.018545316 -379.09085 0 876900 -379.09085 -379.09085 -0.00019718691 0.00080864492 -0.0016108101 0.00021060441 -379.09085 0 877000 -379.09085 -379.09085 -0.00010493944 -0.00015695333 -9.602832e-05 -6.1836656e-05 -379.09085 0 877100 -379.09085 -379.09085 1.4507622e-07 2.2950778e-07 2.233162e-07 -1.7595327e-08 -379.09085 0 877200 -379.09085 -379.09085 -1.1238792e-08 -2.2302816e-08 -6.5244556e-09 -4.8891032e-09 -379.09085 0 877300 -379.09085 -379.09085 3.3490517e-09 -3.4042868e-09 -7.1444146e-10 1.4165883e-08 -379.09085 0 877344 -379.09085 -379.09085 -1.2283133e-09 -1.1717672e-08 3.2759726e-09 4.7567591e-09 -379.09085 0 Loop time of 1.7601 on 1 procs for 1017 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.090810552 -379.09084999 -379.09084999 Force two-norm initial, final = 0.0929975 1.17808e-11 Force max component initial, final = 0.0727514 1.02611e-11 Final line search alpha, max atom move = 1 1.02611e-11 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5789 | 1.5789 | 1.5789 | 0.0 | 89.71 Neigh | 0.021738 | 0.021738 | 0.021738 | 0.0 | 1.24 Comm | 0.039509 | 0.039509 | 0.039509 | 0.0 | 2.24 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.0010571 | 0.0010571 | 0.0010571 | 0.0 | 0.06 Other | | 0.1187 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 Neighbor list builds = 32 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 877344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877344 -379.10724 -379.10724 61.601555 268.12169 50.822634 -134.13966 -379.10724 0 877400 -379.10735 -379.10735 -9.9229533 6.3740718 -9.5258923 -26.617039 -379.10735 0 877500 -379.10736 -379.10736 -3.8099796 -5.273142 -7.857673 1.7008764 -379.10736 0 877600 -379.10736 -379.10736 2.7597023 3.4308327 2.7254024 2.1228718 -379.10736 0 877700 -379.10736 -379.10736 0.013440683 -0.10368012 -0.07438279 0.21838496 -379.10736 0 877800 -379.10736 -379.10736 -0.015478023 -0.002408558 -0.022005129 -0.022020381 -379.10736 0 877900 -379.10736 -379.10736 -0.00019042285 -0.00034921202 -0.0007488516 0.00052679507 -379.10736 0 877998 -379.10736 -379.10736 1.09494e-08 7.1432636e-07 -1.068988e-06 3.875098e-07 -379.10736 0 Loop time of 1.15694 on 1 procs for 654 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.107243535 -379.107363797 -379.107363797 Force two-norm initial, final = 0.266773 1.46833e-09 Force max component initial, final = 0.234784 9.36093e-10 Final line search alpha, max atom move = 1 9.36093e-10 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0237 | 1.0237 | 1.0237 | 0.0 | 88.48 Neigh | 0.03012 | 0.03012 | 0.03012 | 0.0 | 2.60 Comm | 0.026183 | 0.026183 | 0.026183 | 0.0 | 2.26 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.06 Other | | 0.07614 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 877998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877998 -379.14549 -379.14549 106.81259 521.5377 133.42105 -334.52098 -379.14549 0 878000 -379.14559 -379.14559 -6.250481 -9.4499197 -44.338531 35.037008 -379.14559 0 878100 -379.14601 -379.14601 -5.8953494 -6.937724 -1.9836837 -8.7646404 -379.14601 0 878200 -379.14602 -379.14602 -0.56086972 1.6493716 1.3264519 -4.6584326 -379.14602 0 878300 -379.14602 -379.14602 0.65086634 -0.3866443 -0.024224861 2.3634682 -379.14602 0 878400 -379.14602 -379.14602 0.011874285 -0.23600045 -0.23397993 0.50560324 -379.14602 0 878500 -379.14602 -379.14602 -0.017475088 0.031475007 -0.030833974 -0.053066297 -379.14602 0 878550 -379.14602 -379.14602 0.0054747452 0.0094550738 0.012940592 -0.0059714303 -379.14602 0 Loop time of 0.99667 on 1 procs for 552 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.145487394 -379.146020911 -379.146020911 Force two-norm initial, final = 0.556095 2.07483e-05 Force max component initial, final = 0.456692 1.13314e-05 Final line search alpha, max atom move = 1 1.13314e-05 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85076 | 0.85076 | 0.85076 | 0.0 | 85.36 Neigh | 0.059017 | 0.059017 | 0.059017 | 0.0 | 5.92 Comm | 0.023841 | 0.023841 | 0.023841 | 0.0 | 2.39 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 0.06 Other | | 0.06233 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35818 ave 35818 max 35818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35818 Ave neighs/atom = 308.776 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 : 878550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878550 -379.2045 -379.2045 49.805208 531.38369 183.39749 -565.36555 -379.2045 0 878600 -379.20601 -379.20601 61.668177 89.706059 41.254563 54.04391 -379.20601 0 878700 -379.20612 -379.20612 2.3949925 1.4236489 1.3169453 4.4443833 -379.20612 0 878800 -379.20613 -379.20613 -4.0515156 -4.0704057 -5.8262561 -2.2578851 -379.20613 0 878900 -379.20613 -379.20613 -2.7567897 -2.9179162 -3.1879017 -2.1645511 -379.20613 0 879000 -379.20613 -379.20613 -1.9551445 -4.5262091 -1.7621878 0.42296345 -379.20613 0 879100 -379.20613 -379.20613 -0.0064438556 -0.014040944 0.01123347 -0.016524092 -379.20613 0 879200 -379.20613 -379.20613 -0.00011174115 8.7452598e-05 -0.00024329279 -0.00017938327 -379.20613 0 879300 -379.20613 -379.20613 -9.9522302e-07 4.1677104e-05 -4.3605182e-05 -1.0575903e-06 -379.20613 0 879400 -379.20613 -379.20613 -4.5045009e-08 -5.521535e-08 -3.9341091e-08 -4.0578587e-08 -379.20613 0 879418 -379.20613 -379.20613 2.0369441e-10 4.9371866e-09 3.2370762e-09 -7.5631796e-09 -379.20613 0 Loop time of 1.55295 on 1 procs for 868 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.2045041 -379.20612852 -379.20612852 Force two-norm initial, final = 0.701427 1.09133e-11 Force max component initial, final = 0.495055 6.62491e-12 Final line search alpha, max atom move = 1 6.62491e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3663 | 1.3663 | 1.3663 | 0.0 | 87.98 Neigh | 0.051377 | 0.051377 | 0.051377 | 0.0 | 3.31 Comm | 0.035839 | 0.035839 | 0.035839 | 0.0 | 2.31 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.00093412 | 0.00093412 | 0.00093412 | 0.0 | 0.06 Other | | 0.09825 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35814 ave 35814 max 35814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35814 Ave neighs/atom = 308.741 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 : 879418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879418 -379.28754 -379.28754 -128.28651 245.79277 196.10551 -826.7578 -379.28754 0 879500 -379.29136 -379.29136 38.404344 4.687659 66.221727 44.303644 -379.29136 0 879600 -379.29148 -379.29148 1.9253942 2.2466385 2.2748068 1.2547373 -379.29148 0 879700 -379.29148 -379.29148 0.25929925 0.29252002 0.25884071 0.22653702 -379.29148 0 879800 -379.29148 -379.29148 -0.0079304675 -0.0069457383 -0.0044444114 -0.012401253 -379.29148 0 879900 -379.29148 -379.29148 0.00037242312 0.0020286132 -0.0027195956 0.0018082518 -379.29148 0 880000 -379.29148 -379.29148 -2.9192477e-06 5.8697229e-06 -1.1573325e-05 -3.0541413e-06 -379.29148 0 880100 -379.29148 -379.29148 -5.0030358e-09 -1.427951e-08 -4.0399142e-12 -7.2555784e-10 -379.29148 0 880173 -379.29148 -379.29148 3.6297666e-09 2.2775041e-09 -2.0595574e-09 1.0671353e-08 -379.29148 0 Loop time of 1.34552 on 1 procs for 755 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.287540457 -379.29148092 -379.29148092 Force two-norm initial, final = 0.784123 1.59348e-11 Force max component initial, final = 0.723813 9.34516e-12 Final line search alpha, max atom move = 1 9.34516e-12 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1686 | 1.1686 | 1.1686 | 0.0 | 86.85 Neigh | 0.06172 | 0.06172 | 0.06172 | 0.0 | 4.59 Comm | 0.03103 | 0.03103 | 0.03103 | 0.0 | 2.31 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00080585 | 0.00080585 | 0.00080585 | 0.0 | 0.06 Other | | 0.08324 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35810 ave 35810 max 35810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35810 Ave neighs/atom = 308.707 Neighbor list builds = 85 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880173 -379.40146 -379.40146 -258.39324 42.948674 166.73449 -984.86289 -379.40146 0 880200 -379.4064 -379.4064 -69.56957 -190.09785 51.763502 -70.374365 -379.4064 0 880300 -379.40724 -379.40724 -10.818457 -10.262144 -3.7701019 -18.423126 -379.40724 0 880400 -379.40728 -379.40728 -1.5181806 -2.3479509 3.7685721 -5.975163 -379.40728 0 880500 -379.40728 -379.40728 -0.89220847 -1.5749195 -1.4670734 0.36536743 -379.40728 0 880600 -379.40728 -379.40728 -0.12077462 -0.11171645 -0.19870749 -0.051899921 -379.40728 0 880700 -379.40728 -379.40728 0.0026416526 0.00091598346 4.2323218e-05 0.0069666511 -379.40728 0 880800 -379.40728 -379.40728 -0.00033030953 -0.00034821511 -0.00043344652 -0.00020926698 -379.40728 0 880900 -379.40728 -379.40728 4.8636954e-08 1.3784135e-07 -6.0217823e-08 6.8287332e-08 -379.40728 0 881000 -379.40728 -379.40728 5.0098147e-08 4.2523473e-08 7.3545726e-08 3.4225242e-08 -379.40728 0 881084 -379.40728 -379.40728 -2.2201385e-09 5.8912143e-09 2.5183146e-09 -1.5069944e-08 -379.40728 0 Loop time of 1.75289 on 1 procs for 911 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 = -379.401464608 -379.407282684 -379.407282684 Force two-norm initial, final = 0.89212 2.06389e-11 Force max component initial, final = 0.861863 1.31903e-11 Final line search alpha, max atom move = 1 1.31903e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4776 | 1.4776 | 1.4776 | 0.0 | 84.30 Neigh | 0.12376 | 0.12376 | 0.12376 | 0.0 | 7.06 Comm | 0.042566 | 0.042566 | 0.042566 | 0.0 | 2.43 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00098276 | 0.00098276 | 0.00098276 | 0.0 | 0.06 Other | | 0.1078 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 Neighbor list builds = 171 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 881084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881084 -379.54628 -379.54628 -297.99287 38.964221 75.80875 -1008.7516 -379.54628 0 881100 -379.55111 -379.55111 -5.0546138 81.549431 45.615026 -142.3283 -379.55111 0 881200 -379.55249 -379.55249 9.5331064 21.300768 15.511733 -8.213182 -379.55249 0 881300 -379.55252 -379.55252 4.4216914 4.5655352 4.1200266 4.5795123 -379.55252 0 881400 -379.55253 -379.55253 0.074327977 0.41195611 -0.70149111 0.51251894 -379.55253 0 881500 -379.55253 -379.55253 0.017469983 -0.0026238151 0.029433078 0.025600687 -379.55253 0 881600 -379.55253 -379.55253 -1.375741e-05 -5.8886096e-05 -4.9133688e-05 6.6747554e-05 -379.55253 0 881700 -379.55253 -379.55253 1.1724833e-07 2.1735203e-07 2.0440379e-07 -7.0010831e-08 -379.55253 0 881763 -379.55253 -379.55253 -8.9990559e-08 -1.4498904e-07 -8.6673387e-08 -3.8309254e-08 -379.55253 0 Loop time of 1.29234 on 1 procs for 679 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.546276927 -379.552529065 -379.552529065 Force two-norm initial, final = 0.910381 1.62134e-10 Force max component initial, final = 0.882305 1.26743e-10 Final line search alpha, max atom move = 1 1.26743e-10 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0821 | 1.0821 | 1.0821 | 0.0 | 83.73 Neigh | 0.097153 | 0.097153 | 0.097153 | 0.0 | 7.52 Comm | 0.033436 | 0.033436 | 0.033436 | 0.0 | 2.59 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.06 Other | | 0.07879 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 Neighbor list builds = 136 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 : 881763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881763 -379.71495 -379.71495 -285.19239 138.56996 -31.378502 -962.76862 -379.71495 0 881800 -379.72065 -379.72065 -46.642541 -60.133732 -36.618864 -43.175028 -379.72065 0 881900 -379.72095 -379.72095 -0.17147935 13.95684 -1.3434312 -13.127847 -379.72095 0 882000 -379.72096 -379.72096 5.3229469 1.6054781 4.9455858 9.4177767 -379.72096 0 882100 -379.72096 -379.72096 -3.0105977 -2.7955012 -4.507461 -1.7288309 -379.72096 0 882200 -379.72096 -379.72096 0.55819695 0.82604385 0.43275767 0.41578933 -379.72096 0 882300 -379.72096 -379.72096 0.00077569468 0.099115744 0.0081470444 -0.1049357 -379.72096 0 882400 -379.72096 -379.72096 0.0088691419 0.031139322 0.049145568 -0.053677464 -379.72096 0 882500 -379.72096 -379.72096 -0.0008412343 -0.00058236078 -0.00086239009 -0.001078952 -379.72096 0 882600 -379.72096 -379.72096 8.3686837e-08 -1.1682705e-06 1.6808981e-06 -2.6156712e-07 -379.72096 0 882641 -379.72096 -379.72096 4.4012633e-09 4.1074996e-08 8.0631295e-09 -3.5934336e-08 -379.72096 0 Loop time of 1.5931 on 1 procs for 878 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.71494812 -379.720962145 -379.720962145 Force two-norm initial, final = 0.882807 5.01223e-11 Force max component initial, final = 0.841687 3.58885e-11 Final line search alpha, max atom move = 1 3.58885e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3994 | 1.3994 | 1.3994 | 0.0 | 87.84 Neigh | 0.053211 | 0.053211 | 0.053211 | 0.0 | 3.34 Comm | 0.037092 | 0.037092 | 0.037092 | 0.0 | 2.33 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.01 Modify | 0.00093508 | 0.00093508 | 0.00093508 | 0.0 | 0.06 Other | | 0.1023 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 882641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882641 -379.89742 -379.89742 -227.52862 284.15677 -66.301469 -900.44116 -379.89742 0 882700 -379.90266 -379.90266 30.881632 4.6302571 53.363778 34.650861 -379.90266 0 882800 -379.90283 -379.90283 4.4993805 7.2744227 8.3975221 -2.1738032 -379.90283 0 882900 -379.90283 -379.90283 -0.42504207 -0.22344095 -0.70382479 -0.34786046 -379.90283 0 883000 -379.90283 -379.90283 0.022989827 0.022773818 0.023727562 0.0224681 -379.90283 0 883100 -379.90283 -379.90283 2.1308089e-06 2.1822782e-05 -1.9680267e-05 4.2499112e-06 -379.90283 0 883200 -379.90283 -379.90283 1.115226e-07 -9.4414547e-09 -1.1539798e-07 4.5940724e-07 -379.90283 0 883300 -379.90283 -379.90283 -4.5667849e-09 1.541169e-08 -1.5577982e-08 -1.3534063e-08 -379.90283 0 883400 -379.90283 -379.90283 9.7009421e-09 4.7735084e-09 1.6447813e-08 7.8815055e-09 -379.90283 0 883413 -379.90283 -379.90283 9.5162804e-09 1.2444062e-08 9.6631874e-09 6.4415912e-09 -379.90283 0 Loop time of 1.5681 on 1 procs for 772 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.897418067 -379.902830912 -379.902830912 Force two-norm initial, final = 0.861819 1.51465e-11 Force max component initial, final = 0.786901 1.08687e-11 Final line search alpha, max atom move = 1 1.08687e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3684 | 1.3684 | 1.3684 | 0.0 | 87.26 Neigh | 0.062901 | 0.062901 | 0.062901 | 0.0 | 4.01 Comm | 0.045805 | 0.045805 | 0.045805 | 0.0 | 2.92 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.01 Modify | 0.00087786 | 0.00087786 | 0.00087786 | 0.0 | 0.06 Other | | 0.08989 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 Neighbor list builds = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 883413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883413 -380.08191 -380.08191 -171.46468 405.87665 -23.240696 -897.02999 -380.08191 0 883500 -380.08675 -380.08675 10.649768 14.64613 10.119614 7.1835602 -380.08675 0 883600 -380.08678 -380.08678 1.4508986 0.10259215 0.99379295 3.2563107 -380.08678 0 883700 -380.08678 -380.08678 -0.10567229 0.12923206 0.71240421 -1.1586531 -380.08678 0 883800 -380.08678 -380.08678 0.11494964 0.1387042 0.06479604 0.14134869 -380.08678 0 883900 -380.08678 -380.08678 -0.052181481 -0.039109095 -0.070778371 -0.046656976 -380.08678 0 884000 -380.08678 -380.08678 3.3442609e-05 8.8541453e-05 8.9816845e-05 -7.8030471e-05 -380.08678 0 884100 -380.08678 -380.08678 1.3811684e-05 -2.9178105e-05 2.4330836e-05 4.6282322e-05 -380.08678 0 884200 -380.08678 -380.08678 2.7805577e-07 3.2686895e-07 1.5751646e-07 3.4978191e-07 -380.08678 0 884298 -380.08678 -380.08678 -2.5179987e-09 -2.6419859e-09 -3.0197404e-09 -1.8922699e-09 -380.08678 0 Loop time of 2.10563 on 1 procs for 885 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 = -380.081908841 -380.086778932 -380.086778932 Force two-norm initial, final = 0.891632 4.37215e-12 Force max component initial, final = 0.783715 2.63817e-12 Final line search alpha, max atom move = 1 2.63817e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.839 | 1.839 | 1.839 | 0.0 | 87.34 Neigh | 0.075609 | 0.075609 | 0.075609 | 0.0 | 3.59 Comm | 0.044186 | 0.044186 | 0.044186 | 0.0 | 2.10 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.0011575 | 0.0011575 | 0.0011575 | 0.0 | 0.05 Other | | 0.1454 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 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 : 884298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884298 -380.25767 -380.25767 -164.64222 420.11845 57.439284 -971.48439 -380.25767 0 884300 -380.258 -380.258 -104.08077 -109.59711 -151.41873 -51.226483 -380.258 0 884400 -380.26207 -380.26207 1.129847 -9.5415273 -1.5740015 14.50507 -380.26207 0 884500 -380.26208 -380.26208 -0.27719337 -2.9328078 3.6577614 -1.5565337 -380.26208 0 884600 -380.26208 -380.26208 -0.043655279 -0.078466303 -0.06318589 0.010686355 -380.26208 0 884700 -380.26208 -380.26208 -0.00086601579 -0.0067610335 0.0065475231 -0.002384537 -380.26208 0 884800 -380.26208 -380.26208 -9.7179236e-06 -3.6093118e-06 -9.5395655e-05 6.9851196e-05 -380.26208 0 884900 -380.26208 -380.26208 -3.5758348e-09 3.0408377e-08 -4.4587628e-08 3.4517471e-09 -380.26208 0 885000 -380.26208 -380.26208 -1.6161361e-09 -1.2840929e-09 -2.4425834e-09 -1.1217321e-09 -380.26208 0 885056 -380.26208 -380.26208 -1.5356599e-09 3.7411312e-10 5.2701106e-10 -5.508104e-09 -380.26208 0 Loop time of 1.75216 on 1 procs for 758 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 = -380.257672533 -380.262084378 -380.262084378 Force two-norm initial, final = 0.950852 6.69273e-12 Force max component initial, final = 0.848616 4.81325e-12 Final line search alpha, max atom move = 1 4.81325e-12 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5446 | 1.5446 | 1.5446 | 0.0 | 88.16 Neigh | 0.05753 | 0.05753 | 0.05753 | 0.0 | 3.28 Comm | 0.037361 | 0.037361 | 0.037361 | 0.0 | 2.13 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.00099325 | 0.00099325 | 0.00099325 | 0.0 | 0.06 Other | | 0.1114 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35982 ave 35982 max 35982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35982 Ave neighs/atom = 310.19 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 : 885056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885056 -380.41569 -380.41569 -217.24338 234.27081 105.09873 -991.09967 -380.41569 0 885100 -380.41899 -380.41899 -31.292956 26.212907 17.540537 -137.63231 -380.41899 0 885200 -380.41915 -380.41915 -1.6317275 0.78641585 -2.8048203 -2.876778 -380.41915 0 885300 -380.41915 -380.41915 -0.15614998 -0.81045666 -0.87244343 1.2144502 -380.41915 0 885400 -380.41915 -380.41915 0.44639948 0.82291997 0.75569993 -0.23942147 -380.41915 0 885500 -380.41915 -380.41915 -0.21541652 -0.13476473 -0.58191644 0.070431624 -380.41915 0 885575 -380.41915 -380.41915 0.0041310845 0.047817328 -0.0095180394 -0.025906035 -380.41915 0 Loop time of 1.23806 on 1 procs for 519 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 = -380.415687823 -380.419154585 -380.419154585 Force two-norm initial, final = 0.913747 5.02949e-05 Force max component initial, final = 0.865636 4.17462e-05 Final line search alpha, max atom move = 1 4.17462e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0443 | 1.0443 | 1.0443 | 0.0 | 84.35 Neigh | 0.08841 | 0.08841 | 0.08841 | 0.0 | 7.14 Comm | 0.028377 | 0.028377 | 0.028377 | 0.0 | 2.29 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.05 Other | | 0.07615 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35990 ave 35990 max 35990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35990 Ave neighs/atom = 310.259 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 : 885575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885575 -380.54882 -380.54882 -318.43602 -157.96661 83.936205 -881.27766 -380.54882 0 885600 -380.55078 -380.55078 -46.474622 -45.865325 -79.914158 -13.644382 -380.55078 0 885700 -380.55101 -380.55101 -7.1817843 -10.101469 -14.384452 2.9405686 -380.55101 0 885800 -380.55101 -380.55101 0.44533102 -2.4343545e-05 2.3708936 -1.0348762 -380.55101 0 885900 -380.55102 -380.55102 0.76553299 -0.96198766 -0.87768758 4.1362742 -380.55102 0 886000 -380.55102 -380.55102 -0.0089727122 -0.013468463 -0.023638407 0.010188734 -380.55102 0 886100 -380.55102 -380.55102 0.0078652352 0.0079064737 0.0052368185 0.010452414 -380.55102 0 886200 -380.55102 -380.55102 0.0010150213 0.00061182412 0.001248869 0.001184371 -380.55102 0 886300 -380.55102 -380.55102 0.00010367344 3.7634473e-05 2.8930397e-05 0.00024445546 -380.55102 0 886394 -380.55102 -380.55102 1.8021664e-07 -3.3562993e-07 5.9899197e-07 2.7728789e-07 -380.55102 0 Loop time of 1.98482 on 1 procs for 819 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 = -380.548820585 -380.551015982 -380.551015982 Force two-norm initial, final = 0.799176 6.50209e-10 Force max component initial, final = 0.769609 5.22911e-10 Final line search alpha, max atom move = 1 5.22911e-10 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6904 | 1.6904 | 1.6904 | 0.0 | 85.16 Neigh | 0.12554 | 0.12554 | 0.12554 | 0.0 | 6.32 Comm | 0.043494 | 0.043494 | 0.043494 | 0.0 | 2.19 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.0010777 | 0.0010777 | 0.0010777 | 0.0 | 0.05 Other | | 0.1241 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36030 ave 36030 max 36030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36030 Ave neighs/atom = 310.603 Neighbor list builds = 118 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 886394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886394 -380.65246 -380.65246 -357.24631 -478.27171 98.807284 -692.2745 -380.65246 0 886400 -380.65314 -380.65314 288.03958 163.5902 463.55202 236.9765 -380.65314 0 886500 -380.65366 -380.65366 -10.778027 -9.5324134 -6.4954175 -16.306249 -380.65366 0 886600 -380.65367 -380.65367 1.1462607 1.5769721 0.7011352 1.1606747 -380.65367 0 886700 -380.65367 -380.65367 0.0033305856 0.0063808037 0.0051901514 -0.0015791984 -380.65367 0 886800 -380.65367 -380.65367 0.0032070419 -0.0045134485 0.025671548 -0.011536973 -380.65367 0 886900 -380.65367 -380.65367 6.6311079e-06 1.6347585e-05 9.2804222e-06 -5.7346832e-06 -380.65367 0 886964 -380.65367 -380.65367 3.5453662e-07 1.0968949e-06 9.3621669e-07 -9.6950169e-07 -380.65367 0 Loop time of 1.36997 on 1 procs for 570 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.652461834 -380.653670966 -380.653670966 Force two-norm initial, final = 0.746797 4.50708e-09 Force max component initial, final = 0.604435 1.22908e-09 Final line search alpha, max atom move = 1 1.22908e-09 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1462 | 1.1462 | 1.1462 | 0.0 | 83.67 Neigh | 0.088385 | 0.088385 | 0.088385 | 0.0 | 6.45 Comm | 0.041082 | 0.041082 | 0.041082 | 0.0 | 3.00 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 0.05 Other | | 0.09337 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 92 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 886964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886964 -380.72504 -380.72504 -331.05116 -650.57533 160.89897 -503.47712 -380.72504 0 887000 -380.72564 -380.72564 -12.680658 11.320871 -35.769464 -13.593381 -380.72564 0 887100 -380.72571 -380.72571 -3.7002946 -3.6646868 -3.9568056 -3.4793913 -380.72571 0 887200 -380.72572 -380.72572 -0.92072488 -1.2905038 -0.65605361 -0.81561722 -380.72572 0 887300 -380.72572 -380.72572 0.14067067 0.40174841 0.36704855 -0.34678495 -380.72572 0 887400 -380.72572 -380.72572 -0.080021971 -0.13583193 -0.10490087 0.00066688482 -380.72572 0 887500 -380.72572 -380.72572 -0.00071078553 -0.00071853077 -0.00052347758 -0.00089034824 -380.72572 0 887600 -380.72572 -380.72572 -3.3783705e-06 -2.5753201e-06 -4.4051136e-06 -3.1546779e-06 -380.72572 0 887700 -380.72572 -380.72572 9.4382095e-08 9.9098274e-08 8.2283026e-08 1.0176499e-07 -380.72572 0 887726 -380.72572 -380.72572 1.3609056e-08 1.0995047e-08 -2.2240079e-08 5.2072201e-08 -380.72572 0 Loop time of 1.79337 on 1 procs for 762 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 = -380.725035682 -380.725717038 -380.725717038 Force two-norm initial, final = 0.734697 6.56676e-11 Force max component initial, final = 0.567894 4.5452e-11 Final line search alpha, max atom move = 1 4.5452e-11 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5479 | 1.5479 | 1.5479 | 0.0 | 86.31 Neigh | 0.080871 | 0.080871 | 0.080871 | 0.0 | 4.51 Comm | 0.047564 | 0.047564 | 0.047564 | 0.0 | 2.65 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.01 Modify | 0.001018 | 0.001018 | 0.001018 | 0.0 | 0.06 Other | | 0.1158 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 887726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887726 -380.76813 -380.76813 -257.71702 -700.80165 249.6144 -321.96379 -380.76813 0 887800 -380.76851 -380.76851 -18.371209 -30.389243 -2.1193743 -22.60501 -380.76851 0 887900 -380.76853 -380.76853 2.4403317 3.4981299 0.54021871 3.2826464 -380.76853 0 888000 -380.76853 -380.76853 0.35239294 1.9122786 0.090527518 -0.94562725 -380.76853 0 888100 -380.76853 -380.76853 -0.15497852 -0.21317289 -0.12777376 -0.12398891 -380.76853 0 888200 -380.76853 -380.76853 -0.0049418448 -0.0001041253 0.024942092 -0.039663501 -380.76853 0 888300 -380.76853 -380.76853 -0.00022559416 -0.0011393046 -0.0013947099 0.001857232 -380.76853 0 888400 -380.76853 -380.76853 -6.5294761e-05 -0.00026457346 0.00010312541 -3.4436236e-05 -380.76853 0 888500 -380.76853 -380.76853 8.9106853e-08 8.0894248e-08 1.23218e-07 6.3208312e-08 -380.76853 0 888600 -380.76853 -380.76853 -4.0753518e-09 -2.7838138e-09 -1.0955522e-08 1.5132806e-09 -380.76853 0 888700 -380.76853 -380.76853 -5.6076292e-10 -6.8523307e-10 1.7093072e-10 -1.1679864e-09 -380.76853 0 888724 -380.76853 -380.76853 -2.6174811e-09 -3.6664545e-09 -9.4584565e-10 -3.2401431e-09 -380.76853 0 Loop time of 2.17217 on 1 procs for 998 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 = -380.768129479 -380.768527347 -380.768527347 Force two-norm initial, final = 0.708574 4.55452e-12 Force max component initial, final = 0.6116 3.20052e-12 Final line search alpha, max atom move = 1 3.20052e-12 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9122 | 1.9122 | 1.9122 | 0.0 | 88.03 Neigh | 0.060892 | 0.060892 | 0.060892 | 0.0 | 2.80 Comm | 0.048789 | 0.048789 | 0.048789 | 0.0 | 2.25 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.01 Modify | 0.0012953 | 0.0012953 | 0.0012953 | 0.0 | 0.06 Other | | 0.1487 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 888724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888724 -380.78415 -380.78415 -114.99872 -577.07409 357.99124 -125.9133 -380.78415 0 888800 -380.78436 -380.78436 0.13761028 -0.33143553 -0.039622253 0.78388863 -380.78436 0 888900 -380.78436 -380.78436 -1.9256364 -4.0938702 -3.2524747 1.5694358 -380.78436 0 889000 -380.78436 -380.78436 0.24279324 0.20019847 0.28710674 0.2410745 -380.78436 0 889100 -380.78436 -380.78436 0.025290657 0.024977168 0.027050563 0.023844239 -380.78436 0 889200 -380.78436 -380.78436 1.0985043e-06 9.5943976e-07 1.1664e-06 1.1696731e-06 -380.78436 0 889300 -380.78436 -380.78436 -8.6370429e-09 -3.0671796e-08 3.2573468e-08 -2.7812801e-08 -380.78436 0 889325 -380.78436 -380.78436 1.7868917e-08 2.4179972e-08 1.2232403e-08 1.7194375e-08 -380.78436 0 Loop time of 1.22021 on 1 procs for 601 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.784151926 -380.784359271 -380.784359271 Force two-norm initial, final = 0.602942 3.42257e-11 Force max component initial, final = 0.503528 2.11048e-11 Final line search alpha, max atom move = 1 2.11048e-11 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0785 | 1.0785 | 1.0785 | 0.0 | 88.39 Neigh | 0.026033 | 0.026033 | 0.026033 | 0.0 | 2.13 Comm | 0.028211 | 0.028211 | 0.028211 | 0.0 | 2.31 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.06 Other | | 0.08652 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 889325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889325 -380.77477 -380.77477 71.012292 -323.65476 468.31948 68.372151 -380.77477 0 889400 -380.7749 -380.7749 1.3527168 -0.83797106 3.1869273 1.7091942 -380.7749 0 889500 -380.77491 -380.77491 2.211361 3.5217435 2.323978 0.78836162 -380.77491 0 889600 -380.77491 -380.77491 -1.0817252 -0.97663058 -1.4995917 -0.76895316 -380.77491 0 889700 -380.77491 -380.77491 -0.005510069 0.0077603811 0.01497535 -0.039265938 -380.77491 0 889800 -380.77491 -380.77491 -0.025350641 -0.023745611 -0.010738121 -0.041568189 -380.77491 0 889900 -380.77491 -380.77491 -5.4283355e-05 -0.00035182766 -0.00030290912 0.00049188672 -380.77491 0 890000 -380.77491 -380.77491 9.9095469e-06 0.00033801647 0.00011193865 -0.00042022647 -380.77491 0 890100 -380.77491 -380.77491 -1.829864e-08 -2.3708356e-08 -2.5083496e-08 -6.104069e-09 -380.77491 0 890200 -380.77491 -380.77491 -4.8161474e-09 -5.0348952e-09 3.8951637e-09 -1.3308711e-08 -380.77491 0 890212 -380.77491 -380.77491 -1.3219099e-09 1.7777917e-10 -3.2082782e-09 -9.3523084e-10 -380.77491 0 Loop time of 1.81368 on 1 procs for 887 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 = -380.774770654 -380.774907578 -380.774907578 Force two-norm initial, final = 0.500444 3.31801e-12 Force max component initial, final = 0.408601 2.7984e-12 Final line search alpha, max atom move = 1 2.7984e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6246 | 1.6246 | 1.6246 | 0.0 | 89.58 Neigh | 0.015774 | 0.015774 | 0.015774 | 0.0 | 0.87 Comm | 0.04076 | 0.04076 | 0.04076 | 0.0 | 2.25 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.0011547 | 0.0011547 | 0.0011547 | 0.0 | 0.06 Other | | 0.1311 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 890212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890212 -380.74196 -380.74196 248.22 -51.783207 552.39944 244.04376 -380.74196 0 890300 -380.74217 -380.74217 -0.57164795 -1.3364272 -0.99296461 0.61444797 -380.74217 0 890400 -380.74217 -380.74217 0.060301188 0.79272156 0.77427618 -1.3860942 -380.74217 0 890500 -380.74217 -380.74217 -0.017806166 -0.054298385 -0.012051834 0.012931722 -380.74217 0 890600 -380.74217 -380.74217 -2.1643144e-05 -0.00034393296 0.00031968286 -4.0679338e-05 -380.74217 0 890700 -380.74217 -380.74217 -2.9333776e-09 -8.3462163e-09 3.4303126e-08 -3.4757042e-08 -380.74217 0 890788 -380.74217 -380.74217 5.1468181e-10 -3.9813062e-09 1.427005e-09 4.0983466e-09 -380.74217 0 Loop time of 1.27332 on 1 procs for 576 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 = -380.741956029 -380.742174292 -380.742174292 Force two-norm initial, final = 0.529855 8.01465e-12 Force max component initial, final = 0.481983 3.57635e-12 Final line search alpha, max atom move = 1 3.57635e-12 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1235 | 1.1235 | 1.1235 | 0.0 | 88.24 Neigh | 0.026948 | 0.026948 | 0.026948 | 0.0 | 2.12 Comm | 0.037471 | 0.037471 | 0.037471 | 0.0 | 2.94 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.05 Other | | 0.08454 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 890788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890788 -380.69012 -380.69012 377.31953 139.93982 581.51532 410.50345 -380.69012 0 890800 -380.69051 -380.69051 -1.2160454 -7.3890992 -2.8576264 6.5985893 -380.69051 0 890900 -380.69063 -380.69063 -0.94287084 2.4232827 3.3078994 -8.5597946 -380.69063 0 891000 -380.69063 -380.69063 -0.54258203 1.6566481 -2.7212864 -0.56310776 -380.69063 0 891100 -380.69063 -380.69063 0.0047245057 -0.096562351 0.11135519 -0.00061931919 -380.69063 0 891200 -380.69063 -380.69063 -6.2846464e-07 0.0026224666 -0.00164561 -0.00097874201 -380.69063 0 891300 -380.69063 -380.69063 2.646416e-07 1.2139074e-06 1.4617718e-06 -1.8817543e-06 -380.69063 0 891373 -380.69063 -380.69063 -7.6649005e-09 5.7307512e-08 -2.1436251e-09 -7.8158589e-08 -380.69063 0 Loop time of 1.33194 on 1 procs for 585 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 = -380.690120092 -380.690634124 -380.690634124 Force two-norm initial, final = 0.636189 9.32298e-11 Force max component initial, final = 0.507477 6.82181e-11 Final line search alpha, max atom move = 1 6.82181e-11 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1827 | 1.1827 | 1.1827 | 0.0 | 88.80 Neigh | 0.028432 | 0.028432 | 0.028432 | 0.0 | 2.13 Comm | 0.027995 | 0.027995 | 0.027995 | 0.0 | 2.10 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.06 Other | | 0.09192 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 36 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 : 891373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891373 -380.62763 -380.62763 412.19017 144.8582 537.90548 553.80681 -380.62763 0 891400 -380.62862 -380.62862 10.531274 10.476896 18.184764 2.9321615 -380.62862 0 891500 -380.62872 -380.62872 0.22304597 -3.5677213 -1.8928893 6.1297485 -380.62872 0 891600 -380.62872 -380.62872 0.50525278 0.15551407 0.84215268 0.51809158 -380.62872 0 891700 -380.62872 -380.62872 0.75563974 0.27895692 1.3349044 0.65305786 -380.62872 0 891800 -380.62872 -380.62872 0.051794528 0.097110381 0.029400783 0.028872421 -380.62872 0 891900 -380.62872 -380.62872 0.028139046 -0.050355505 0.11613024 0.0186424 -380.62872 0 891907 -380.62872 -380.62872 -0.013850659 -0.027379272 -0.010745169 -0.0034275349 -380.62872 0 Loop time of 1.15937 on 1 procs for 534 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.627628212 -380.628721503 -380.628721503 Force two-norm initial, final = 0.69289 4.74448e-05 Force max component initial, final = 0.483425 2.39087e-05 Final line search alpha, max atom move = 1 2.39087e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0001 | 1.0001 | 1.0001 | 0.0 | 86.26 Neigh | 0.049865 | 0.049865 | 0.049865 | 0.0 | 4.30 Comm | 0.027562 | 0.027562 | 0.027562 | 0.0 | 2.38 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.06 Other | | 0.08099 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36050 ave 36050 max 36050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36050 Ave neighs/atom = 310.776 Neighbor list builds = 62 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 891907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891907 -380.56308 -380.56308 251.36329 -214.56339 425.5873 543.06594 -380.56308 0 892000 -380.56426 -380.56426 -2.1002015 -0.95985918 -2.6572842 -2.6834612 -380.56426 0 892100 -380.56427 -380.56427 0.65384144 0.90600768 0.57037596 0.48514069 -380.56427 0 892200 -380.56427 -380.56427 -0.010487953 -0.043776211 -0.005548582 0.017860935 -380.56427 0 892300 -380.56427 -380.56427 0.012413542 0.0020202602 0.025664265 0.0095560999 -380.56427 0 892400 -380.56427 -380.56427 -0.00027282251 -0.000165978 -0.0003411096 -0.00031137992 -380.56427 0 892500 -380.56427 -380.56427 4.0448754e-07 -3.1761395e-08 8.1369204e-07 4.3153199e-07 -380.56427 0 892600 -380.56427 -380.56427 -7.3816192e-09 -1.6583353e-07 1.3757887e-07 6.1098073e-09 -380.56427 0 892700 -380.56427 -380.56427 1.5290968e-09 2.8629025e-09 -5.5091183e-10 2.2752998e-09 -380.56427 0 892713 -380.56427 -380.56427 -1.0819501e-09 -1.4883611e-09 5.3803233e-10 -2.2955215e-09 -380.56427 0 Loop time of 1.69158 on 1 procs for 806 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.563077957 -380.564268889 -380.564268889 Force two-norm initial, final = 0.63899 5.04223e-12 Force max component initial, final = 0.474193 2.00426e-12 Final line search alpha, max atom move = 1 2.00426e-12 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4873 | 1.4873 | 1.4873 | 0.0 | 87.93 Neigh | 0.04394 | 0.04394 | 0.04394 | 0.0 | 2.60 Comm | 0.038944 | 0.038944 | 0.038944 | 0.0 | 2.30 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.01 Modify | 0.0010421 | 0.0010421 | 0.0010421 | 0.0 | 0.06 Other | | 0.1201 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36062 ave 36062 max 36062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36062 Ave neighs/atom = 310.879 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 : 892713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892713 -380.50052 -380.50052 68.708445 -536.60817 302.33669 440.39682 -380.50052 0 892800 -380.50139 -380.50139 -8.1755152 0.47619637 -4.422787 -20.579955 -380.50139 0 892900 -380.5014 -380.5014 3.2784066 2.3179445 2.0356376 5.4816378 -380.5014 0 893000 -380.5014 -380.5014 -0.59455875 0.34155428 -2.0440848 -0.081145755 -380.5014 0 893100 -380.5014 -380.5014 -0.78445128 -0.57087937 -1.4125669 -0.36990757 -380.5014 0 893200 -380.5014 -380.5014 0.010192907 0.009415138 0.010796899 0.010366683 -380.5014 0 893300 -380.5014 -380.5014 0.00062333976 0.00054224494 0.00065382821 0.00067394613 -380.5014 0 893400 -380.5014 -380.5014 7.9079894e-05 -0.00013314615 0.00021437719 0.00015600865 -380.5014 0 893500 -380.5014 -380.5014 8.4626522e-09 2.8598339e-09 1.4917275e-08 7.6108471e-09 -380.5014 0 893576 -380.5014 -380.5014 -1.0463194e-09 -3.3536078e-09 -1.2642379e-09 1.4788874e-09 -380.5014 0 Loop time of 1.80945 on 1 procs for 863 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.500521346 -380.501399902 -380.501399902 Force two-norm initial, final = 0.665889 4.31125e-12 Force max component initial, final = 0.468648 2.93024e-12 Final line search alpha, max atom move = 1 2.93024e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5815 | 1.5815 | 1.5815 | 0.0 | 87.40 Neigh | 0.054774 | 0.054774 | 0.054774 | 0.0 | 3.03 Comm | 0.042565 | 0.042565 | 0.042565 | 0.0 | 2.35 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.01 Modify | 0.001111 | 0.001111 | 0.001111 | 0.0 | 0.06 Other | | 0.1293 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36002 ave 36002 max 36002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36002 Ave neighs/atom = 310.362 Neighbor list builds = 65 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 : 893576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893576 -380.448 -380.448 16.282264 -495.03318 195.68131 348.19866 -380.448 0 893600 -380.44848 -380.44848 62.06445 20.776268 73.565922 91.85116 -380.44848 0 893700 -380.44857 -380.44857 -3.2885215 1.3101879 0.63635239 -11.812105 -380.44857 0 893800 -380.44857 -380.44857 -0.079827862 -0.065285376 0.077702342 -0.25190055 -380.44857 0 893900 -380.44857 -380.44857 0.01635189 0.017443973 0.014882209 0.016729488 -380.44857 0 894000 -380.44857 -380.44857 -2.3989299e-05 -1.9445853e-05 -1.7918462e-05 -3.4603581e-05 -380.44857 0 894100 -380.44857 -380.44857 5.0607618e-08 7.1966413e-07 -4.2571394e-07 -1.4212734e-07 -380.44857 0 894200 -380.44857 -380.44857 -2.0779782e-09 -2.1846362e-09 -1.9738055e-09 -2.0754929e-09 -380.44857 0 894217 -380.44857 -380.44857 3.756975e-09 6.5792724e-09 1.6452109e-09 3.0464417e-09 -380.44857 0 Loop time of 1.36057 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 = -380.447998244 -380.448567782 -380.448567782 Force two-norm initial, final = 0.558705 6.80897e-12 Force max component initial, final = 0.432375 5.74863e-12 Final line search alpha, max atom move = 1 5.74863e-12 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1695 | 1.1695 | 1.1695 | 0.0 | 85.96 Neigh | 0.061961 | 0.061961 | 0.061961 | 0.0 | 4.55 Comm | 0.032884 | 0.032884 | 0.032884 | 0.0 | 2.42 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.06 Other | | 0.09519 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35986 ave 35986 max 35986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35986 Ave neighs/atom = 310.224 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 : 894217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894217 -380.41553 -380.41553 6.9898266 -291.49574 87.047599 225.41762 -380.41553 0 894300 -380.41574 -380.41574 2.3352405 7.0309747 1.6657715 -1.6910248 -380.41574 0 894400 -380.41575 -380.41575 0.25978913 2.3704903 1.9487872 -3.5399102 -380.41575 0 894500 -380.41575 -380.41575 2.8300024 2.582153 3.4506253 2.4572288 -380.41575 0 894600 -380.41575 -380.41575 0.18566249 0.17035794 0.22502157 0.16160796 -380.41575 0 894700 -380.41575 -380.41575 -0.010705549 -0.0020686005 -0.029725885 -0.0003221612 -380.41575 0 894800 -380.41575 -380.41575 1.4924211e-05 -1.9775655e-06 6.9688387e-06 3.9781359e-05 -380.41575 0 894900 -380.41575 -380.41575 1.9328813e-06 2.1033935e-06 2.9310452e-06 7.6420523e-07 -380.41575 0 895000 -380.41575 -380.41575 2.1747245e-08 6.8525768e-08 -7.4337423e-10 -2.5406574e-09 -380.41575 0 895008 -380.41575 -380.41575 2.3590103e-09 7.7756859e-09 7.7278125e-10 -1.4714363e-09 -380.41575 0 Loop time of 1.67835 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 = -380.415525495 -380.415752869 -380.415752869 Force two-norm initial, final = 0.33258 9.55368e-12 Force max component initial, final = 0.254613 6.79329e-12 Final line search alpha, max atom move = 1 6.79329e-12 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4701 | 1.4701 | 1.4701 | 0.0 | 87.59 Neigh | 0.046421 | 0.046421 | 0.046421 | 0.0 | 2.77 Comm | 0.039601 | 0.039601 | 0.039601 | 0.0 | 2.36 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.02 Modify | 0.00099325 | 0.00099325 | 0.00099325 | 0.0 | 0.06 Other | | 0.1209 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35954 ave 35954 max 35954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35954 Ave neighs/atom = 309.948 Neighbor list builds = 55 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 : 895008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895008 -380.40913 -380.40913 -5.7959655 -46.602361 -27.271352 56.485816 -380.40913 0 895100 -380.40916 -380.40916 -0.36027929 -1.6600134 0.44314866 0.13602682 -380.40916 0 895200 -380.40916 -380.40916 0.21519231 0.051780296 0.071985763 0.52181087 -380.40916 0 895300 -380.40916 -380.40916 0.0032685187 -0.25400291 -0.15364838 0.41745684 -380.40916 0 895400 -380.40916 -380.40916 -0.0011887652 -0.0046301184 0.00072737834 0.00033644462 -380.40916 0 895490 -380.40916 -380.40916 0.00014681581 0.00015037289 0.00015373105 0.00013634349 -380.40916 0 Loop time of 1.02297 on 1 procs for 482 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 = -380.409126177 -380.409158986 -380.409158986 Force two-norm initial, final = 0.069587 2.68202e-07 Force max component initial, final = 0.0493405 1.34287e-07 Final line search alpha, max atom move = 1 1.34287e-07 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89775 | 0.89775 | 0.89775 | 0.0 | 87.76 Neigh | 0.026066 | 0.026066 | 0.026066 | 0.0 | 2.55 Comm | 0.023991 | 0.023991 | 0.023991 | 0.0 | 2.35 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.06 Other | | 0.07441 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 895490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895490 -380.42897 -380.42897 -33.449542 191.0689 -143.94342 -147.4741 -380.42897 0 895500 -380.4291 -380.4291 80.006334 61.299976 110.70486 68.014161 -380.4291 0 895600 -380.42914 -380.42914 15.790096 22.648799 13.907634 10.813854 -380.42914 0 895700 -380.42915 -380.42915 -0.57971297 -0.54461128 -0.24465966 -0.94986799 -380.42915 0 895800 -380.42915 -380.42915 1.0868854 1.3033901 1.1168226 0.84044339 -380.42915 0 895900 -380.42915 -380.42915 0.012567779 0.034187574 0.021473889 -0.017958126 -380.42915 0 896000 -380.42915 -380.42915 5.3855556e-05 -0.00087054238 0.0013157264 -0.00028361737 -380.42915 0 896100 -380.42915 -380.42915 2.2378511e-06 5.0866864e-06 3.4583878e-06 -1.8315209e-06 -380.42915 0 896200 -380.42915 -380.42915 1.646549e-09 -8.3171801e-09 -4.3369321e-09 1.7593759e-08 -380.42915 0 Loop time of 1.51068 on 1 procs for 710 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 = -380.428970882 -380.429145715 -380.429145715 Force two-norm initial, final = 0.248304 1.76446e-11 Force max component initial, final = 0.166899 1.5369e-11 Final line search alpha, max atom move = 1 1.5369e-11 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3246 | 1.3246 | 1.3246 | 0.0 | 87.69 Neigh | 0.041458 | 0.041458 | 0.041458 | 0.0 | 2.74 Comm | 0.03526 | 0.03526 | 0.03526 | 0.0 | 2.33 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00089502 | 0.00089502 | 0.00089502 | 0.0 | 0.06 Other | | 0.1082 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 Neighbor list builds = 48 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 896200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896200 -380.46991 -380.46991 -84.552234 370.5217 -260.80692 -363.37149 -380.46991 0 896300 -380.47052 -380.47052 7.4198307 21.949221 9.7944859 -9.4842144 -380.47052 0 896400 -380.47053 -380.47053 0.75458698 0.79941153 0.078524083 1.3858253 -380.47053 0 896500 -380.47053 -380.47053 -0.038253494 0.046022437 0.2699621 -0.43074502 -380.47053 0 896600 -380.47053 -380.47053 -0.19853361 -0.2590923 -0.10147046 -0.23503808 -380.47053 0 896605 -380.47053 -380.47053 0.0006311424 -0.0044359992 0.02799222 -0.021662793 -380.47053 0 Loop time of 0.94322 on 1 procs for 405 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.469907714 -380.470533895 -380.470533895 Force two-norm initial, final = 0.511904 4.19437e-05 Force max component initial, final = 0.323636 2.4451e-05 Final line search alpha, max atom move = 1 2.4451e-05 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73857 | 0.73857 | 0.73857 | 0.0 | 78.30 Neigh | 0.11728 | 0.11728 | 0.11728 | 0.0 | 12.43 Comm | 0.025797 | 0.025797 | 0.025797 | 0.0 | 2.74 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.05 Other | | 0.06095 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 Neighbor list builds = 138 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 896605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896605 -380.52405 -380.52405 -206.17389 343.23419 -384.7467 -577.00915 -380.52405 0 896700 -380.52526 -380.52526 29.176109 32.360959 51.797564 3.3698049 -380.52526 0 896800 -380.52527 -380.52527 0.64187465 0.23061639 0.057541311 1.6374662 -380.52527 0 896900 -380.52527 -380.52527 0.22152641 0.36201623 -0.20571949 0.50828249 -380.52527 0 897000 -380.52527 -380.52527 0.015846577 0.63867672 -0.24205078 -0.3490862 -380.52527 0 897100 -380.52527 -380.52527 0.00059619054 0.0046405513 -0.010966728 0.0081147481 -380.52527 0 897200 -380.52527 -380.52527 0.00036378106 0.00040851319 0.00010701178 0.00057581822 -380.52527 0 897300 -380.52527 -380.52527 2.8699599e-06 1.1156307e-05 1.9440893e-06 -4.4905171e-06 -380.52527 0 897400 -380.52527 -380.52527 -3.5299033e-10 -4.3421173e-09 4.3541709e-09 -1.0710246e-09 -380.52527 0 897457 -380.52527 -380.52527 -3.3019357e-09 -6.9782943e-10 -8.9929879e-09 -2.1498975e-10 -380.52527 0 Loop time of 1.82538 on 1 procs for 852 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.524048003 -380.525270358 -380.525270358 Force two-norm initial, final = 0.683091 1.15745e-11 Force max component initial, final = 0.503948 7.85424e-12 Final line search alpha, max atom move = 1 7.85424e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5743 | 1.5743 | 1.5743 | 0.0 | 86.24 Neigh | 0.073596 | 0.073596 | 0.073596 | 0.0 | 4.03 Comm | 0.044357 | 0.044357 | 0.044357 | 0.0 | 2.43 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.01 Modify | 0.0010872 | 0.0010872 | 0.0010872 | 0.0 | 0.06 Other | | 0.1319 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 897457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897457 -380.58574 -380.58574 -423.97168 -0.2628151 -523.45068 -748.20155 -380.58574 0 897500 -380.58737 -380.58737 -19.43033 -39.456549 -54.943591 36.10915 -380.58737 0 897600 -380.58745 -380.58745 0.7245001 1.010341 -0.47761429 1.6407736 -380.58745 0 897700 -380.58745 -380.58745 -0.43100992 -0.62749559 0.17642489 -0.84195906 -380.58745 0 897800 -380.58745 -380.58745 -0.027603891 0.10227881 -0.36477001 0.17967953 -380.58745 0 897900 -380.58745 -380.58745 -0.018202265 -0.016586643 -0.048694239 0.010674088 -380.58745 0 898000 -380.58745 -380.58745 0.12934126 0.084710467 0.14778375 0.15552957 -380.58745 0 898100 -380.58745 -380.58745 -0.0002603 0.012293108 -0.0057717985 -0.0073022099 -380.58745 0 898200 -380.58745 -380.58745 -0.016900052 -0.018422128 -0.013787143 -0.018490886 -380.58745 0 898300 -380.58745 -380.58745 1.2312294e-05 1.5288464e-05 1.0334409e-05 1.1314009e-05 -380.58745 0 898400 -380.58745 -380.58745 2.0704461e-07 7.5195437e-07 2.7621483e-07 -4.0703538e-07 -380.58745 0 898463 -380.58745 -380.58745 1.7096469e-09 3.278765e-09 -1.9860664e-09 3.8362421e-09 -380.58745 0 Loop time of 2.07914 on 1 procs for 1006 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.585740845 -380.587450283 -380.587450283 Force two-norm initial, final = 0.807484 6.02787e-12 Force max component initial, final = 0.653352 3.34985e-12 Final line search alpha, max atom move = 1 3.34985e-12 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8228 | 1.8228 | 1.8228 | 0.0 | 87.67 Neigh | 0.054674 | 0.054674 | 0.054674 | 0.0 | 2.63 Comm | 0.049165 | 0.049165 | 0.049165 | 0.0 | 2.36 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.01 Modify | 0.0013256 | 0.0013256 | 0.0013256 | 0.0 | 0.06 Other | | 0.1509 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 898463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898463 -380.64873 -380.64873 -473.6525 -122.74965 -623.89271 -674.31514 -380.64873 0 898500 -380.64982 -380.64982 7.1831975 -20.707746 3.4794541 38.777884 -380.64982 0 898600 -380.64989 -380.64989 3.712946 10.769887 -3.8869759 4.2559271 -380.64989 0 898700 -380.64989 -380.64989 -0.72720186 -0.87486784 -0.50487599 -0.80186175 -380.64989 0 898800 -380.64989 -380.64989 -0.15189468 0.30299211 -0.25546492 -0.50321122 -380.64989 0 898900 -380.64989 -380.64989 0.17142024 0.23622645 0.11301077 0.16502349 -380.64989 0 899000 -380.64989 -380.64989 0.00053479543 0.00079939095 0.00057564098 0.00022935435 -380.64989 0 899057 -380.64989 -380.64989 -7.594319e-06 -7.025022e-06 -9.0947427e-06 -6.6631924e-06 -380.64989 0 Loop time of 1.23941 on 1 procs for 594 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.648727108 -380.649889971 -380.649889971 Force two-norm initial, final = 0.816123 1.30448e-08 Force max component initial, final = 0.588658 7.93885e-09 Final line search alpha, max atom move = 1 7.93885e-09 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0819 | 1.0819 | 1.0819 | 0.0 | 87.29 Neigh | 0.037073 | 0.037073 | 0.037073 | 0.0 | 2.99 Comm | 0.029437 | 0.029437 | 0.029437 | 0.0 | 2.38 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.06 Other | | 0.0901 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 899057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899057 -380.69909 -380.69909 -348.64701 50.257664 -651.95686 -444.24184 -380.69909 0 899100 -380.69954 -380.69954 -19.533748 -43.955842 -14.12663 -0.51877296 -380.69954 0 899200 -380.69958 -380.69958 0.24352209 0.026350815 3.7288725 -3.024657 -380.69958 0 899300 -380.69958 -380.69958 -0.42011448 -0.69655599 -0.22037589 -0.34341155 -380.69958 0 899400 -380.69958 -380.69958 0.013799758 0.02552545 -0.13646558 0.15233941 -380.69958 0 899500 -380.69958 -380.69958 0.00012994786 -0.0024873368 0.000327558 0.0025496224 -380.69958 0 899521 -380.69958 -380.69958 2.3822917e-06 -0.00010243816 4.8844052e-05 6.0740985e-05 -380.69958 0 Loop time of 1.03822 on 1 procs for 464 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.699094114 -380.699577841 -380.699577841 Force two-norm initial, final = 0.692543 4.66488e-07 Force max component initial, final = 0.568969 1.05526e-07 Final line search alpha, max atom move = 1 1.05526e-07 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85248 | 0.85248 | 0.85248 | 0.0 | 82.11 Neigh | 0.085936 | 0.085936 | 0.085936 | 0.0 | 8.28 Comm | 0.027279 | 0.027279 | 0.027279 | 0.0 | 2.63 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.06 Other | | 0.07177 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 102 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 899521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899521 -380.72591 -380.72591 -176.09862 299.69361 -613.40169 -214.58777 -380.72591 0 899600 -380.72615 -380.72615 9.4701372 13.805654 10.501727 4.1030302 -380.72615 0 899700 -380.72615 -380.72615 2.4135079 2.0613973 2.7253851 2.4537412 -380.72615 0 899800 -380.72615 -380.72615 -0.50639433 -0.77264518 -2.3670229 1.6204851 -380.72615 0 899900 -380.72615 -380.72615 -0.0050977659 0.037636378 -0.10344039 0.05051071 -380.72615 0 900000 -380.72615 -380.72615 -0.00066711005 -0.00075808911 -0.00032329509 -0.00091994595 -380.72615 0 900091 -380.72615 -380.72615 8.6020141e-06 1.5361675e-05 -3.0515029e-05 4.0959396e-05 -380.72615 0 Loop time of 1.16588 on 1 procs for 570 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.725909646 -380.726153167 -380.726153167 Force two-norm initial, final = 0.625053 5.63207e-08 Force max component initial, final = 0.535206 3.57355e-08 Final line search alpha, max atom move = 1 3.57355e-08 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0272 | 1.0272 | 1.0272 | 0.0 | 88.10 Neigh | 0.024584 | 0.024584 | 0.024584 | 0.0 | 2.11 Comm | 0.027457 | 0.027457 | 0.027457 | 0.0 | 2.36 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.07 Other | | 0.08577 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 900091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900091 -380.72404 -380.72404 9.8154915 545.08334 -529.13881 13.501944 -380.72404 0 900100 -380.72425 -380.72425 53.129448 52.705101 60.518181 46.165063 -380.72425 0 900200 -380.72426 -380.72426 -0.00058923505 0.2547778 0.11598722 -0.37253273 -380.72426 0 900300 -380.72426 -380.72426 -0.32035896 -0.3626293 -0.21145605 -0.38699153 -380.72426 0 900400 -380.72426 -380.72426 0.00018160444 -0.028787884 0.0045845135 0.024748184 -380.72426 0 900500 -380.72426 -380.72426 -9.1923679e-06 2.0659279e-05 3.9696358e-06 -5.2206018e-05 -380.72426 0 900600 -380.72426 -380.72426 -4.2335884e-10 1.3871072e-09 -5.4784958e-09 2.8213122e-09 -380.72426 0 900667 -380.72426 -380.72426 3.6567569e-10 8.1344612e-10 -2.8274387e-10 5.6632481e-10 -380.72426 0 Loop time of 1.14552 on 1 procs for 576 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.72403977 -380.724259264 -380.724259264 Force two-norm initial, final = 0.663008 2.92461e-12 Force max component initial, final = 0.475545 7.09379e-13 Final line search alpha, max atom move = 1 7.09379e-13 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0211 | 1.0211 | 1.0211 | 0.0 | 89.14 Neigh | 0.011709 | 0.011709 | 0.011709 | 0.0 | 1.02 Comm | 0.026684 | 0.026684 | 0.026684 | 0.0 | 2.33 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.06 Other | | 0.08511 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 900667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900667 -380.69136 -380.69136 170.48704 706.63821 -426.44686 231.26976 -380.69136 0 900700 -380.69168 -380.69168 9.3777439 9.2336333 5.8397129 13.059886 -380.69168 0 900800 -380.69169 -380.69169 3.8177606 11.221926 -4.4223892 4.6537454 -380.69169 0 900900 -380.69169 -380.69169 0.063991914 0.073471243 0.069642607 0.048861893 -380.69169 0 901000 -380.69169 -380.69169 0.00030699334 -0.0001005635 6.4785328e-05 0.0009567582 -380.69169 0 901100 -380.69169 -380.69169 -1.7386489e-08 -1.0220238e-06 1.0784063e-06 -1.0854198e-07 -380.69169 0 901110 -380.69169 -380.69169 -1.7039953e-08 6.8947434e-08 2.61152e-08 -1.4618249e-07 -380.69169 0 Loop time of 0.909318 on 1 procs for 443 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.691361146 -380.691689793 -380.691689793 Force two-norm initial, final = 0.748377 2.56315e-10 Force max component initial, final = 0.616493 1.27541e-10 Final line search alpha, max atom move = 1 1.27541e-10 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80007 | 0.80007 | 0.80007 | 0.0 | 87.99 Neigh | 0.020079 | 0.020079 | 0.020079 | 0.0 | 2.21 Comm | 0.021431 | 0.021431 | 0.021431 | 0.0 | 2.36 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.06 Other | | 0.067 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 901110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901110 -380.62719 -380.62719 264.67444 715.94993 -328.55327 406.62666 -380.62719 0 901200 -380.62769 -380.62769 2.2141049 1.0707137 1.7866208 3.7849802 -380.62769 0 901300 -380.6277 -380.6277 -0.17765328 -0.10197514 -0.03500438 -0.39598033 -380.6277 0 901400 -380.6277 -380.6277 -0.11075145 0.18903665 -0.32191398 -0.19937703 -380.6277 0 901500 -380.6277 -380.6277 0.13496409 0.30029142 0.079454638 0.025146211 -380.6277 0 901600 -380.6277 -380.6277 0.075952511 0.096200078 0.062204036 0.06945342 -380.6277 0 901700 -380.6277 -380.6277 -0.001994995 0.0067433503 -0.0048883051 -0.0078400303 -380.6277 0 901800 -380.6277 -380.6277 0.01160587 0.026269619 -0.014557316 0.023105306 -380.6277 0 901900 -380.6277 -380.6277 0.00028471728 0.00023353172 0.00027507966 0.00034554045 -380.6277 0 902000 -380.6277 -380.6277 1.4179564e-06 1.85908e-06 2.4746178e-06 -7.9828594e-08 -380.6277 0 902100 -380.6277 -380.6277 9.8405956e-09 -1.8023264e-08 -4.2920326e-09 5.1837083e-08 -380.6277 0 902128 -380.6277 -380.6277 2.6320133e-09 -1.177365e-11 3.115878e-09 4.7919357e-09 -380.6277 0 Loop time of 2.06973 on 1 procs for 1018 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 = -380.627192335 -380.627695713 -380.627695713 Force two-norm initial, final = 0.77519 7.48517e-12 Force max component initial, final = 0.624683 4.18131e-12 Final line search alpha, max atom move = 1 4.18131e-12 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8105 | 1.8105 | 1.8105 | 0.0 | 87.48 Neigh | 0.057373 | 0.057373 | 0.057373 | 0.0 | 2.77 Comm | 0.049365 | 0.049365 | 0.049365 | 0.0 | 2.39 Output | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.01 Modify | 0.0013072 | 0.0013072 | 0.0013072 | 0.0 | 0.06 Other | | 0.1508 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 902128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902128 -380.53204 -380.53204 283.13371 585.97334 -249.67474 513.10253 -380.53204 0 902200 -380.53273 -380.53273 -51.657912 -37.253814 -56.242781 -61.477141 -380.53273 0 902300 -380.53275 -380.53275 -0.024712107 -0.5317644 0.018061497 0.43956658 -380.53275 0 902400 -380.53275 -380.53275 0.033044173 0.06221814 0.0090302117 0.027884166 -380.53275 0 902500 -380.53275 -380.53275 -0.026237488 -0.025310245 -0.04440473 -0.008997488 -380.53275 0 902600 -380.53275 -380.53275 8.7059746e-07 -6.2064126e-05 -3.8062973e-06 6.8482216e-05 -380.53275 0 902700 -380.53275 -380.53275 -4.9276583e-08 2.1329113e-07 -4.9270408e-07 1.315832e-07 -380.53275 0 902800 -380.53275 -380.53275 -3.3313875e-09 -1.5629845e-08 3.1877089e-08 -2.6241407e-08 -380.53275 0 902877 -380.53275 -380.53275 -6.3182775e-10 -2.9928285e-10 -1.3408329e-09 -2.5536752e-10 -380.53275 0 Loop time of 1.54269 on 1 procs for 749 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 = -380.532042127 -380.532751967 -380.532751967 Force two-norm initial, final = 0.71753 2.03392e-12 Force max component initial, final = 0.511363 1.1707e-12 Final line search alpha, max atom move = 1 1.1707e-12 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3448 | 1.3448 | 1.3448 | 0.0 | 87.17 Neigh | 0.047622 | 0.047622 | 0.047622 | 0.0 | 3.09 Comm | 0.036947 | 0.036947 | 0.036947 | 0.0 | 2.39 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.01 Modify | 0.0010626 | 0.0010626 | 0.0010626 | 0.0 | 0.07 Other | | 0.1121 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 Neighbor list builds = 55 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 : 902877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902877 -380.40839 -380.40839 236.19134 339.18803 -201.55729 570.94326 -380.40839 0 902900 -380.40929 -380.40929 3.4810177 21.328067 -12.769344 1.8843293 -380.40929 0 903000 -380.40944 -380.40944 -0.41724554 -0.28482993 -0.45684936 -0.51005734 -380.40944 0 903100 -380.40945 -380.40945 0.17038032 0.092430533 0.083289999 0.33542044 -380.40945 0 903200 -380.40945 -380.40945 -0.0015347633 -0.011373283 -0.00025147961 0.007020473 -380.40945 0 903300 -380.40945 -380.40945 -3.0735622e-06 1.6347703e-05 1.008747e-05 -3.565586e-05 -380.40945 0 903400 -380.40945 -380.40945 -5.4561111e-09 3.7792989e-08 -6.3540143e-08 9.3788203e-09 -380.40945 0 903444 -380.40945 -380.40945 1.8817041e-08 2.6579228e-08 1.6177937e-08 1.3693957e-08 -380.40945 0 Loop time of 1.1605 on 1 procs for 567 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.40838847 -380.409445303 -380.409445303 Force two-norm initial, final = 0.613948 3.54403e-11 Force max component initial, final = 0.498342 2.32001e-11 Final line search alpha, max atom move = 1 2.32001e-11 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0007 | 1.0007 | 1.0007 | 0.0 | 86.23 Neigh | 0.047123 | 0.047123 | 0.047123 | 0.0 | 4.06 Comm | 0.028177 | 0.028177 | 0.028177 | 0.0 | 2.43 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.06 Other | | 0.08365 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5914 ave 5914 max 5914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 903444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903444 -380.26031 -380.26031 122.08408 -50.017331 -203.36165 619.63121 -380.26031 0 903500 -380.26199 -380.26199 5.4410223 -1.9975666 40.456557 -22.135923 -380.26199 0 903600 -380.26206 -380.26206 1.8079513 3.8701939 0.59195888 0.96170108 -380.26206 0 903700 -380.26206 -380.26206 -1.6514116 -3.9568191 -1.6290847 0.63166911 -380.26206 0 903800 -380.26206 -380.26206 0.33462626 2.3312291 -2.8740078 1.5466575 -380.26206 0 903900 -380.26206 -380.26206 0.095671692 0.12218395 0.050185152 0.11464597 -380.26206 0 904000 -380.26206 -380.26206 0.005808072 -0.0024940453 0.016750699 0.0031675628 -380.26206 0 904100 -380.26206 -380.26206 0.00011476352 4.204051e-05 -0.00023929239 0.00054154243 -380.26206 0 904200 -380.26206 -380.26206 3.2976821e-06 3.029763e-05 3.0830723e-05 -5.1235307e-05 -380.26206 0 904300 -380.26206 -380.26206 -9.3474796e-08 -1.7723431e-07 5.2877348e-08 -1.5606743e-07 -380.26206 0 904385 -380.26206 -380.26206 2.6802684e-09 4.1495167e-10 3.2134843e-09 4.4123694e-09 -380.26206 0 Loop time of 1.93002 on 1 procs for 941 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.260311639 -380.26206298 -380.26206298 Force two-norm initial, final = 0.586059 6.77777e-12 Force max component initial, final = 0.540937 3.85113e-12 Final line search alpha, max atom move = 1 3.85113e-12 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6845 | 1.6845 | 1.6845 | 0.0 | 87.28 Neigh | 0.057306 | 0.057306 | 0.057306 | 0.0 | 2.97 Comm | 0.046249 | 0.046249 | 0.046249 | 0.0 | 2.40 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.01 Modify | 0.0011885 | 0.0011885 | 0.0011885 | 0.0 | 0.06 Other | | 0.1405 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 Neighbor list builds = 69 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 : 904385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904385 -380.09329 -380.09329 31.760909 -389.83462 -190.90234 676.01969 -380.09329 0 904400 -380.09578 -380.09578 -30.587879 141.69623 -273.12919 39.66933 -380.09578 0 904500 -380.09619 -380.09619 11.219817 29.868652 5.1847579 -1.3939608 -380.09619 0 904600 -380.09624 -380.09624 -1.1657761 -1.7694275 -0.45359553 -1.2743053 -380.09624 0 904700 -380.09624 -380.09624 -0.24449358 0.10294727 -0.43374255 -0.40268547 -380.09624 0 904800 -380.09624 -380.09624 0.092517699 0.24781319 0.024192395 0.0055475111 -380.09624 0 904900 -380.09624 -380.09624 0.034812287 0.12714631 0.016251005 -0.038960458 -380.09624 0 904989 -380.09624 -380.09624 -0.034691258 -0.10705129 0.0331465 -0.030168988 -380.09624 0 Loop time of 1.30491 on 1 procs for 604 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.093285014 -380.096243556 -380.096243556 Force two-norm initial, final = 0.721294 0.000102069 Force max component initial, final = 0.59025 9.35147e-05 Final line search alpha, max atom move = 1 9.35147e-05 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0857 | 1.0857 | 1.0857 | 0.0 | 83.20 Neigh | 0.094311 | 0.094311 | 0.094311 | 0.0 | 7.23 Comm | 0.033463 | 0.033463 | 0.033463 | 0.0 | 2.56 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.06 Other | | 0.09048 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 Neighbor list builds = 114 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 : 904989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904989 -379.9169 -379.9169 53.393655 -472.45308 -93.718488 726.35254 -379.9169 0 905000 -379.92031 -379.92031 -84.516195 -57.541568 -132.68442 -63.322597 -379.92031 0 905100 -379.92139 -379.92139 -0.52990983 10.076843 -3.8904682 -7.7761042 -379.92139 0 905200 -379.92142 -379.92142 -8.9166632 -12.806137 -16.796742 2.8528894 -379.92142 0 905300 -379.92143 -379.92143 -3.3430757 -2.1059892 -2.9294064 -4.9938314 -379.92143 0 905400 -379.92143 -379.92143 1.8820395 2.1053885 2.8847762 0.65595389 -379.92143 0 905500 -379.92143 -379.92143 -0.0068628923 -0.047482992 0.0067292087 0.020165107 -379.92143 0 905600 -379.92143 -379.92143 -0.00073871485 -0.0012620817 -0.00066546449 -0.00028859836 -379.92143 0 905700 -379.92143 -379.92143 -0.00020873061 -0.00019906522 -0.00022304468 -0.00020408192 -379.92143 0 905800 -379.92143 -379.92143 -1.4619152e-08 2.2210553e-07 -1.4568362e-07 -1.2027936e-07 -379.92143 0 905813 -379.92143 -379.92143 1.0402588e-08 5.7816736e-09 1.1753893e-08 1.3672197e-08 -379.92143 0 Loop time of 1.76294 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 = -379.916896484 -379.921427556 -379.921427556 Force two-norm initial, final = 0.787861 2.33804e-11 Force max component initial, final = 0.634292 1.19356e-11 Final line search alpha, max atom move = 1 1.19356e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4935 | 1.4935 | 1.4935 | 0.0 | 84.72 Neigh | 0.099857 | 0.099857 | 0.099857 | 0.0 | 5.66 Comm | 0.044118 | 0.044118 | 0.044118 | 0.0 | 2.50 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.0010219 | 0.0010219 | 0.0010219 | 0.0 | 0.06 Other | | 0.1242 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 Neighbor list builds = 120 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 905813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905813 -379.7436 -379.7436 121.39522 -393.41143 18.209857 739.38724 -379.7436 0 905900 -379.74927 -379.74927 -47.121912 -48.6974 -72.226485 -20.441853 -379.74927 0 906000 -379.74943 -379.74943 -2.6064129 -0.30296924 0.65433009 -8.1705996 -379.74943 0 906100 -379.74944 -379.74944 -2.500161 2.1791578 0.15805184 -9.8376927 -379.74944 0 906200 -379.74944 -379.74944 -0.82367067 -1.3815985 -0.69729946 -0.39211402 -379.74944 0 906300 -379.74944 -379.74944 0.019877302 0.019841453 0.024348872 0.01544158 -379.74944 0 906400 -379.74944 -379.74944 0.0091014163 0.0089136125 0.011683909 0.0067067274 -379.74944 0 906500 -379.74944 -379.74944 2.1056217e-05 2.3883692e-05 5.8255168e-05 -1.8970209e-05 -379.74944 0 906600 -379.74944 -379.74944 2.4506062e-08 -1.6649063e-08 4.7161176e-08 4.3006073e-08 -379.74944 0 906700 -379.74944 -379.74944 5.1208613e-08 6.4865162e-08 3.5775615e-08 5.2985063e-08 -379.74944 0 906760 -379.74944 -379.74944 1.918176e-08 2.8436189e-08 1.9118019e-08 9.9910734e-09 -379.74944 0 Loop time of 2.03474 on 1 procs for 947 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 = -379.743601885 -379.749437375 -379.749437375 Force two-norm initial, final = 0.766104 3.37129e-11 Force max component initial, final = 0.645848 2.48591e-11 Final line search alpha, max atom move = 1 2.48591e-11 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.743 | 1.743 | 1.743 | 0.0 | 85.66 Neigh | 0.094285 | 0.094285 | 0.094285 | 0.0 | 4.63 Comm | 0.050036 | 0.050036 | 0.050036 | 0.0 | 2.46 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.0012236 | 0.0012236 | 0.0012236 | 0.0 | 0.06 Other | | 0.146 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 110 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 906760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906760 -379.74956 -379.74956 -0.12062135 -0.19203496 0.39103433 -0.56086343 -379.74956 0 906800 -379.74956 -379.74956 -0.025933721 0.058621215 -0.095364825 -0.041057552 -379.74956 0 906900 -379.74956 -379.74956 0.00069881702 0.001052456 0.00073075619 0.00031323884 -379.74956 0 907000 -379.74956 -379.74956 -2.4242026e-05 -2.3339919e-05 -2.328609e-05 -2.6100069e-05 -379.74956 0 907100 -379.74956 -379.74956 3.6772228e-08 2.2618278e-07 4.4011729e-07 -5.5598339e-07 -379.74956 0 907200 -379.74956 -379.74956 1.3994728e-08 2.9407904e-08 1.5385849e-08 -2.8095694e-09 -379.74956 0 907274 -379.74956 -379.74956 5.1532748e-09 8.0559477e-09 9.6910425e-09 -2.2871659e-09 -379.74956 0 Loop time of 0.999013 on 1 procs for 514 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 = -379.749558274 -379.749558276 -379.749558276 Force two-norm initial, final = 0.000634142 1.1326e-11 Force max component initial, final = 0.000490113 8.46856e-12 Final line search alpha, max atom move = 1 8.46856e-12 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90117 | 0.90117 | 0.90117 | 0.0 | 90.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022814 | 0.022814 | 0.022814 | 0.0 | 2.28 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 0.07 Other | | 0.07425 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35903 ave 35903 max 35903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35903 Ave neighs/atom = 309.509 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 907274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907274 -379.58444 -379.58444 171.004 -269.90865 69.415864 713.5048 -379.58444 0 907300 -379.58998 -379.58998 68.014155 75.727507 58.048061 70.266897 -379.58998 0 907400 -379.59061 -379.59061 -8.398196 -8.7226971 -16.669921 0.19802983 -379.59061 0 907500 -379.59065 -379.59065 0.41149248 0.54393087 0.97588854 -0.28534197 -379.59065 0 907600 -379.59065 -379.59065 0.5155427 1.3133803 0.87224742 -0.63899964 -379.59065 0 907700 -379.59066 -379.59066 0.0025220578 0.0054272938 0.008289929 -0.0061510493 -379.59066 0 907800 -379.59066 -379.59066 -0.001972117 -0.0032076512 -0.0020414766 -0.00066722303 -379.59066 0 907900 -379.59066 -379.59066 -1.3573737e-05 -6.0690411e-06 -9.643233e-06 -2.5008936e-05 -379.59066 0 908000 -379.59066 -379.59066 3.0030685e-08 3.3721821e-07 -8.9703395e-08 -1.5742276e-07 -379.59066 0 908100 -379.59066 -379.59066 -2.2807693e-09 -1.3662365e-08 3.2240485e-08 -2.5420428e-08 -379.59066 0 908172 -379.59066 -379.59066 -3.7141992e-09 -5.8016094e-09 -3.2333077e-09 -2.1076805e-09 -379.59066 0 Loop time of 1.88569 on 1 procs for 898 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.584438516 -379.590655183 -379.590655183 Force two-norm initial, final = 0.70748 6.88796e-12 Force max component initial, final = 0.6235 5.07398e-12 Final line search alpha, max atom move = 1 5.07398e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6113 | 1.6113 | 1.6113 | 0.0 | 85.45 Neigh | 0.094128 | 0.094128 | 0.094128 | 0.0 | 4.99 Comm | 0.046127 | 0.046127 | 0.046127 | 0.0 | 2.45 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.01 Modify | 0.0011764 | 0.0011764 | 0.0011764 | 0.0 | 0.06 Other | | 0.1327 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35903 ave 35903 max 35903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35903 Ave neighs/atom = 309.509 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 : 908172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908172 -379.44591 -379.44591 170.80631 -170.98885 14.881652 668.52613 -379.44591 0 908200 -379.45072 -379.45072 -93.255983 -2.2307399 -153.28871 -124.2485 -379.45072 0 908300 -379.45146 -379.45146 1.6121848 -0.0083562573 6.1980571 -1.3531465 -379.45146 0 908400 -379.45147 -379.45147 3.0903638 5.4844975 1.8328804 1.9537135 -379.45147 0 908500 -379.45147 -379.45147 -0.2775429 -0.5489987 0.144628 -0.42825801 -379.45147 0 908600 -379.45147 -379.45147 0.0071470194 0.024990502 0.042717419 -0.046266863 -379.45147 0 908700 -379.45147 -379.45147 0.0063587629 0.0058792031 0.0050383665 0.0081587191 -379.45147 0 908800 -379.45147 -379.45147 -4.8351174e-05 -0.00012636855 -6.5345054e-05 4.666008e-05 -379.45147 0 908900 -379.45147 -379.45147 1.1445275e-07 -2.4964164e-06 -5.0994597e-07 3.3497206e-06 -379.45147 0 909000 -379.45147 -379.45147 -9.6671855e-09 -3.0263782e-08 1.7767912e-09 -5.1456622e-10 -379.45147 0 909060 -379.45147 -379.45147 -1.1264441e-09 -1.0183498e-09 1.0052028e-09 -3.3661853e-09 -379.45147 0 Loop time of 1.8608 on 1 procs for 888 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.445913958 -379.451469197 -379.451469197 Force two-norm initial, final = 0.638543 3.44492e-12 Force max component initial, final = 0.584495 2.94285e-12 Final line search alpha, max atom move = 1 2.94285e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6161 | 1.6161 | 1.6161 | 0.0 | 86.85 Neigh | 0.064296 | 0.064296 | 0.064296 | 0.0 | 3.46 Comm | 0.044487 | 0.044487 | 0.044487 | 0.0 | 2.39 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.0011101 | 0.0011101 | 0.0011101 | 0.0 | 0.06 Other | | 0.1346 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35887 ave 35887 max 35887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35887 Ave neighs/atom = 309.371 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 : 909060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909060 -379.331 -379.331 128.19269 -130.37584 -111.51181 626.46572 -379.331 0 909100 -379.33497 -379.33497 -33.425596 -28.776849 -41.62593 -29.874008 -379.33497 0 909200 -379.33539 -379.33539 5.1237327 10.167703 3.926933 1.2765618 -379.33539 0 909300 -379.3354 -379.3354 -2.7737771 0.018865594 -0.35807805 -7.9821189 -379.3354 0 909400 -379.3354 -379.3354 1.0439875 2.5059845 2.5499509 -1.9239728 -379.3354 0 909500 -379.3354 -379.3354 -0.0029065874 0.37851462 -0.080224564 -0.30700982 -379.3354 0 909600 -379.3354 -379.3354 0.16994264 0.1991713 0.11452475 0.19613186 -379.3354 0 909700 -379.3354 -379.3354 0.05595979 0.0055402536 0.10471097 0.057628148 -379.3354 0 909800 -379.3354 -379.3354 -0.014073611 -0.0049170918 0.091053666 -0.12835741 -379.3354 0 909900 -379.3354 -379.3354 0.0023637234 -0.0011703728 -0.0030063957 0.011267939 -379.3354 0 910000 -379.3354 -379.3354 -1.2512526e-05 -0.00012194291 0.00013967864 -5.5273306e-05 -379.3354 0 910067 -379.3354 -379.3354 -2.4837063e-06 -4.1581556e-06 -2.5875524e-07 -3.0342081e-06 -379.3354 0 Loop time of 2.1221 on 1 procs for 1007 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 = -379.331004707 -379.335400751 -379.335400751 Force two-norm initial, final = 0.593883 6.41443e-09 Force max component initial, final = 0.548007 3.63952e-09 Final line search alpha, max atom move = 1 3.63952e-09 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8376 | 1.8376 | 1.8376 | 0.0 | 86.59 Neigh | 0.077658 | 0.077658 | 0.077658 | 0.0 | 3.66 Comm | 0.051574 | 0.051574 | 0.051574 | 0.0 | 2.43 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.01 Modify | 0.0013006 | 0.0013006 | 0.0013006 | 0.0 | 0.06 Other | | 0.1537 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35829 ave 35829 max 35829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35829 Ave neighs/atom = 308.871 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 : 910067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910067 -379.24069 -379.24069 64.161651 -188.32877 -204.28793 585.10165 -379.24069 0 910100 -379.24352 -379.24352 -5.7901193 42.641471 141.86194 -201.87377 -379.24352 0 910200 -379.24381 -379.24381 -7.4273092 -12.173247 -1.0179139 -9.0907665 -379.24381 0 910300 -379.24382 -379.24382 1.8026051 2.6451969 1.7568515 1.0057671 -379.24382 0 910400 -379.24382 -379.24382 -0.791162 -0.983531 -0.62574923 -0.76420577 -379.24382 0 910500 -379.24382 -379.24382 -0.15728019 -0.16664348 -0.17707159 -0.12812549 -379.24382 0 910600 -379.24382 -379.24382 6.9990796e-05 0.00016844693 -5.1541714e-05 9.3067174e-05 -379.24382 0 910700 -379.24382 -379.24382 5.2410792e-06 1.0967782e-05 2.0704833e-06 2.6849727e-06 -379.24382 0 910800 -379.24382 -379.24382 -2.3142637e-08 1.2178506e-06 1.520785e-06 -2.8080635e-06 -379.24382 0 910900 -379.24382 -379.24382 -1.587537e-08 -1.5357087e-08 -1.4762842e-08 -1.7506181e-08 -379.24382 0 910926 -379.24382 -379.24382 -1.1406915e-08 -1.6377454e-08 -9.665802e-09 -8.1774904e-09 -379.24382 0 Loop time of 1.85058 on 1 procs for 859 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 = -379.240685122 -379.243818811 -379.243818811 Force two-norm initial, final = 0.58164 2.43615e-11 Force max component initial, final = 0.512064 1.43401e-11 Final line search alpha, max atom move = 1 1.43401e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5561 | 1.5561 | 1.5561 | 0.0 | 84.09 Neigh | 0.11669 | 0.11669 | 0.11669 | 0.0 | 6.31 Comm | 0.046646 | 0.046646 | 0.046646 | 0.0 | 2.52 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.01 Modify | 0.0010924 | 0.0010924 | 0.0010924 | 0.0 | 0.06 Other | | 0.1298 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35832 ave 35832 max 35832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35832 Ave neighs/atom = 308.897 Neighbor list builds = 133 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 910926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910926 -379.17352 -379.17352 -57.503667 -420.46792 -231.69562 479.65253 -379.17352 0 911000 -379.17507 -379.17507 21.676631 23.678049 14.25189 27.099954 -379.17507 0 911100 -379.1751 -379.1751 -3.4524528 -5.7801934 2.7774019 -7.354567 -379.1751 0 911200 -379.1751 -379.1751 -0.66033129 -1.4670302 -0.32169634 -0.19226738 -379.1751 0 911300 -379.1751 -379.1751 -0.015055058 -0.071464147 0.020215117 0.006083856 -379.1751 0 911400 -379.1751 -379.1751 -0.0032954762 -0.0047213069 -0.0015629414 -0.0036021803 -379.1751 0 911500 -379.1751 -379.1751 -0.0001785991 -0.0004016552 0.00017805027 -0.00031219238 -379.1751 0 911600 -379.1751 -379.1751 -2.9960845e-06 3.703523e-06 1.1711189e-05 -2.4402965e-05 -379.1751 0 911700 -379.1751 -379.1751 -1.0768598e-08 3.8048044e-08 -6.7362593e-08 -2.9912443e-09 -379.1751 0 911793 -379.1751 -379.1751 -9.285252e-09 -3.018492e-09 -9.455264e-09 -1.5382e-08 -379.1751 0 Loop time of 1.8412 on 1 procs for 867 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.173518553 -379.175103839 -379.175103839 Force two-norm initial, final = 0.599478 2.01469e-11 Force max component initial, final = 0.419937 1.3463e-11 Final line search alpha, max atom move = 1 1.3463e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5965 | 1.5965 | 1.5965 | 0.0 | 86.71 Neigh | 0.065243 | 0.065243 | 0.065243 | 0.0 | 3.54 Comm | 0.044569 | 0.044569 | 0.044569 | 0.0 | 2.42 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.0011475 | 0.0011475 | 0.0011475 | 0.0 | 0.06 Other | | 0.1335 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 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 : 911793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911793 -379.12549 -379.12549 -147.89493 -567.78326 -207.1165 331.21497 -379.12549 0 911800 -379.12583 -379.12583 37.66136 -26.107005 118.03326 21.057828 -379.12583 0 911900 -379.12607 -379.12607 4.6417936 -0.57120582 12.617684 1.8789023 -379.12607 0 912000 -379.12608 -379.12608 -2.5658178 1.9539425 -2.6415551 -7.0098406 -379.12608 0 912100 -379.12608 -379.12608 0.32766903 1.8435351 0.27163849 -1.1321665 -379.12608 0 912200 -379.12608 -379.12608 -0.5438085 -1.0301631 -0.66499093 0.063728564 -379.12608 0 912300 -379.12608 -379.12608 0.023851244 0.013822474 0.0054770265 0.052254231 -379.12608 0 912400 -379.12608 -379.12608 0.043477039 0.063965934 0.065206056 0.001259126 -379.12608 0 912500 -379.12608 -379.12608 -2.7615591e-05 0.00034370101 0.00037936014 -0.00080590792 -379.12608 0 912600 -379.12608 -379.12608 -9.8045364e-07 -3.0166045e-06 2.0146649e-06 -1.9394213e-06 -379.12608 0 912694 -379.12608 -379.12608 2.8048485e-09 -3.7553501e-09 1.1367527e-08 8.023687e-10 -379.12608 0 Loop time of 1.89518 on 1 procs for 901 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.125485619 -379.126079479 -379.126079479 Force two-norm initial, final = 0.604728 1.71235e-11 Force max component initial, final = 0.497188 9.9545e-12 Final line search alpha, max atom move = 1 9.9545e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6373 | 1.6373 | 1.6373 | 0.0 | 86.39 Neigh | 0.075479 | 0.075479 | 0.075479 | 0.0 | 3.98 Comm | 0.045871 | 0.045871 | 0.045871 | 0.0 | 2.42 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.02 Modify | 0.0011854 | 0.0011854 | 0.0011854 | 0.0 | 0.06 Other | | 0.135 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 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 : 912694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912694 -379.09716 -379.09716 -117.45001 -404.12876 -141.54269 193.32142 -379.09716 0 912700 -379.09726 -379.09726 -94.792438 -153.99046 -13.335718 -117.05113 -379.09726 0 912800 -379.09735 -379.09735 3.5764125 3.5091138 -0.59211277 7.8122366 -379.09735 0 912900 -379.09735 -379.09735 -0.031432807 2.3472805 -5.2046944 2.7631155 -379.09735 0 913000 -379.09735 -379.09735 3.1385483 4.1004058 2.2939773 3.021262 -379.09735 0 913100 -379.09735 -379.09735 -0.16869871 -0.11838918 -0.4336765 0.045969544 -379.09735 0 913200 -379.09735 -379.09735 -0.046731731 -0.032323461 -0.068868223 -0.039003508 -379.09735 0 913300 -379.09735 -379.09735 -0.0032484355 -0.0028348518 -0.0056532507 -0.0012572041 -379.09735 0 913400 -379.09735 -379.09735 0.00088556158 0.0011397572 0.00076919998 0.00074772757 -379.09735 0 913500 -379.09735 -379.09735 -4.32972e-06 -4.4875801e-06 -4.5204029e-06 -3.9811771e-06 -379.09735 0 913600 -379.09735 -379.09735 2.7456361e-09 1.6479423e-09 2.0314323e-09 4.5575337e-09 -379.09735 0 913601 -379.09735 -379.09735 -3.3418489e-09 -5.3272944e-10 -5.7323342e-09 -3.7604831e-09 -379.09735 0 Loop time of 1.87166 on 1 procs for 907 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.097155829 -379.097354051 -379.097354051 Force two-norm initial, final = 0.411889 7.62384e-12 Force max component initial, final = 0.353889 5.01965e-12 Final line search alpha, max atom move = 1 5.01965e-12 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6392 | 1.6392 | 1.6392 | 0.0 | 87.58 Neigh | 0.05188 | 0.05188 | 0.05188 | 0.0 | 2.77 Comm | 0.044258 | 0.044258 | 0.044258 | 0.0 | 2.36 Output | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.02 Modify | 0.001111 | 0.001111 | 0.001111 | 0.0 | 0.06 Other | | 0.1349 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 308.983 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 : 913601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913601 -379.09096 -379.09096 -28.636515 -79.79742 -47.957861 41.845735 -379.09096 0 913700 -379.09099 -379.09099 0.45624749 -1.5015446 3.9968701 -1.126583 -379.09099 0 913800 -379.091 -379.091 -0.22852493 -0.52340018 -0.25238657 0.090211972 -379.091 0 913900 -379.091 -379.091 -0.030153694 -0.038867686 0.052897666 -0.10449106 -379.091 0 914000 -379.091 -379.091 -2.6479739e-05 -0.00039029122 0.00028096539 2.9886607e-05 -379.091 0 914070 -379.091 -379.091 -2.5613061e-05 -2.9407595e-05 -2.0399623e-05 -2.7031965e-05 -379.091 0 Loop time of 0.968733 on 1 procs for 469 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.090957474 -379.090996512 -379.090996512 Force two-norm initial, final = 0.0899098 3.97267e-08 Force max component initial, final = 0.069876 2.57521e-08 Final line search alpha, max atom move = 1 2.57521e-08 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84662 | 0.84662 | 0.84662 | 0.0 | 87.40 Neigh | 0.028843 | 0.028843 | 0.028843 | 0.0 | 2.98 Comm | 0.023007 | 0.023007 | 0.023007 | 0.0 | 2.37 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.06 Other | | 0.06955 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 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 : 914070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914070 -379.10759 -379.10759 62.291139 270.95115 51.603294 -135.68103 -379.10759 0 914100 -379.10769 -379.10769 -3.9137884 0.29695654 -10.926506 -1.1118155 -379.10769 0 914200 -379.10771 -379.10771 -0.039298462 1.355986 -0.77364049 -0.70024094 -379.10771 0 914300 -379.10771 -379.10771 -0.20568622 -1.80604 0.43607269 0.75290864 -379.10771 0 914400 -379.10771 -379.10771 -0.7047471 -1.1707658 0.2081455 -1.151621 -379.10771 0 914500 -379.10771 -379.10771 0.0032524332 0.12023222 -0.017813056 -0.092661863 -379.10771 0 914600 -379.10771 -379.10771 -0.00043097811 0.009768078 -0.017779439 0.0067184263 -379.10771 0 914700 -379.10771 -379.10771 0.00029917172 3.5568516e-05 -0.0010868689 0.0019488156 -379.10771 0 914800 -379.10771 -379.10771 8.1686747e-07 -3.074097e-06 -3.3530779e-06 8.8777773e-06 -379.10771 0 914900 -379.10771 -379.10771 5.7294062e-07 4.1823702e-07 2.9679609e-07 1.0037887e-06 -379.10771 0 914925 -379.10771 -379.10771 -1.0980445e-07 -1.3403898e-07 -9.2265977e-08 -1.0310839e-07 -379.10771 0 Loop time of 1.74916 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 = -379.107590789 -379.107712989 -379.107712989 Force two-norm initial, final = 0.269669 1.69142e-10 Force max component initial, final = 0.237261 1.17355e-10 Final line search alpha, max atom move = 1 1.17355e-10 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5507 | 1.5507 | 1.5507 | 0.0 | 88.66 Neigh | 0.030034 | 0.030034 | 0.030034 | 0.0 | 1.72 Comm | 0.040399 | 0.040399 | 0.040399 | 0.0 | 2.31 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.0011067 | 0.0011067 | 0.0011067 | 0.0 | 0.06 Other | | 0.1267 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 Neighbor list builds = 36 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 : 914925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914925 -379.14602 -379.14602 106.78214 522.81281 133.86836 -336.33474 -379.14602 0 915000 -379.14652 -379.14652 9.1950495 2.8480664 22.084094 2.6529876 -379.14652 0 915100 -379.14655 -379.14655 -1.0797639 -2.7921753 -0.83094788 0.38383166 -379.14655 0 915200 -379.14656 -379.14656 -0.44857331 0.22177501 -0.35602772 -1.2114672 -379.14656 0 915300 -379.14656 -379.14656 -0.028065735 0.074590481 -0.15146911 -0.0073185773 -379.14656 0 915348 -379.14656 -379.14656 -0.0029358976 -0.037538224 0.0036327572 0.025097774 -379.14656 0 Loop time of 0.891389 on 1 procs for 423 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.146018094 -379.14655738 -379.14655738 Force two-norm initial, final = 0.557945 4.06699e-05 Force max component initial, final = 0.457809 3.28601e-05 Final line search alpha, max atom move = 1 3.28601e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7602 | 0.7602 | 0.7602 | 0.0 | 85.28 Neigh | 0.047193 | 0.047193 | 0.047193 | 0.0 | 5.29 Comm | 0.021852 | 0.021852 | 0.021852 | 0.0 | 2.45 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.06 Other | | 0.06151 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35818 ave 35818 max 35818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35818 Ave neighs/atom = 308.776 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 915348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915348 -379.20522 -379.20522 48.448747 529.59705 183.38579 -567.6366 -379.20522 0 915400 -379.20668 -379.20668 3.3570486 21.873675 -1.4583376 -10.344192 -379.20668 0 915500 -379.20685 -379.20685 -2.7853979 3.0061744 -8.3841804 -2.9781878 -379.20685 0 915600 -379.20686 -379.20686 4.184561 2.8390768 6.4724058 3.2422004 -379.20686 0 915700 -379.20686 -379.20686 0.051977982 0.39461211 -0.10033747 -0.13834069 -379.20686 0 915800 -379.20686 -379.20686 0.01376354 0.010921133 0.018518685 0.011850801 -379.20686 0 915836 -379.20686 -379.20686 0.025744665 0.016726222 0.032768719 0.027739053 -379.20686 0 Loop time of 1.08924 on 1 procs for 488 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.205218618 -379.206858712 -379.206858712 Force two-norm initial, final = 0.701837 4.04085e-05 Force max component initial, final = 0.497043 2.86873e-05 Final line search alpha, max atom move = 1 2.86873e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89418 | 0.89418 | 0.89418 | 0.0 | 82.09 Neigh | 0.093514 | 0.093514 | 0.093514 | 0.0 | 8.59 Comm | 0.027951 | 0.027951 | 0.027951 | 0.0 | 2.57 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.06 Other | | 0.07287 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35814 ave 35814 max 35814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35814 Ave neighs/atom = 308.741 Neighbor list builds = 108 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 915836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915836 -379.2885 -379.2885 -130.14815 242.80233 195.6771 -828.92387 -379.2885 0 915900 -379.29219 -379.29219 37.062835 -5.6086923 58.389788 58.407409 -379.29219 0 916000 -379.29245 -379.29245 -11.500434 -21.75713 -11.390188 -1.3539831 -379.29245 0 916100 -379.29246 -379.29246 -2.0371798 -0.75242746 -7.7337913 2.3746793 -379.29246 0 916200 -379.29246 -379.29246 0.55752834 3.9283718 -1.0421209 -1.2136658 -379.29246 0 916300 -379.29246 -379.29246 0.0020328193 0.01474737 -0.0078683693 -0.00078054327 -379.29246 0 916400 -379.29246 -379.29246 0.022056056 0.003104773 0.020840113 0.042223282 -379.29246 0 916449 -379.29246 -379.29246 0.00049975797 0.00071037409 0.00072035375 6.8546083e-05 -379.29246 0 Loop time of 1.43646 on 1 procs for 613 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.288497691 -379.292462543 -379.292462543 Force two-norm initial, final = 0.785168 1.11713e-06 Force max component initial, final = 0.725707 6.30303e-07 Final line search alpha, max atom move = 1 6.30303e-07 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1613 | 1.1613 | 1.1613 | 0.0 | 80.85 Neigh | 0.14069 | 0.14069 | 0.14069 | 0.0 | 9.79 Comm | 0.037761 | 0.037761 | 0.037761 | 0.0 | 2.63 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00079417 | 0.00079417 | 0.00079417 | 0.0 | 0.06 Other | | 0.09569 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35810 ave 35810 max 35810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35810 Ave neighs/atom = 308.707 Neighbor list builds = 164 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 916449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916449 -379.40272 -379.40272 -259.39287 42.039229 165.50902 -985.72686 -379.40272 0 916500 -379.40814 -379.40814 -49.940857 24.702072 -33.903136 -140.62151 -379.40814 0 916600 -379.40854 -379.40854 -2.6812444 -1.8982548 -2.5031683 -3.6423101 -379.40854 0 916700 -379.40855 -379.40855 -0.11244922 -0.53113746 0.16908398 0.024705828 -379.40855 0 916800 -379.40855 -379.40855 0.054098741 -0.0095836789 0.070558091 0.10132181 -379.40855 0 916900 -379.40855 -379.40855 0.015498119 0.016311205 0.01385086 0.016332293 -379.40855 0 917000 -379.40855 -379.40855 2.575809e-05 -2.1598983e-05 -0.00013132519 0.00023019844 -379.40855 0 917100 -379.40855 -379.40855 1.5386957e-05 -0.00015660848 -7.8370996e-06 0.00021060645 -379.40855 0 917200 -379.40855 -379.40855 1.8015e-06 3.5966783e-06 1.9693146e-07 1.6108904e-06 -379.40855 0 917300 -379.40855 -379.40855 -7.298801e-09 1.2283646e-09 1.0738403e-09 -2.4198608e-08 -379.40855 0 917349 -379.40855 -379.40855 -3.6911752e-09 -2.1280378e-09 -5.3831128e-09 -3.5623751e-09 -379.40855 0 Loop time of 1.93426 on 1 procs for 900 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.402715967 -379.408546733 -379.408546733 Force two-norm initial, final = 0.892729 6.14252e-12 Force max component initial, final = 0.862614 4.70767e-12 Final line search alpha, max atom move = 1 4.70767e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6822 | 1.6822 | 1.6822 | 0.0 | 86.97 Neigh | 0.068422 | 0.068422 | 0.068422 | 0.0 | 3.54 Comm | 0.045534 | 0.045534 | 0.045534 | 0.0 | 2.35 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.0011387 | 0.0011387 | 0.0011387 | 0.0 | 0.06 Other | | 0.1367 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35855 ave 35855 max 35855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35855 Ave neighs/atom = 309.095 Neighbor list builds = 79 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 : 917349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917349 -379.5478 -379.5478 -298.25837 39.536873 74.232788 -1008.5448 -379.5478 0 917400 -379.55348 -379.55348 -112.45898 -148.74429 -218.8646 30.231954 -379.55348 0 917500 -379.55403 -379.55403 14.121567 11.335345 5.6376022 25.391755 -379.55403 0 917600 -379.55404 -379.55404 7.2642884 7.1107836 15.445886 -0.7638042 -379.55404 0 917700 -379.55405 -379.55405 -0.033554475 -0.037158628 -0.02613995 -0.037364847 -379.55405 0 917800 -379.55405 -379.55405 0.0038993758 0.004092001 0.0055922982 0.0020138282 -379.55405 0 917900 -379.55405 -379.55405 9.1503193e-06 8.7183776e-05 1.3115666e-05 -7.2848484e-05 -379.55405 0 917953 -379.55405 -379.55405 -5.6473646e-07 -6.6975082e-07 -8.6640357e-07 -1.58055e-07 -379.55405 0 Loop time of 1.4642 on 1 procs for 604 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.547796106 -379.554048189 -379.554048189 Force two-norm initial, final = 0.910193 1.32115e-09 Force max component initial, final = 0.882119 7.57412e-10 Final line search alpha, max atom move = 1 7.57412e-10 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1188 | 1.1188 | 1.1188 | 0.0 | 76.41 Neigh | 0.21176 | 0.21176 | 0.21176 | 0.0 | 14.46 Comm | 0.041339 | 0.041339 | 0.041339 | 0.0 | 2.82 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.05 Other | | 0.0913 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35895 ave 35895 max 35895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35895 Ave neighs/atom = 309.44 Neighbor list builds = 246 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 917953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917953 -379.71665 -379.71665 -284.42603 140.04528 -31.535723 -961.78764 -379.71665 0 918000 -379.72245 -379.72245 32.872871 14.571978 144.19622 -60.149583 -379.72245 0 918100 -379.72265 -379.72265 -2.2676561 -4.959888 1.5991827 -3.442263 -379.72265 0 918200 -379.72265 -379.72265 1.4055126 3.7615461 1.9618932 -1.5069015 -379.72265 0 918300 -379.72265 -379.72265 -0.68483022 -0.95963567 -1.1138276 0.018972578 -379.72265 0 918400 -379.72265 -379.72265 0.11554905 0.19541832 -0.37712877 0.52835759 -379.72265 0 918500 -379.72265 -379.72265 0.11405902 0.02730659 0.13990761 0.17496285 -379.72265 0 918600 -379.72265 -379.72265 0.012320751 0.014621438 0.0042201625 0.018120652 -379.72265 0 918620 -379.72265 -379.72265 0.016213504 0.0040846839 0.0038614047 0.040694424 -379.72265 0 Loop time of 1.43373 on 1 procs for 667 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.71664668 -379.722650953 -379.722650953 Force two-norm initial, final = 0.882185 3.67273e-05 Force max component initial, final = 0.840826 3.55802e-05 Final line search alpha, max atom move = 1 3.55802e-05 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2297 | 1.2297 | 1.2297 | 0.0 | 85.77 Neigh | 0.068801 | 0.068801 | 0.068801 | 0.0 | 4.80 Comm | 0.034827 | 0.034827 | 0.034827 | 0.0 | 2.43 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.06 Other | | 0.09937 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35935 ave 35935 max 35935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35935 Ave neighs/atom = 309.784 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 : 918620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918620 -379.89917 -379.89917 -226.56147 285.73362 -65.742276 -899.67576 -379.89917 0 918700 -379.90454 -379.90454 12.242093 -40.333963 24.447028 52.613213 -379.90454 0 918800 -379.90457 -379.90457 -0.26895078 -0.55059537 0.44024784 -0.69650481 -379.90457 0 918900 -379.90457 -379.90457 -0.46211653 -0.65137916 0.80534181 -1.5403123 -379.90457 0 919000 -379.90457 -379.90457 0.0084180686 0.0059261334 0.010375209 0.0089528631 -379.90457 0 919100 -379.90457 -379.90457 0.00058707227 0.00063433054 0.00047092226 0.000655964 -379.90457 0 919200 -379.90457 -379.90457 -3.8775633e-07 -4.3134168e-07 -5.4255193e-06 4.693592e-06 -379.90457 0 919300 -379.90457 -379.90457 2.6844815e-08 -1.8512308e-07 -3.0397292e-07 5.6963044e-07 -379.90457 0 919360 -379.90457 -379.90457 7.0631729e-09 1.0703973e-08 5.5274747e-09 4.958071e-09 -379.90457 0 Loop time of 1.61929 on 1 procs for 740 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.89917077 -379.904573511 -379.904573511 Force two-norm initial, final = 0.861544 1.72862e-11 Force max component initial, final = 0.78623 9.34887e-12 Final line search alpha, max atom move = 1 9.34887e-12 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3833 | 1.3833 | 1.3833 | 0.0 | 85.43 Neigh | 0.082364 | 0.082364 | 0.082364 | 0.0 | 5.09 Comm | 0.039701 | 0.039701 | 0.039701 | 0.0 | 2.45 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.00097799 | 0.00097799 | 0.00097799 | 0.0 | 0.06 Other | | 0.1128 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35939 ave 35939 max 35939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35939 Ave neighs/atom = 309.819 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 : 919360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919360 -380.0836 -380.0836 -170.95175 406.69365 -22.299471 -897.24944 -380.0836 0 919400 -380.08827 -380.08827 59.12812 43.382061 96.752306 37.249994 -380.08827 0 919500 -380.08846 -380.08846 3.029976 3.257696 2.4428267 3.3894054 -380.08846 0 919600 -380.08846 -380.08846 2.8457119 2.2488219 1.8216386 4.4666751 -380.08846 0 919700 -380.08846 -380.08846 -0.14175625 0.035194421 -0.17885921 -0.28160397 -380.08846 0 919800 -380.08846 -380.08846 0.0014629748 0.0008198218 0.0022152207 0.0013538818 -380.08846 0 919900 -380.08846 -380.08846 0.0030568946 0.015118674 -0.00097241361 -0.0049755767 -380.08846 0 919934 -380.08846 -380.08846 0.010003761 0.043807854 -0.0059491912 -0.0078473786 -380.08846 0 Loop time of 1.29317 on 1 procs for 574 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.083597926 -380.08846122 -380.08846122 Force two-norm initial, final = 0.892014 3.96653e-05 Force max component initial, final = 0.783905 3.82519e-05 Final line search alpha, max atom move = 1 3.82519e-05 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0702 | 1.0702 | 1.0702 | 0.0 | 82.76 Neigh | 0.10274 | 0.10274 | 0.10274 | 0.0 | 7.95 Comm | 0.032928 | 0.032928 | 0.032928 | 0.0 | 2.55 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.06 Other | | 0.08637 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 Neighbor list builds = 122 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 919934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919934 -380.2592 -380.2592 -164.63694 419.45946 58.331988 -971.70228 -380.2592 0 920000 -380.26352 -380.26352 -54.851328 -70.300127 -38.94893 -55.304926 -380.26352 0 920100 -380.2636 -380.2636 4.8500776 0.91661899 5.4012709 8.2323428 -380.2636 0 920200 -380.26361 -380.26361 -1.4445331 0.9097755 0.2861125 -5.5294872 -380.26361 0 920300 -380.26361 -380.26361 1.3139255 0.75260556 0.52199746 2.6671736 -380.26361 0 920400 -380.26361 -380.26361 -0.10650597 -0.12191196 0.25523758 -0.45284355 -380.26361 0 920500 -380.26361 -380.26361 -0.030425987 -0.094530254 0.0003930258 0.0028592658 -380.26361 0 920600 -380.26361 -380.26361 -0.0050849801 0.010896553 -0.012224631 -0.013926862 -380.26361 0 920675 -380.26361 -380.26361 -5.8755049e-06 -0.00010799931 -0.00011242779 0.00020280058 -380.26361 0 Loop time of 1.67611 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 = -380.259204739 -380.263607544 -380.263607544 Force two-norm initial, final = 0.950772 2.64474e-07 Force max component initial, final = 0.848805 1.77217e-07 Final line search alpha, max atom move = 1 1.77217e-07 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3846 | 1.3846 | 1.3846 | 0.0 | 82.61 Neigh | 0.13591 | 0.13591 | 0.13591 | 0.0 | 8.11 Comm | 0.042452 | 0.042452 | 0.042452 | 0.0 | 2.53 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.0010026 | 0.0010026 | 0.0010026 | 0.0 | 0.06 Other | | 0.112 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35982 ave 35982 max 35982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35982 Ave neighs/atom = 310.19 Neighbor list builds = 156 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 920675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920675 -380.41699 -380.41699 -218.04153 231.15418 105.08318 -990.36195 -380.41699 0 920700 -380.42011 -380.42011 -60.698352 -97.226227 -51.886871 -32.98196 -380.42011 0 920800 -380.42043 -380.42043 2.3645492 0.0075529985 21.631054 -14.544959 -380.42043 0 920900 -380.42044 -380.42044 5.8963815 9.524493 4.5440335 3.620618 -380.42044 0 921000 -380.42044 -380.42044 1.6220599 2.0431649 1.026583 1.7964319 -380.42044 0 921100 -380.42044 -380.42044 0.019685222 -0.060694264 0.059359641 0.060390289 -380.42044 0 921200 -380.42044 -380.42044 0.026383682 0.06067583 0.014573927 0.0039012886 -380.42044 0 921300 -380.42044 -380.42044 0.00030367948 0.00076439288 -0.0017510342 0.0018976798 -380.42044 0 921400 -380.42044 -380.42044 -7.9976309e-07 1.6455109e-05 1.8910737e-05 -3.7765135e-05 -380.42044 0 921500 -380.42044 -380.42044 7.7257062e-09 4.5255889e-09 2.3338441e-09 1.6317686e-08 -380.42044 0 921527 -380.42044 -380.42044 8.6068854e-10 3.6036531e-09 -2.0407822e-09 1.0191947e-09 -380.42044 0 Loop time of 1.86986 on 1 procs for 852 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.416989333 -380.420442963 -380.420442963 Force two-norm initial, final = 0.912454 5.08981e-12 Force max component initial, final = 0.864991 3.14612e-12 Final line search alpha, max atom move = 1 3.14612e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.583 | 1.583 | 1.583 | 0.0 | 84.66 Neigh | 0.11131 | 0.11131 | 0.11131 | 0.0 | 5.95 Comm | 0.045927 | 0.045927 | 0.045927 | 0.0 | 2.46 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.0014431 | 0.0014431 | 0.0014431 | 0.0 | 0.08 Other | | 0.1279 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35990 ave 35990 max 35990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35990 Ave neighs/atom = 310.259 Neighbor list builds = 128 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 : 921527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921527 -380.54984 -380.54984 -318.8969 -161.29932 84.036458 -879.42784 -380.54984 0 921600 -380.552 -380.552 -3.8505004 -7.2314407 -4.1138616 -0.2061988 -380.552 0 921700 -380.55202 -380.55202 1.9343731 3.9840926 1.1807499 0.63827696 -380.55202 0 921800 -380.55202 -380.55202 0.56822691 0.3684319 0.72663778 0.60961104 -380.55202 0 921900 -380.55203 -380.55203 -0.49884633 -0.56585482 -0.45416769 -0.47651649 -380.55203 0 922000 -380.55203 -380.55203 -0.84889722 -0.67968719 -0.797081 -1.0699235 -380.55203 0 922093 -380.55203 -380.55203 0.0091064588 0.032154231 0.015079343 -0.019914198 -380.55203 0 Loop time of 1.23091 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 = -380.549841918 -380.552025369 -380.552025369 Force two-norm initial, final = 0.79805 6.58078e-05 Force max component initial, final = 0.767993 2.80735e-05 Final line search alpha, max atom move = 1 2.80735e-05 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0604 | 1.0604 | 1.0604 | 0.0 | 86.15 Neigh | 0.055145 | 0.055145 | 0.055145 | 0.0 | 4.48 Comm | 0.029382 | 0.029382 | 0.029382 | 0.0 | 2.39 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.06 Other | | 0.08505 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36034 ave 36034 max 36034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36034 Ave neighs/atom = 310.638 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 : 922093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922093 -380.65318 -380.65318 -357.15025 -480.1042 99.306685 -690.65323 -380.65318 0 922100 -380.6539 -380.6539 -43.725585 -155.35815 -61.313736 85.495132 -380.6539 0 922200 -380.65438 -380.65438 -5.2951415 -5.8453644 -3.3651081 -6.674952 -380.65438 0 922300 -380.65438 -380.65438 -1.8303626 -1.9191108 -2.5517231 -1.020254 -380.65438 0 922400 -380.65438 -380.65438 -1.0036352 -0.65924938 -0.27427873 -2.0773776 -380.65438 0 922500 -380.65438 -380.65438 0.17497041 0.219904 0.14132217 0.16368505 -380.65438 0 922600 -380.65438 -380.65438 0.0067658591 0.009907311 0.0063965339 0.0039937325 -380.65438 0 922700 -380.65438 -380.65438 -2.5515807e-05 -3.3128147e-05 -0.00012076758 7.7348307e-05 -380.65438 0 922800 -380.65438 -380.65438 -4.5351515e-06 -4.3996531e-06 -4.1793595e-06 -5.0264419e-06 -380.65438 0 922900 -380.65438 -380.65438 3.4277617e-07 3.5136688e-07 3.6512852e-07 3.118331e-07 -380.65438 0 922988 -380.65438 -380.65438 6.3801839e-09 7.1337283e-09 5.451718e-09 6.5551056e-09 -380.65438 0 Loop time of 1.83732 on 1 procs for 895 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.653177105 -380.654381174 -380.654381174 Force two-norm initial, final = 0.746554 1.28946e-11 Force max component initial, final = 0.603019 6.22833e-12 Final line search alpha, max atom move = 1 6.22833e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6285 | 1.6285 | 1.6285 | 0.0 | 88.64 Neigh | 0.036001 | 0.036001 | 0.036001 | 0.0 | 1.96 Comm | 0.042031 | 0.042031 | 0.042031 | 0.0 | 2.29 Output | 0.00027752 | 0.00027752 | 0.00027752 | 0.0 | 0.02 Modify | 0.0011778 | 0.0011778 | 0.0011778 | 0.0 | 0.06 Other | | 0.1293 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 922988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922988 -380.72546 -380.72546 -330.73405 -651.52043 161.49791 -502.17964 -380.72546 0 923000 -380.72591 -380.72591 7.0218639 -8.3542018 -95.811083 125.23088 -380.72591 0 923100 -380.72612 -380.72612 21.624072 16.506895 18.498018 29.867303 -380.72612 0 923200 -380.72614 -380.72614 -5.5897804 -7.2326625 -6.6085682 -2.9281104 -380.72614 0 923300 -380.72614 -380.72614 0.028376112 1.7995913 1.6627452 -3.3772082 -380.72614 0 923400 -380.72614 -380.72614 -1.732752 -1.870232 -2.7478752 -0.58014895 -380.72614 0 923500 -380.72614 -380.72614 0.014988867 0.019806361 0.0092878644 0.015872377 -380.72614 0 923600 -380.72614 -380.72614 2.3000147e-05 1.398061e-05 4.0664586e-05 1.4355246e-05 -380.72614 0 923700 -380.72614 -380.72614 -1.2224618e-07 -1.4054216e-07 -1.5555611e-07 -7.0640273e-08 -380.72614 0 923800 -380.72614 -380.72614 -4.5835395e-09 9.183368e-09 -1.0246065e-08 -1.2687922e-08 -380.72614 0 923867 -380.72614 -380.72614 -6.9132184e-09 -9.2471902e-09 -2.3033993e-09 -9.1890656e-09 -380.72614 0 Loop time of 1.85122 on 1 procs for 879 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.725459259 -380.726138064 -380.726138064 Force two-norm initial, final = 0.734743 1.16225e-11 Force max component initial, final = 0.568719 8.07291e-12 Final line search alpha, max atom move = 1 8.07291e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5376 | 1.5376 | 1.5376 | 0.0 | 83.06 Neigh | 0.14214 | 0.14214 | 0.14214 | 0.0 | 7.68 Comm | 0.046992 | 0.046992 | 0.046992 | 0.0 | 2.54 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.0010526 | 0.0010526 | 0.0010526 | 0.0 | 0.06 Other | | 0.1232 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 184 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 923867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923867 -380.76829 -380.76829 -256.78642 -700.35004 250.43962 -320.44884 -380.76829 0 923900 -380.76865 -380.76865 4.8736718 9.2193688 23.039932 -17.638285 -380.76865 0 924000 -380.76868 -380.76868 -0.19807953 -4.6851509 1.5036766 2.5872357 -380.76868 0 924100 -380.76869 -380.76869 -0.9058464 -2.2276248 -1.939079 1.4491645 -380.76869 0 924200 -380.76869 -380.76869 0.072283048 0.38196497 0.052300868 -0.21741669 -380.76869 0 924300 -380.76869 -380.76869 -0.035478391 -0.044799302 -0.024025452 -0.037610418 -380.76869 0 924400 -380.76869 -380.76869 0.0050496231 0.0071819057 0.013531337 -0.0055643731 -380.76869 0 924500 -380.76869 -380.76869 0.0027949126 0.0020343699 0.00080762397 0.005542744 -380.76869 0 924525 -380.76869 -380.76869 0.0021943584 0.0040267013 0.00060303778 0.0019533362 -380.76869 0 Loop time of 1.2532 on 1 procs for 658 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.768289701 -380.768685473 -380.768685473 Force two-norm initial, final = 0.707923 3.98531e-06 Force max component initial, final = 0.611205 3.51498e-06 Final line search alpha, max atom move = 1 3.51498e-06 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1099 | 1.1099 | 1.1099 | 0.0 | 88.57 Neigh | 0.027099 | 0.027099 | 0.027099 | 0.0 | 2.16 Comm | 0.028577 | 0.028577 | 0.028577 | 0.0 | 2.28 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.06 Other | | 0.0867 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 924525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924525 -380.78407 -380.78407 -113.61512 -575.29459 358.85243 -124.40321 -380.78407 0 924600 -380.78427 -380.78427 -0.71298147 -2.5245559 -1.6826651 2.0682765 -380.78427 0 924700 -380.78427 -380.78427 0.22172793 -1.5370728 0.4091977 1.7930589 -380.78427 0 924800 -380.78428 -380.78428 0.069374665 -0.26062937 0.019210907 0.44954246 -380.78428 0 924900 -380.78428 -380.78428 -0.0044183631 -0.0069442707 -0.0041404581 -0.0021703606 -380.78428 0 925000 -380.78428 -380.78428 -0.00060367204 -6.1517399e-05 -0.00025115742 -0.0014983413 -380.78428 0 925100 -380.78428 -380.78428 1.8543732e-05 3.136262e-05 -5.2406352e-06 2.950921e-05 -380.78428 0 925200 -380.78428 -380.78428 -8.8615064e-08 -8.8152272e-08 -6.1119226e-08 -1.165737e-07 -380.78428 0 925278 -380.78428 -380.78428 3.626684e-09 -1.7433453e-09 7.0807018e-09 5.5426956e-09 -380.78428 0 Loop time of 1.45921 on 1 procs for 753 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.784069178 -380.784275344 -380.784275344 Force two-norm initial, final = 0.601794 1.02307e-11 Force max component initial, final = 0.501975 6.1757e-12 Final line search alpha, max atom move = 1 6.1757e-12 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3056 | 1.3056 | 1.3056 | 0.0 | 89.47 Neigh | 0.01499 | 0.01499 | 0.01499 | 0.0 | 1.03 Comm | 0.03339 | 0.03339 | 0.03339 | 0.0 | 2.29 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00086308 | 0.00086308 | 0.00086308 | 0.0 | 0.06 Other | | 0.1042 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 925278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925278 -380.77446 -380.77446 72.572199 -321.2078 468.9769 69.947499 -380.77446 0 925300 -380.77459 -380.77459 5.6674772 -2.7192821 2.6829927 17.038721 -380.77459 0 925400 -380.7746 -380.7746 -0.20737541 0.17383736 -0.016236244 -0.77972736 -380.7746 0 925500 -380.7746 -380.7746 -0.36064683 -0.11514498 -0.45408324 -0.51271228 -380.7746 0 925600 -380.7746 -380.7746 0.080482303 0.056158703 0.057392772 0.12789543 -380.7746 0 925700 -380.7746 -380.7746 0.0030859778 0.003880427 0.013220415 -0.0078429089 -380.7746 0 925800 -380.7746 -380.7746 4.4017037e-06 1.5284208e-06 -2.3794988e-06 1.4056189e-05 -380.7746 0 925900 -380.7746 -380.7746 -8.3244286e-08 -2.06753e-08 -1.177882e-07 -1.1126936e-07 -380.7746 0 926000 -380.7746 -380.7746 -1.4198652e-08 -1.2422732e-08 -2.3469712e-08 -6.7035112e-09 -380.7746 0 926042 -380.7746 -380.7746 1.9538512e-09 2.1790382e-09 2.719033e-09 9.634823e-10 -380.7746 0 Loop time of 1.49933 on 1 procs for 764 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.774459581 -380.774596285 -380.774596285 Force two-norm initial, final = 0.499878 5.26806e-12 Force max component initial, final = 0.409175 2.37167e-12 Final line search alpha, max atom move = 1 2.37167e-12 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3452 | 1.3452 | 1.3452 | 0.0 | 89.72 Neigh | 0.011073 | 0.011073 | 0.011073 | 0.0 | 0.74 Comm | 0.033728 | 0.033728 | 0.033728 | 0.0 | 2.25 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.000911 | 0.000911 | 0.000911 | 0.0 | 0.06 Other | | 0.1082 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 926042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926042 -380.74144 -380.74144 249.46019 -49.782568 552.65751 245.50563 -380.74144 0 926100 -380.74166 -380.74166 -1.3710292 11.071598 -1.8559346 -13.328751 -380.74166 0 926200 -380.74166 -380.74166 -1.166108 -5.3321527 -0.6077753 2.441604 -380.74166 0 926300 -380.74166 -380.74166 2.5664486 4.1002228 1.8369254 1.7621977 -380.74166 0 926400 -380.74166 -380.74166 -0.17522065 -0.1093787 0.097919233 -0.51420248 -380.74166 0 926500 -380.74166 -380.74166 -0.81776708 -0.92471138 -0.72894125 -0.79964859 -380.74166 0 926600 -380.74166 -380.74166 -0.0057878912 -0.011074038 0.0015835571 -0.0078731931 -380.74166 0 926700 -380.74166 -380.74166 -3.2907905e-05 -0.00034785453 0.00015715522 9.1975588e-05 -380.74166 0 926800 -380.74166 -380.74166 -1.0310208e-06 5.4654248e-06 -8.8293621e-07 -7.6755511e-06 -380.74166 0 926896 -380.74166 -380.74166 -3.1044318e-08 -1.2231193e-07 2.9546305e-08 -3.6732632e-10 -380.74166 0 Loop time of 1.65449 on 1 procs for 854 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.741441396 -380.741660767 -380.741660767 Force two-norm initial, final = 0.530441 1.10707e-10 Force max component initial, final = 0.482209 1.06758e-10 Final line search alpha, max atom move = 1 1.06758e-10 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4805 | 1.4805 | 1.4805 | 0.0 | 89.48 Neigh | 0.01958 | 0.01958 | 0.01958 | 0.0 | 1.18 Comm | 0.037142 | 0.037142 | 0.037142 | 0.0 | 2.24 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.0010049 | 0.0010049 | 0.0010049 | 0.0 | 0.06 Other | | 0.1161 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 926896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926896 -380.68946 -380.68946 378.13243 140.78231 581.28621 412.32878 -380.68946 0 926900 -380.68959 -380.68959 -5.8024549 -310.23404 105.94047 186.88621 -380.68959 0 927000 -380.68998 -380.68998 -2.0576608 -0.96767284 -2.4198081 -2.7855016 -380.68998 0 927100 -380.68998 -380.68998 -0.30709716 0.58756198 -1.6349202 0.1260667 -380.68998 0 927200 -380.68998 -380.68998 0.81697184 0.027682853 0.9919408 1.4312919 -380.68998 0 927300 -380.68998 -380.68998 0.11084949 -0.019434369 -0.19880038 0.55078322 -380.68998 0 927400 -380.68998 -380.68998 -0.022463556 -0.067125728 -0.021155953 0.020891014 -380.68998 0 927500 -380.68998 -380.68998 -0.0130197 -0.058572398 -0.0015674426 0.021080739 -380.68998 0 927600 -380.68998 -380.68998 -0.0028914307 -0.11226988 0.055445235 0.048150355 -380.68998 0 927645 -380.68998 -380.68998 0.0036214783 0.0057177894 0.0012541093 0.0038925361 -380.68998 0 Loop time of 1.88894 on 1 procs for 749 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 = -380.689458204 -380.689976387 -380.689976387 Force two-norm initial, final = 0.637113 6.27785e-06 Force max component initial, final = 0.507278 4.99157e-06 Final line search alpha, max atom move = 1 4.99157e-06 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6333 | 1.6333 | 1.6333 | 0.0 | 86.46 Neigh | 0.033064 | 0.033064 | 0.033064 | 0.0 | 1.75 Comm | 0.035861 | 0.035861 | 0.035861 | 0.0 | 1.90 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.00092292 | 0.00092292 | 0.00092292 | 0.0 | 0.05 Other | | 0.1856 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 927645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927645 -380.62691 -380.62691 411.61942 143.17472 536.94573 554.73782 -380.62691 0 927700 -380.62798 -380.62798 1.3574986 0.52773718 -7.6582937 11.203052 -380.62798 0 927800 -380.62801 -380.62801 0.7045867 2.2864017 1.0296557 -1.2022973 -380.62801 0 927900 -380.62801 -380.62801 0.038523719 0.87422458 -1.0200878 0.26143441 -380.62801 0 928000 -380.62801 -380.62801 0.00095355135 -0.042069366 0.03101317 0.01391685 -380.62801 0 928100 -380.62801 -380.62801 -0.00017475528 -0.0067601723 -0.001473211 0.0077091175 -380.62801 0 928200 -380.62801 -380.62801 -0.00018415698 -0.00036708894 0.00028337955 -0.00046876154 -380.62801 0 928216 -380.62801 -380.62801 -1.0910389e-05 0.00011131611 -0.00019529667 5.1249387e-05 -380.62801 0 Loop time of 1.37324 on 1 procs for 571 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.626908652 -380.628007034 -380.628007034 Force two-norm initial, final = 0.692663 6.04324e-07 Force max component initial, final = 0.484239 1.70499e-07 Final line search alpha, max atom move = 1 1.70499e-07 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1653 | 1.1653 | 1.1653 | 0.0 | 84.86 Neigh | 0.067394 | 0.067394 | 0.067394 | 0.0 | 4.91 Comm | 0.031018 | 0.031018 | 0.031018 | 0.0 | 2.26 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.05 Other | | 0.1086 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36050 ave 36050 max 36050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36050 Ave neighs/atom = 310.776 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 : 928216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928216 -380.56235 -380.56235 249.30053 -218.82911 424.24288 542.48783 -380.56235 0 928300 -380.56353 -380.56353 -7.8497308 -10.277386 -7.89848 -5.3733259 -380.56353 0 928400 -380.56354 -380.56354 -1.3026964 -1.1507619 -1.1924127 -1.5649145 -380.56354 0 928500 -380.56354 -380.56354 -0.37823469 -0.32591658 -0.44222257 -0.36656491 -380.56354 0 928600 -380.56354 -380.56354 -0.001251708 -0.018150575 0.0088870251 0.0055084258 -380.56354 0 928700 -380.56354 -380.56354 -2.4214056e-05 0.00035236317 -0.00019852751 -0.00022647783 -380.56354 0 928800 -380.56354 -380.56354 -2.6897718e-08 -1.1937961e-07 -1.9249879e-07 2.3118524e-07 -380.56354 0 928900 -380.56354 -380.56354 -2.8820822e-09 4.3335053e-12 4.1476605e-09 -1.279824e-08 -380.56354 0 928914 -380.56354 -380.56354 -7.9327089e-09 -9.240062e-09 2.1224846e-09 -1.6680549e-08 -380.56354 0 Loop time of 1.82229 on 1 procs for 698 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 = -380.56235488 -380.56354295 -380.56354295 Force two-norm initial, final = 0.639023 1.76554e-11 Force max component initial, final = 0.473689 1.45641e-11 Final line search alpha, max atom move = 1 1.45641e-11 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5919 | 1.5919 | 1.5919 | 0.0 | 87.36 Neigh | 0.061362 | 0.061362 | 0.061362 | 0.0 | 3.37 Comm | 0.051558 | 0.051558 | 0.051558 | 0.0 | 2.83 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00084949 | 0.00084949 | 0.00084949 | 0.0 | 0.05 Other | | 0.1164 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36062 ave 36062 max 36062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36062 Ave neighs/atom = 310.879 Neighbor list builds = 69 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 : 928914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928914 -380.49984 -380.49984 67.853771 -537.40365 301.23472 439.73024 -380.49984 0 929000 -380.50071 -380.50071 -12.815605 -20.943472 -7.7618724 -9.741472 -380.50071 0 929100 -380.50072 -380.50072 -0.6088935 -0.39918531 -0.032516192 -1.394979 -380.50072 0 929200 -380.50072 -380.50072 0.46863881 -0.17896646 0.57450259 1.0103803 -380.50072 0 929300 -380.50072 -380.50072 -0.11677141 -0.11849718 -0.13744508 -0.094371981 -380.50072 0 929400 -380.50072 -380.50072 -0.013969862 -0.073043735 0.052375367 -0.02124122 -380.50072 0 929500 -380.50072 -380.50072 -0.019799274 -0.016369253 -0.0090421228 -0.033986448 -380.50072 0 929525 -380.50072 -380.50072 0.031624491 0.041190635 0.02705945 0.026623389 -380.50072 0 Loop time of 2.30098 on 1 procs for 611 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 = -380.499840944 -380.500717385 -380.500717385 Force two-norm initial, final = 0.665646 5.75074e-05 Force max component initial, final = 0.469343 3.59907e-05 Final line search alpha, max atom move = 1 3.59907e-05 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9058 | 1.9058 | 1.9058 | 0.0 | 82.82 Neigh | 0.17632 | 0.17632 | 0.17632 | 0.0 | 7.66 Comm | 0.043451 | 0.043451 | 0.043451 | 0.0 | 1.89 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.03 Other | | 0.1746 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36002 ave 36002 max 36002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36002 Ave neighs/atom = 310.362 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 : 929525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929525 -380.44746 -380.44746 16.301419 -493.54117 194.82973 347.61569 -380.44746 0 929600 -380.44801 -380.44801 -12.974087 -9.9420447 -14.120555 -14.859662 -380.44801 0 929700 -380.44802 -380.44802 0.31913223 -2.1764867 0.34757531 2.7863081 -380.44802 0 929800 -380.44802 -380.44802 0.56475287 0.46998426 1.8734359 -0.64916156 -380.44802 0 929900 -380.44802 -380.44802 -0.26546157 -1.988981 0.67018104 0.52241522 -380.44802 0 930000 -380.44802 -380.44802 -0.078879364 0.075311831 -0.12025425 -0.19169567 -380.44802 0 930100 -380.44802 -380.44802 -0.0004177267 -0.00083370938 9.2624198e-05 -0.00051209493 -380.44802 0 930200 -380.44802 -380.44802 -5.314825e-05 6.4023744e-05 -4.9855619e-05 -0.00017361288 -380.44802 0 930216 -380.44802 -380.44802 -0.00014748149 -0.00017439554 -7.9446769e-05 -0.00018860216 -380.44802 0 Loop time of 1.34675 on 1 procs for 691 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 = -380.447457671 -380.448024242 -380.448024242 Force two-norm initial, final = 0.557183 2.36274e-07 Force max component initial, final = 0.431072 1.64699e-07 Final line search alpha, max atom move = 1 1.64699e-07 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1831 | 1.1831 | 1.1831 | 0.0 | 87.85 Neigh | 0.034488 | 0.034488 | 0.034488 | 0.0 | 2.56 Comm | 0.047961 | 0.047961 | 0.047961 | 0.0 | 3.56 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.01 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.05 Other | | 0.08035 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35986 ave 35986 max 35986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35986 Ave neighs/atom = 310.224 Neighbor list builds = 48 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 930216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930216 -380.4152 -380.4152 6.9011964 -289.31396 86.019686 223.99787 -380.4152 0 930300 -380.41542 -380.41542 -0.86956044 3.8294902 -0.75473818 -5.6834333 -380.41542 0 930400 -380.41543 -380.41543 -1.9210161 -1.2523092 -2.5761436 -1.9345954 -380.41543 0 930500 -380.41543 -380.41543 -0.025172809 -0.092918355 0.006258566 0.011141363 -380.41543 0 930600 -380.41543 -380.41543 -0.070133401 -0.048284955 -0.09339516 -0.068720086 -380.41543 0 930700 -380.41543 -380.41543 -5.9356917e-05 -4.4335742e-05 -0.0001142739 -1.9461107e-05 -380.41543 0 930800 -380.41543 -380.41543 -1.0986503e-06 -2.4789987e-05 1.002781e-05 1.1466227e-05 -380.41543 0 930900 -380.41543 -380.41543 1.1882993e-07 8.4730171e-08 1.3307197e-07 1.3868765e-07 -380.41543 0 931000 -380.41543 -380.41543 -2.1051488e-09 -7.7268044e-09 1.0095592e-08 -8.6842342e-09 -380.41543 0 931048 -380.41543 -380.41543 1.5622088e-09 -3.3753069e-10 2.7755493e-09 2.2486078e-09 -380.41543 0 Loop time of 1.75778 on 1 procs for 832 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 = -380.4152016 -380.41542616 -380.41542616 Force two-norm initial, final = 0.330155 5.60696e-12 Force max component initial, final = 0.252708 2.42433e-12 Final line search alpha, max atom move = 1 2.42433e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5084 | 1.5084 | 1.5084 | 0.0 | 85.81 Neigh | 0.050845 | 0.050845 | 0.050845 | 0.0 | 2.89 Comm | 0.050821 | 0.050821 | 0.050821 | 0.0 | 2.89 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.017003 | 0.017003 | 0.017003 | 0.0 | 0.97 Other | | 0.1306 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35954 ave 35954 max 35954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35954 Ave neighs/atom = 309.948 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 : 931048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931048 -380.40905 -380.40905 -6.0604515 -44.408347 -28.385822 54.612814 -380.40905 0 931100 -380.40907 -380.40907 3.0559435 -2.1747499 2.3541958 8.9883846 -380.40907 0 931200 -380.40908 -380.40908 4.7974867 6.6773707 5.4597682 2.2553212 -380.40908 0 931300 -380.40908 -380.40908 -4.3443027 -2.5574241 -5.344974 -5.13051 -380.40908 0 931400 -380.40908 -380.40908 -0.03256353 -0.1422857 -0.075886001 0.12048111 -380.40908 0 931500 -380.40908 -380.40908 -0.0015793391 -0.0013727855 0.0047526145 -0.0081178463 -380.40908 0 931600 -380.40908 -380.40908 0.0023196408 0.0031238161 0.0014750095 0.0023600967 -380.40908 0 931700 -380.40908 -380.40908 -4.8817763e-05 -6.7955859e-05 -5.969218e-05 -1.8805251e-05 -380.40908 0 931800 -380.40908 -380.40908 2.4173164e-06 3.2412184e-06 1.4775407e-06 2.5331902e-06 -380.40908 0 931858 -380.40908 -380.40908 3.2673521e-08 3.9235514e-08 2.9449369e-08 2.933568e-08 -380.40908 0 Loop time of 1.56131 on 1 procs for 810 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 = -380.409045693 -380.40907806 -380.40907806 Force two-norm initial, final = 0.0676779 5.10884e-11 Force max component initial, final = 0.0477044 3.42731e-11 Final line search alpha, max atom move = 1 3.42731e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4138 | 1.4138 | 1.4138 | 0.0 | 90.55 Neigh | 0.01474 | 0.01474 | 0.01474 | 0.0 | 0.94 Comm | 0.03257 | 0.03257 | 0.03257 | 0.0 | 2.09 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.00085258 | 0.00085258 | 0.00085258 | 0.0 | 0.05 Other | | 0.09912 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 931858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931858 -380.42911 -380.42911 -34.026908 192.98312 -145.1626 -149.90124 -380.42911 0 931900 -380.42926 -380.42926 -8.0466474 -9.6210421 -24.84116 10.32226 -380.42926 0 932000 -380.42928 -380.42928 -7.7273347 -8.3687358 -15.141503 0.32823505 -380.42928 0 932100 -380.42928 -380.42928 0.11053277 0.20785793 -0.16472468 0.28846506 -380.42928 0 932200 -380.42929 -380.42929 -0.24103008 -0.083128855 -0.0078131131 -0.63214826 -380.42929 0 932300 -380.42929 -380.42929 0.39259242 0.067290474 0.63180355 0.47868323 -380.42929 0 932400 -380.42929 -380.42929 0.019776551 0.026122179 0.013136268 0.020071206 -380.42929 0 932500 -380.42929 -380.42929 0.00015332018 -8.9593196e-05 0.00084696437 -0.00029741064 -380.42929 0 932557 -380.42929 -380.42929 -1.3530634e-05 -3.4308918e-05 4.8646056e-05 -5.492904e-05 -380.42929 0 Loop time of 1.33563 on 1 procs for 699 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 = -380.429106993 -380.429285339 -380.429285339 Force two-norm initial, final = 0.251132 7.10246e-08 Force max component initial, final = 0.168571 4.79831e-08 Final line search alpha, max atom move = 1 4.79831e-08 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1804 | 1.1804 | 1.1804 | 0.0 | 88.38 Neigh | 0.044338 | 0.044338 | 0.044338 | 0.0 | 3.32 Comm | 0.029161 | 0.029161 | 0.029161 | 0.0 | 2.18 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 0.06 Other | | 0.08083 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 932557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932557 -380.4702 -380.4702 -85.299276 371.42542 -261.80271 -365.52054 -380.4702 0 932600 -380.47077 -380.47077 -26.056136 -108.81465 33.122145 -2.4758992 -380.47077 0 932700 -380.47083 -380.47083 -6.364809 -5.3516115 -3.8751477 -9.8676678 -380.47083 0 932800 -380.47083 -380.47083 0.91826089 0.58260106 -0.29780259 2.4699842 -380.47083 0 932900 -380.47083 -380.47083 -0.017619464 0.032180633 -0.044665684 -0.040373341 -380.47083 0 933000 -380.47083 -380.47083 -0.000932644 -2.8634983e-05 1.2315848e-05 -0.0027816129 -380.47083 0 933100 -380.47083 -380.47083 -0.0019101453 -0.00076959461 -0.0021044235 -0.0028564177 -380.47083 0 933200 -380.47083 -380.47083 -5.0393319e-05 -4.1111397e-05 -7.3453791e-05 -3.6614769e-05 -380.47083 0 933300 -380.47083 -380.47083 1.0531637e-08 3.4847448e-07 -3.2453723e-07 7.6576518e-09 -380.47083 0 933400 -380.47083 -380.47083 -7.7349535e-09 3.9944097e-09 -4.3219456e-08 1.6020186e-08 -380.47083 0 933448 -380.47083 -380.47083 1.1299322e-09 2.6115997e-09 -6.6990099e-10 1.448098e-09 -380.47083 0 Loop time of 1.85869 on 1 procs for 891 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 = -380.470196242 -380.470827806 -380.470827806 Force two-norm initial, final = 0.513991 3.4214e-12 Force max component initial, final = 0.324425 2.28033e-12 Final line search alpha, max atom move = 1 2.28033e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6338 | 1.6338 | 1.6338 | 0.0 | 87.90 Neigh | 0.057435 | 0.057435 | 0.057435 | 0.0 | 3.09 Comm | 0.04626 | 0.04626 | 0.04626 | 0.0 | 2.49 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00097585 | 0.00097585 | 0.00097585 | 0.0 | 0.05 Other | | 0.12 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 933448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933448 -380.52442 -380.52442 -207.85632 341.11615 -385.80348 -578.88163 -380.52442 0 933500 -380.52557 -380.52557 -37.141162 -33.809513 -7.3750287 -70.238945 -380.52557 0 933600 -380.52564 -380.52564 -5.9395863 -9.7489144 -11.986758 3.9169139 -380.52564 0 933700 -380.52565 -380.52565 -1.2514263 1.5349983 1.2493059 -6.538583 -380.52565 0 933800 -380.52565 -380.52565 0.01000502 -0.14363598 -0.11115715 0.28480819 -380.52565 0 933900 -380.52565 -380.52565 0.076827761 -0.29080567 0.15222659 0.36906236 -380.52565 0 934000 -380.52565 -380.52565 0.031012952 0.037252213 0.009895667 0.045890977 -380.52565 0 934100 -380.52565 -380.52565 1.1071702e-05 -0.00033230725 8.3626635e-05 0.00028189572 -380.52565 0 934200 -380.52565 -380.52565 1.9579898e-06 4.2205684e-06 3.9434124e-06 -2.2900113e-06 -380.52565 0 934300 -380.52565 -380.52565 2.0824708e-08 3.1641414e-08 1.2899516e-08 1.7933194e-08 -380.52565 0 934333 -380.52565 -380.52565 -1.3221271e-08 -6.3940309e-09 -1.5783303e-08 -1.7486481e-08 -380.52565 0 Loop time of 1.78218 on 1 procs for 885 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 = -380.524422024 -380.525651032 -380.525651032 Force two-norm initial, final = 0.683985 2.14282e-11 Force max component initial, final = 0.505583 1.52741e-11 Final line search alpha, max atom move = 1 1.52741e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4468 | 1.4468 | 1.4468 | 0.0 | 81.18 Neigh | 0.17011 | 0.17011 | 0.17011 | 0.0 | 9.54 Comm | 0.043025 | 0.043025 | 0.043025 | 0.0 | 2.41 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.00093508 | 0.00093508 | 0.00093508 | 0.0 | 0.05 Other | | 0.1211 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 Neighbor list builds = 190 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 934333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934333 -380.58617 -380.58617 -425.51417 -3.1762171 -524.45066 -748.91563 -380.58617 0 934400 -380.58783 -380.58783 -2.3686167 0.73977954 4.1591565 -12.004786 -380.58783 0 934500 -380.58788 -380.58788 -1.3306228 -1.0256691 -0.37092302 -2.5952761 -380.58788 0 934600 -380.58788 -380.58788 -0.72692159 0.0063964675 -0.4348171 -1.7523441 -380.58788 0 934700 -380.58788 -380.58788 0.016383133 -0.47084623 0.50318531 0.016810325 -380.58788 0 934800 -380.58788 -380.58788 -0.011936216 -0.011970975 -0.014446672 -0.0093910016 -380.58788 0 934900 -380.58788 -380.58788 -0.0039727044 -0.0034726623 -0.0039242628 -0.0045211882 -380.58788 0 935000 -380.58788 -380.58788 -0.0013852497 -0.0010133805 0.0026839681 -0.0058263368 -380.58788 0 935100 -380.58788 -380.58788 -2.9265901e-06 -2.0667555e-05 -1.3706469e-05 2.5594254e-05 -380.58788 0 935200 -380.58788 -380.58788 1.6404643e-08 -2.098986e-08 -3.9088974e-08 1.0929276e-07 -380.58788 0 935266 -380.58788 -380.58788 9.5327917e-09 1.4035194e-08 2.6190597e-09 1.1944121e-08 -380.58788 0 Loop time of 1.86865 on 1 procs for 933 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 = -380.586167436 -380.587878518 -380.587878518 Force two-norm initial, final = 0.808505 1.85178e-11 Force max component initial, final = 0.653974 1.22507e-11 Final line search alpha, max atom move = 1 1.22507e-11 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6212 | 1.6212 | 1.6212 | 0.0 | 86.76 Neigh | 0.083051 | 0.083051 | 0.083051 | 0.0 | 4.44 Comm | 0.05275 | 0.05275 | 0.05275 | 0.0 | 2.82 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.00094533 | 0.00094533 | 0.00094533 | 0.0 | 0.05 Other | | 0.1105 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 935266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935266 -380.64911 -380.64911 -472.61363 -121.61515 -624.17615 -672.04959 -380.64911 0 935300 -380.65016 -380.65016 32.431565 31.324843 20.062966 45.906884 -380.65016 0 935400 -380.65026 -380.65026 -23.361856 -12.945055 -21.238307 -35.902205 -380.65026 0 935500 -380.65027 -380.65027 -2.1693528 -4.3736068 -3.1613316 1.0268801 -380.65027 0 935600 -380.65027 -380.65027 -0.020065315 0.034872213 -0.042994928 -0.052073229 -380.65027 0 935700 -380.65027 -380.65027 -0.015685576 -0.018291862 -0.015389333 -0.013375533 -380.65027 0 935800 -380.65027 -380.65027 -1.4472289e-05 -1.2937581e-05 -7.4423319e-05 4.3944032e-05 -380.65027 0 935900 -380.65027 -380.65027 -1.6640835e-05 -1.9911524e-05 -2.5620955e-05 -4.3900251e-06 -380.65027 0 936000 -380.65027 -380.65027 -4.7199466e-07 -7.2642537e-07 -6.4641091e-07 -4.3147706e-08 -380.65027 0 936075 -380.65027 -380.65027 1.4321323e-08 1.7101569e-08 1.5441533e-08 1.0420866e-08 -380.65027 0 Loop time of 1.97951 on 1 procs for 809 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 = -380.649111917 -380.650266711 -380.650266711 Force two-norm initial, final = 0.814666 2.37089e-11 Force max component initial, final = 0.586679 1.4923e-11 Final line search alpha, max atom move = 1 1.4923e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7128 | 1.7128 | 1.7128 | 0.0 | 86.53 Neigh | 0.082796 | 0.082796 | 0.082796 | 0.0 | 4.18 Comm | 0.038193 | 0.038193 | 0.038193 | 0.0 | 1.93 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00091362 | 0.00091362 | 0.00091362 | 0.0 | 0.05 Other | | 0.1446 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 116 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 936075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936075 -380.69931 -380.69931 -347.0529 52.475889 -651.55724 -442.07735 -380.69931 0 936100 -380.69973 -380.69973 24.895924 14.018631 -7.310094 67.979236 -380.69973 0 936200 -380.69979 -380.69979 -2.8463831 -6.9345667 -1.5714655 -0.033117283 -380.69979 0 936300 -380.69979 -380.69979 -0.58586895 -2.2589649 -0.032396439 0.53375445 -380.69979 0 936400 -380.69979 -380.69979 -0.046180881 -0.02176829 -0.076051319 -0.040723033 -380.69979 0 936500 -380.69979 -380.69979 -9.805138e-06 7.3965872e-05 -9.6206908e-05 -7.1743788e-06 -380.69979 0 936600 -380.69979 -380.69979 2.1846485e-07 2.0197656e-06 -1.2464296e-06 -1.1794148e-07 -380.69979 0 936700 -380.69979 -380.69979 2.971797e-08 3.9032537e-08 3.6613005e-08 1.3508368e-08 -380.69979 0 936708 -380.69979 -380.69979 -3.8768713e-09 -1.8789983e-08 5.6493645e-09 1.5100048e-09 -380.69979 0 Loop time of 1.35495 on 1 procs for 633 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 = -380.699309076 -380.699789234 -380.699789234 Force two-norm initial, final = 0.691292 1.86406e-11 Force max component initial, final = 0.568619 1.63912e-11 Final line search alpha, max atom move = 1 1.63912e-11 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1758 | 1.1758 | 1.1758 | 0.0 | 86.78 Neigh | 0.066587 | 0.066587 | 0.066587 | 0.0 | 4.91 Comm | 0.037002 | 0.037002 | 0.037002 | 0.0 | 2.73 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.05 Other | | 0.07471 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 936708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936708 -380.72589 -380.72589 -174.13505 302.23358 -612.42551 -212.21323 -380.72589 0 936800 -380.72613 -380.72613 1.085708 1.8823988 2.3912616 -1.0165365 -380.72613 0 936900 -380.72613 -380.72613 0.16275382 -0.60525405 -0.16992609 1.2634416 -380.72613 0 937000 -380.72613 -380.72613 0.014901057 0.06849065 0.0030395883 -0.026827067 -380.72613 0 937100 -380.72613 -380.72613 -0.00027575126 0.0018220602 0.001937505 -0.004586819 -380.72613 0 937200 -380.72613 -380.72613 -0.00015078497 -0.00014016465 -0.00013649698 -0.0001756933 -380.72613 0 937300 -380.72613 -380.72613 -6.929214e-08 -2.431009e-07 -4.2868067e-08 7.8092549e-08 -380.72613 0 937355 -380.72613 -380.72613 4.9299693e-09 4.4674997e-09 5.2072904e-09 5.1151178e-09 -380.72613 0 Loop time of 1.0685 on 1 procs for 647 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.72589021 -380.726132469 -380.726132469 Force two-norm initial, final = 0.624626 9.52976e-12 Force max component initial, final = 0.534354 4.54474e-12 Final line search alpha, max atom move = 1 4.54474e-12 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96115 | 0.96115 | 0.96115 | 0.0 | 89.95 Neigh | 0.00984 | 0.00984 | 0.00984 | 0.0 | 0.92 Comm | 0.024266 | 0.024266 | 0.024266 | 0.0 | 2.27 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.06 Other | | 0.07242 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 937355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937355 -380.72376 -380.72376 11.285044 547.03084 -528.19936 15.023653 -380.72376 0 937400 -380.72398 -380.72398 0.15546941 0.0099733139 -0.60823838 1.0646733 -380.72398 0 937500 -380.72398 -380.72398 0.090008078 0.20144276 1.0266015 -0.95802002 -380.72398 0 937600 -380.72398 -380.72398 0.21311988 0.24172233 0.32335546 0.074281836 -380.72398 0 937700 -380.72398 -380.72398 -0.024632914 -0.069585819 -0.069073051 0.064760128 -380.72398 0 937800 -380.72398 -380.72398 0.00023561643 0.00016736727 -0.00073762977 0.0012771118 -380.72398 0 937900 -380.72398 -380.72398 2.1591671e-06 2.1840775e-05 -7.2618618e-06 -8.1014122e-06 -380.72398 0 938000 -380.72398 -380.72398 2.427108e-08 1.2225385e-07 -1.5614793e-07 1.0670731e-07 -380.72398 0 938100 -380.72398 -380.72398 1.1058251e-08 1.8213748e-08 1.0386759e-08 4.5742464e-09 -380.72398 0 938112 -380.72398 -380.72398 1.0952771e-09 1.8625495e-09 -3.9326544e-10 1.8165472e-09 -380.72398 0 Loop time of 1.42734 on 1 procs for 757 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 = -380.723758261 -380.723978242 -380.723978242 Force two-norm initial, final = 0.663683 4.95899e-12 Force max component initial, final = 0.477244 1.62427e-12 Final line search alpha, max atom move = 1 1.62427e-12 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2957 | 1.2957 | 1.2957 | 0.0 | 90.78 Neigh | 0.01018 | 0.01018 | 0.01018 | 0.0 | 0.71 Comm | 0.029761 | 0.029761 | 0.029761 | 0.0 | 2.09 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00085711 | 0.00085711 | 0.00085711 | 0.0 | 0.06 Other | | 0.09062 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 938112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938112 -380.69081 -380.69081 171.55848 707.40504 -425.48769 232.75809 -380.69081 0 938200 -380.69114 -380.69114 0.69566036 8.6618145 -1.2106332 -5.3642002 -380.69114 0 938300 -380.69114 -380.69114 1.0859988 -0.52967081 2.0516757 1.7359914 -380.69114 0 938400 -380.69114 -380.69114 0.040717745 0.16048696 0.040029211 -0.078362931 -380.69114 0 938500 -380.69114 -380.69114 0.0032090645 0.002439715 0.0037841543 0.0034033241 -380.69114 0 938600 -380.69114 -380.69114 8.1960073e-07 -4.1564047e-06 5.2464391e-06 1.3687678e-06 -380.69114 0 938700 -380.69114 -380.69114 -1.9755591e-09 -4.5688531e-08 4.043059e-08 -6.6873604e-10 -380.69114 0 938709 -380.69114 -380.69114 -3.5056623e-07 -2.8419462e-07 -3.5357101e-07 -4.1393306e-07 -380.69114 0 Loop time of 1.43798 on 1 procs for 597 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 = -380.690811574 -380.691141196 -380.691141196 Force two-norm initial, final = 0.748869 5.36959e-10 Force max component initial, final = 0.617162 3.61147e-10 Final line search alpha, max atom move = 1 3.61147e-10 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2951 | 1.2951 | 1.2951 | 0.0 | 90.06 Neigh | 0.028139 | 0.028139 | 0.028139 | 0.0 | 1.96 Comm | 0.024455 | 0.024455 | 0.024455 | 0.0 | 1.70 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.05 Other | | 0.08951 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 938709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938709 -380.62638 -380.62638 265.04925 715.12815 -327.70879 407.72839 -380.62638 0 938800 -380.62688 -380.62688 10.772779 15.977865 27.723354 -11.382882 -380.62688 0 938900 -380.62688 -380.62688 0.94006077 0.3348986 -0.63635825 3.121642 -380.62688 0 939000 -380.62688 -380.62688 -0.013816798 -0.05417086 -0.057878601 0.070599067 -380.62688 0 939100 -380.62688 -380.62688 -0.0024586158 0.00018311413 -0.0069140031 -0.00064495845 -380.62688 0 939151 -380.62688 -380.62688 -0.00031304143 -0.00033909059 -0.00046030336 -0.00013973033 -380.62688 0 Loop time of 0.930825 on 1 procs for 442 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.626378741 -380.626883882 -380.626883882 Force two-norm initial, final = 0.774795 1.16296e-06 Force max component initial, final = 0.623968 4.01847e-07 Final line search alpha, max atom move = 1 4.01847e-07 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82647 | 0.82647 | 0.82647 | 0.0 | 88.79 Neigh | 0.033069 | 0.033069 | 0.033069 | 0.0 | 3.55 Comm | 0.018921 | 0.018921 | 0.018921 | 0.0 | 2.03 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.05 Other | | 0.05173 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 939151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939151 -380.53099 -380.53099 283.01144 584.12762 -249.00429 513.91099 -380.53099 0 939200 -380.53167 -380.53167 34.857797 -6.1252606 69.642992 41.05566 -380.53167 0 939300 -380.5317 -380.5317 -1.2694237 -0.82098555 -1.1631033 -1.8241823 -380.5317 0 939400 -380.5317 -380.5317 0.62910633 0.41257038 0.28223413 1.1925145 -380.5317 0 939500 -380.5317 -380.5317 0.036403822 0.33470833 0.27415338 -0.49965025 -380.5317 0 939600 -380.5317 -380.5317 -0.0078210657 -0.069479882 0.033644994 0.01237169 -380.5317 0 939700 -380.5317 -380.5317 -0.00094401081 -0.001113043 -0.00075733128 -0.00096165812 -380.5317 0 939800 -380.5317 -380.5317 -1.5040005e-05 -1.3691284e-05 2.6281312e-07 -3.1691543e-05 -380.5317 0 939900 -380.5317 -380.5317 1.4402189e-08 -2.8354511e-08 4.2749854e-08 2.8811223e-08 -380.5317 0 940000 -380.5317 -380.5317 -7.1793103e-09 2.6743291e-09 -3.7898969e-08 1.3686709e-08 -380.5317 0 940004 -380.5317 -380.5317 -6.2323986e-09 -8.0554555e-09 -6.4245116e-09 -4.2172286e-09 -380.5317 0 Loop time of 1.52428 on 1 procs for 853 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 = -380.530986251 -380.531699006 -380.531699006 Force two-norm initial, final = 0.716676 1.04987e-11 Force max component initial, final = 0.509754 7.02886e-12 Final line search alpha, max atom move = 1 7.02886e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3577 | 1.3577 | 1.3577 | 0.0 | 89.07 Neigh | 0.033352 | 0.033352 | 0.033352 | 0.0 | 2.19 Comm | 0.03373 | 0.03373 | 0.03373 | 0.0 | 2.21 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.00091314 | 0.00091314 | 0.00091314 | 0.0 | 0.06 Other | | 0.09834 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 940004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940004 -380.40713 -380.40713 235.50366 336.0599 -201.30952 571.7606 -380.40713 0 940100 -380.40819 -380.40819 -0.75129599 -0.31006079 -2.0498363 0.10600914 -380.40819 0 940200 -380.40819 -380.40819 0.20318768 0.22305338 0.19006654 0.19644313 -380.40819 0 940300 -380.40819 -380.40819 -0.041683497 0.039435574 -0.16808647 0.0036004044 -380.40819 0 940400 -380.40819 -380.40819 0.00059664151 0.0044310762 0.0037299611 -0.0063711128 -380.40819 0 940500 -380.40819 -380.40819 0.00017059486 -0.00031166206 0.0019061314 -0.0010826847 -380.40819 0 940600 -380.40819 -380.40819 1.2251917e-05 -1.1276498e-05 3.239424e-05 1.5638008e-05 -380.40819 0 940700 -380.40819 -380.40819 2.1256526e-07 2.5399785e-07 3.0955335e-07 7.414457e-08 -380.40819 0 940800 -380.40819 -380.40819 -1.6058806e-07 -4.7726408e-07 -1.0726023e-08 6.225932e-09 -380.40819 0 940900 -380.40819 -380.40819 -7.4265888e-09 -3.1584977e-09 -2.5526138e-08 6.404869e-09 -380.40819 0 940964 -380.40819 -380.40819 -2.2332046e-09 -9.6889413e-09 -7.1193795e-10 3.7012654e-09 -380.40819 0 Loop time of 2.00333 on 1 procs for 960 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 = -380.407130235 -380.408192343 -380.408192343 Force two-norm initial, final = 0.613214 9.25484e-12 Force max component initial, final = 0.499056 8.45718e-12 Final line search alpha, max atom move = 1 8.45718e-12 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7632 | 1.7632 | 1.7632 | 0.0 | 88.01 Neigh | 0.051386 | 0.051386 | 0.051386 | 0.0 | 2.57 Comm | 0.040285 | 0.040285 | 0.040285 | 0.0 | 2.01 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.0010705 | 0.0010705 | 0.0010705 | 0.0 | 0.05 Other | | 0.1472 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5914 ave 5914 max 5914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 940964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940964 -380.2589 -380.2589 120.8899 -53.886842 -203.59826 620.15481 -380.2589 0 941000 -380.26048 -380.26048 2.4693133 -14.011366 0.27105833 21.148247 -380.26048 0 941100 -380.26065 -380.26065 2.3400855 6.9883937 4.4389022 -4.4070394 -380.26065 0 941200 -380.26065 -380.26065 0.41276845 0.47838927 0.18546817 0.57444791 -380.26065 0 941300 -380.26065 -380.26065 0.42114626 0.41362801 0.53256455 0.31724621 -380.26065 0 941400 -380.26065 -380.26065 -0.0050597729 -0.017231336 4.6068549e-05 0.0020059487 -380.26065 0 941500 -380.26065 -380.26065 -0.0034532485 -0.0017411247 -0.0023993152 -0.0062193056 -380.26065 0 941600 -380.26065 -380.26065 -0.00079937024 -0.00088132843 -0.0014443058 -7.2476435e-05 -380.26065 0 941700 -380.26065 -380.26065 2.3720307e-06 -4.0504845e-05 2.7527888e-05 2.0093049e-05 -380.26065 0 941800 -380.26065 -380.26065 2.2080829e-06 2.417249e-06 2.1080178e-06 2.0989818e-06 -380.26065 0 941872 -380.26065 -380.26065 -3.1332365e-09 -2.1147976e-09 -2.2089958e-09 -5.0759162e-09 -380.26065 0 Loop time of 1.62876 on 1 procs for 908 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 = -380.258895088 -380.260654497 -380.260654497 Force two-norm initial, final = 0.586869 5.68279e-12 Force max component initial, final = 0.541395 4.43027e-12 Final line search alpha, max atom move = 1 4.43027e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4163 | 1.4163 | 1.4163 | 0.0 | 86.95 Neigh | 0.041461 | 0.041461 | 0.041461 | 0.0 | 2.55 Comm | 0.044605 | 0.044605 | 0.044605 | 0.0 | 2.74 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00098753 | 0.00098753 | 0.00098753 | 0.0 | 0.06 Other | | 0.1252 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 941872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941872 -380.09178 -380.09178 31.603269 -391.37664 -190.2985 676.48495 -380.09178 0 941900 -380.09449 -380.09449 -47.707402 -51.205039 -23.368552 -68.548613 -380.09449 0 942000 -380.09474 -380.09474 1.5331326 -2.1503892 -10.546157 17.295944 -380.09474 0 942100 -380.09475 -380.09475 -0.092325829 1.7599282 0.884565 -2.9214706 -380.09475 0 942200 -380.09475 -380.09475 2.7285406 2.9822505 3.4823425 1.7210289 -380.09475 0 942300 -380.09475 -380.09475 -0.097152042 -0.1512256 -0.034551092 -0.10567943 -380.09475 0 942400 -380.09475 -380.09475 0.0040719628 0.001680743 0.0051591675 0.0053759778 -380.09475 0 942500 -380.09475 -380.09475 2.5867478e-05 -5.752891e-05 -1.2226479e-05 0.00014735782 -380.09475 0 942600 -380.09475 -380.09475 4.918483e-08 2.0242542e-07 -5.5255728e-07 4.9768635e-07 -380.09475 0 942692 -380.09475 -380.09475 -2.4957105e-10 -1.6494547e-09 3.8620993e-09 -2.9613578e-09 -380.09475 0 Loop time of 2.36147 on 1 procs for 820 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 = -380.091777644 -380.094747845 -380.094747845 Force two-norm initial, final = 0.722211 6.50292e-12 Force max component initial, final = 0.590657 3.37264e-12 Final line search alpha, max atom move = 1 3.37264e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9977 | 1.9977 | 1.9977 | 0.0 | 84.60 Neigh | 0.15579 | 0.15579 | 0.15579 | 0.0 | 6.60 Comm | 0.066396 | 0.066396 | 0.066396 | 0.0 | 2.81 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.01 Modify | 0.0011053 | 0.0011053 | 0.0011053 | 0.0 | 0.05 Other | | 0.1402 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 Neighbor list builds = 108 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 : 942692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942692 -379.9154 -379.9154 53.843765 -472.09155 -92.845002 726.46785 -379.9154 0 942700 -379.91831 -379.91831 -54.049472 -434.80501 15.331018 257.32557 -379.91831 0 942800 -379.91993 -379.91993 -0.40805904 2.2320395 -6.0142266 2.55801 -379.91993 0 942900 -379.91994 -379.91994 -0.31211502 0.14619938 -0.11962405 -0.96292039 -379.91994 0 943000 -379.91994 -379.91994 -1.7751029 -1.6988549 -2.3412763 -1.2851776 -379.91994 0 943100 -379.91994 -379.91994 -0.71018771 -0.26549467 -0.88526139 -0.97980707 -379.91994 0 943200 -379.91994 -379.91994 0.15425407 0.38681992 0.12094491 -0.045002626 -379.91994 0 943300 -379.91994 -379.91994 -0.0025212354 0.13879774 -0.028745263 -0.11761618 -379.91994 0 943400 -379.91994 -379.91994 0.074254791 -0.022634061 0.12359178 0.12180665 -379.91994 0 943500 -379.91994 -379.91994 -7.0451102e-05 -2.9979731e-05 -0.00037966449 0.00019829091 -379.91994 0 943536 -379.91994 -379.91994 0.00043361225 -0.0010304808 0.0011028226 0.0012284949 -379.91994 0 Loop time of 2.18116 on 1 procs for 844 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 = -379.915401342 -379.91994271 -379.91994271 Force two-norm initial, final = 0.787754 1.70545e-06 Force max component initial, final = 0.634395 1.07246e-06 Final line search alpha, max atom move = 1 1.07246e-06 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8775 | 1.8775 | 1.8775 | 0.0 | 86.08 Neigh | 0.11081 | 0.11081 | 0.11081 | 0.0 | 5.08 Comm | 0.045921 | 0.045921 | 0.045921 | 0.0 | 2.11 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.0011034 | 0.0011034 | 0.0011034 | 0.0 | 0.05 Other | | 0.1456 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 Neighbor list builds = 127 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 943536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943536 -379.74222 -379.74222 121.74683 -392.46652 18.642374 739.06464 -379.74222 0 943600 -379.74775 -379.74775 -20.310196 12.47647 -51.849522 -21.557536 -379.74775 0 943700 -379.74805 -379.74805 -2.4740059 -5.4833346 -0.47355667 -1.4651266 -379.74805 0 943800 -379.74805 -379.74805 -0.51146088 -0.43740203 -0.16761228 -0.92936832 -379.74805 0 943900 -379.74805 -379.74805 0.094038039 -0.032710582 0.18719182 0.12763287 -379.74805 0 944000 -379.74805 -379.74805 -0.0025277521 -0.0022971457 -0.0031978735 -0.002088237 -379.74805 0 944100 -379.74805 -379.74805 -0.00033230704 -0.00046292438 -0.0011936424 0.00065964567 -379.74805 0 944200 -379.74805 -379.74805 -1.9902874e-05 -1.6910888e-05 -3.4141244e-05 -8.6564885e-06 -379.74805 0 944300 -379.74805 -379.74805 6.5953531e-08 9.7990623e-08 2.1797328e-07 -1.1810331e-07 -379.74805 0 944400 -379.74805 -379.74805 1.1821711e-08 9.4099278e-09 -8.5038642e-09 3.4559071e-08 -379.74805 0 944408 -379.74805 -379.74805 3.789852e-09 1.9357563e-09 9.9223435e-09 -4.8854391e-10 -379.74805 0 Loop time of 2.07339 on 1 procs for 872 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 = -379.742215078 -379.748052918 -379.748052918 Force two-norm initial, final = 0.76552 9.81366e-12 Force max component initial, final = 0.645568 8.66892e-12 Final line search alpha, max atom move = 1 8.66892e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7882 | 1.7882 | 1.7882 | 0.0 | 86.25 Neigh | 0.095801 | 0.095801 | 0.095801 | 0.0 | 4.62 Comm | 0.045781 | 0.045781 | 0.045781 | 0.0 | 2.21 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.0011933 | 0.0011933 | 0.0011933 | 0.0 | 0.06 Other | | 0.1422 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35903 ave 35903 max 35903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35903 Ave neighs/atom = 309.509 Neighbor list builds = 115 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 : 944408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944408 -379.75739 -379.75739 -11.776297 -14.23692 25.230707 -46.322678 -379.75739 0 944500 -379.75741 -379.75741 0.19589529 0.14947546 0.065733581 0.37247684 -379.75741 0 944600 -379.75741 -379.75741 -0.019803697 -0.033784337 -0.03735621 0.011729455 -379.75741 0 944700 -379.75741 -379.75741 0.012332332 0.036115448 0.0050597517 -0.0041782027 -379.75741 0 944800 -379.75741 -379.75741 -0.000150369 -0.00030577266 -3.222966e-06 -0.00014211139 -379.75741 0 944900 -379.75741 -379.75741 2.672004e-08 2.9570899e-08 1.0130424e-07 -5.0715017e-08 -379.75741 0 944968 -379.75741 -379.75741 -1.5566681e-09 6.213375e-10 -2.7319036e-09 -2.5594381e-09 -379.75741 0 Loop time of 1.55683 on 1 procs for 560 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 = -379.757393375 -379.757409421 -379.757409421 Force two-norm initial, final = 0.0489203 6.53951e-12 Force max component initial, final = 0.0404795 2.38721e-12 Final line search alpha, max atom move = 1 2.38721e-12 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3802 | 1.3802 | 1.3802 | 0.0 | 88.66 Neigh | 0.011862 | 0.011862 | 0.011862 | 0.0 | 0.76 Comm | 0.04148 | 0.04148 | 0.04148 | 0.0 | 2.66 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.01 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.05 Other | | 0.1223 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35903 ave 35903 max 35903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35903 Ave neighs/atom = 309.509 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 : 944968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944968 -379.59312 -379.59312 144.80356 -285.57813 27.954482 692.03431 -379.59312 0 945000 -379.59825 -379.59825 53.826687 45.708566 78.915348 36.856148 -379.59825 0 945100 -379.59878 -379.59878 51.749622 32.956365 47.249583 75.042919 -379.59878 0 945200 -379.59883 -379.59883 -5.3454257 0.014195239 -0.48622148 -15.564251 -379.59883 0 945300 -379.59884 -379.59884 1.8794268 1.063287 -1.1154781 5.6904715 -379.59884 0 945400 -379.59884 -379.59884 1.0523882 1.0429783 1.5323142 0.58187214 -379.59884 0 945500 -379.59884 -379.59884 0.0084239763 -0.027321615 0.032052011 0.020541533 -379.59884 0 945600 -379.59884 -379.59884 0.012336415 -0.0098304439 0.015923346 0.030916343 -379.59884 0 945700 -379.59884 -379.59884 0.001987023 0.0032747175 0.0023627588 0.00032359251 -379.59884 0 945800 -379.59884 -379.59884 2.1344571e-05 2.1451494e-05 2.2786698e-05 1.9795521e-05 -379.59884 0 945900 -379.59884 -379.59884 9.7878939e-07 1.4225726e-06 1.1976328e-06 3.1616281e-07 -379.59884 0 945979 -379.59884 -379.59884 -2.6212644e-09 -3.5366377e-09 -5.0627421e-09 7.3558662e-10 -379.59884 0 Loop time of 2.68621 on 1 procs for 1011 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 = -379.593118547 -379.598837395 -379.598837395 Force two-norm initial, final = 0.691581 1.44139e-11 Force max component initial, final = 0.604726 4.42523e-12 Final line search alpha, max atom move = 1 4.42523e-12 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1491 | 2.1491 | 2.1491 | 0.0 | 80.00 Neigh | 0.26565 | 0.26565 | 0.26565 | 0.0 | 9.89 Comm | 0.073043 | 0.073043 | 0.073043 | 0.0 | 2.72 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.01 Modify | 0.0011306 | 0.0011306 | 0.0011306 | 0.0 | 0.04 Other | | 0.197 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35887 ave 35887 max 35887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35887 Ave neighs/atom = 309.371 Neighbor list builds = 280 Dangerous builds = 197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 945979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945979 -379.45339 -379.45339 154.38307 -185.15048 -5.5769241 653.87661 -379.45339 0 946000 -379.45796 -379.45796 13.150821 66.866667 4.779402 -32.193607 -379.45796 0 946100 -379.45867 -379.45867 0.080347677 -0.63385425 5.9562019 -5.0813046 -379.45867 0 946200 -379.45869 -379.45869 0.45061967 -0.20004499 -4.3776509 5.9295549 -379.45869 0 946300 -379.45869 -379.45869 0.37052327 0.3777063 0.4032156 0.3306479 -379.45869 0 946400 -379.45869 -379.45869 0.010819202 -0.049433321 0.063916224 0.017974704 -379.45869 0 946500 -379.45869 -379.45869 0.00044734876 0.00060211152 0.0011626701 -0.00042273537 -379.45869 0 946600 -379.45869 -379.45869 0.00014828151 -0.00017978116 0.00031103943 0.00031358625 -379.45869 0 946700 -379.45869 -379.45869 2.6635938e-05 -1.6495093e-05 0.00011200821 -1.5605302e-05 -379.45869 0 946800 -379.45869 -379.45869 6.8351755e-09 8.9702073e-08 -2.3732994e-08 -4.5463553e-08 -379.45869 0 946873 -379.45869 -379.45869 -9.8684875e-09 -4.3509631e-08 -1.5523009e-08 2.9427178e-08 -379.45869 0 Loop time of 2.17722 on 1 procs for 894 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 = -379.453393897 -379.458689904 -379.458689904 Force two-norm initial, final = 0.628836 4.85127e-11 Force max component initial, final = 0.571645 3.80644e-11 Final line search alpha, max atom move = 1 3.80644e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8863 | 1.8863 | 1.8863 | 0.0 | 86.64 Neigh | 0.095865 | 0.095865 | 0.095865 | 0.0 | 4.40 Comm | 0.049215 | 0.049215 | 0.049215 | 0.0 | 2.26 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.01 Modify | 0.0010457 | 0.0010457 | 0.0010457 | 0.0 | 0.05 Other | | 0.1445 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35875 ave 35875 max 35875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35875 Ave neighs/atom = 309.267 Neighbor list builds = 109 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 : 946873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946873 -379.33717 -379.33717 144.08742 -130.14616 -69.00224 631.41065 -379.33717 0 946900 -379.34086 -379.34086 -182.69989 3.9856691 -267.9289 -284.15644 -379.34086 0 947000 -379.34167 -379.34167 -39.129594 -39.739103 -41.6199 -36.029779 -379.34167 0 947100 -379.34171 -379.34171 -5.0767984 1.3785747 -4.56271 -12.04626 -379.34171 0 947200 -379.34172 -379.34172 2.2639189 2.4579297 2.1747833 2.1590436 -379.34172 0 947300 -379.34172 -379.34172 0.54560719 1.0510528 -0.38143088 0.96719969 -379.34172 0 947400 -379.34172 -379.34172 0.17998875 0.27400544 0.097208376 0.16875243 -379.34172 0 947500 -379.34172 -379.34172 0.02927326 -0.037177205 0.089138903 0.035858082 -379.34172 0 947600 -379.34172 -379.34172 0.0086542902 0.0087926892 0.0091968409 0.0079733407 -379.34172 0 947631 -379.34172 -379.34172 -0.0041620701 -0.033357572 0.0053938692 0.015477492 -379.34172 0 Loop time of 1.55195 on 1 procs for 758 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 = -379.3371668 -379.341717015 -379.341717015 Force two-norm initial, final = 0.593982 3.3604e-05 Force max component initial, final = 0.552277 2.91951e-05 Final line search alpha, max atom move = 1 2.91951e-05 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.207 | 1.207 | 1.207 | 0.0 | 77.77 Neigh | 0.19941 | 0.19941 | 0.19941 | 0.0 | 12.85 Comm | 0.038168 | 0.038168 | 0.038168 | 0.0 | 2.46 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00085521 | 0.00085521 | 0.00085521 | 0.0 | 0.06 Other | | 0.1064 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35849 ave 35849 max 35849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35849 Ave neighs/atom = 309.043 Neighbor list builds = 211 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 947631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947631 -379.24674 -379.24674 87.457284 -178.90146 -153.86342 595.13673 -379.24674 0 947700 -379.24995 -379.24995 -24.765216 47.925707 -39.046987 -83.17437 -379.24995 0 947800 -379.25005 -379.25005 -2.2161177 -10.176837 -2.1084178 5.6369014 -379.25005 0 947900 -379.25005 -379.25005 -0.32286671 -0.73597478 -1.8379283 1.605303 -379.25005 0 948000 -379.25005 -379.25005 -0.0037116084 0.0065637938 -0.0072869793 -0.01041164 -379.25005 0 948100 -379.25005 -379.25005 -0.0061502106 -0.0011371297 -0.013655128 -0.0036583745 -379.25005 0 948200 -379.25005 -379.25005 -0.00011571419 -0.00014430241 -0.00012260144 -8.0238733e-05 -379.25005 0 948300 -379.25005 -379.25005 -2.1049085e-05 -5.3833355e-06 -1.3114166e-05 -4.4649753e-05 -379.25005 0 948400 -379.25005 -379.25005 -6.8183811e-09 -5.3645924e-08 -2.6979287e-08 6.0170068e-08 -379.25005 0 948420 -379.25005 -379.25005 2.8388109e-10 -1.274022e-08 5.6110053e-11 1.3535754e-08 -379.25005 0 Loop time of 1.72743 on 1 procs for 789 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.246744137 -379.25005219 -379.25005219 Force two-norm initial, final = 0.576331 4.56111e-11 Force max component initial, final = 0.520807 1.18433e-11 Final line search alpha, max atom move = 1 1.18433e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4914 | 1.4914 | 1.4914 | 0.0 | 86.34 Neigh | 0.070165 | 0.070165 | 0.070165 | 0.0 | 4.06 Comm | 0.034356 | 0.034356 | 0.034356 | 0.0 | 1.99 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.00093842 | 0.00093842 | 0.00093842 | 0.0 | 0.05 Other | | 0.1303 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35840 ave 35840 max 35840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35840 Ave neighs/atom = 308.966 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 : 948420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948420 -379.1801 -379.1801 -39.679373 -405.49217 -199.67377 486.12782 -379.1801 0 948500 -379.18174 -379.18174 -8.7759646 -10.950396 -4.7725481 -10.60495 -379.18174 0 948600 -379.18176 -379.18176 -3.9634 -5.7039963 -1.0507648 -5.1354389 -379.18176 0 948700 -379.18176 -379.18176 -0.16383927 -0.055804654 -0.52975252 0.094039374 -379.18176 0 948800 -379.18177 -379.18177 -0.0010678395 -0.010100459 -0.0072297321 0.014126672 -379.18177 0 948823 -379.18177 -379.18177 0.00015341092 0.0010254675 0.00097035506 -0.0015355898 -379.18177 0 Loop time of 0.714407 on 1 procs for 403 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.180103977 -379.181765 -379.181765 Force two-norm initial, final = 0.586995 2.53287e-06 Force max component initial, final = 0.425587 1.34398e-06 Final line search alpha, max atom move = 1 1.34398e-06 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60745 | 0.60745 | 0.60745 | 0.0 | 85.03 Neigh | 0.043579 | 0.043579 | 0.043579 | 0.0 | 6.10 Comm | 0.017478 | 0.017478 | 0.017478 | 0.0 | 2.45 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.0003767 | 0.0003767 | 0.0003767 | 0.0 | 0.05 Other | | 0.04544 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35826 ave 35826 max 35826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35826 Ave neighs/atom = 308.845 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 : 948823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948823 -379.13266 -379.13266 -134.13943 -552.46876 -187.06099 337.11146 -379.13266 0 948900 -379.13324 -379.13324 11.828662 5.1208219 40.602564 -10.237398 -379.13324 0 949000 -379.13328 -379.13328 -0.7199899 0.86446512 3.1674808 -6.1919156 -379.13328 0 949100 -379.13328 -379.13328 3.4258494 6.7854469 0.59711026 2.8949911 -379.13328 0 949200 -379.13328 -379.13328 -0.058650857 -0.47941463 -0.46601469 0.76947675 -379.13328 0 949300 -379.13328 -379.13328 -0.012843706 -0.031234436 -0.02427643 0.016979748 -379.13328 0 949400 -379.13328 -379.13328 -0.035981878 -0.058028201 -0.014119591 -0.035797842 -379.13328 0 949500 -379.13328 -379.13328 0.010015112 0.0068239872 0.016720805 0.0065005448 -379.13328 0 949600 -379.13328 -379.13328 -0.00016807626 0.0012495204 0.00018982651 -0.0019435756 -379.13328 0 949700 -379.13328 -379.13328 -2.5232221e-05 -2.3704404e-05 -2.6851873e-05 -2.5140387e-05 -379.13328 0 949800 -379.13328 -379.13328 -2.0525227e-08 -7.6768541e-08 -1.5326837e-07 1.6846123e-07 -379.13328 0 949900 -379.13328 -379.13328 1.2960464e-08 1.0929008e-08 1.3549433e-08 1.440295e-08 -379.13328 0 949947 -379.13328 -379.13328 -1.8082793e-09 -3.4338553e-09 -6.212594e-10 -1.3697233e-09 -379.13328 0 Loop time of 2.91203 on 1 procs for 1124 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 = -379.132657337 -379.133278763 -379.133278763 Force two-norm initial, final = 0.591288 7.56934e-12 Force max component initial, final = 0.483766 3.00786e-12 Final line search alpha, max atom move = 1 3.00786e-12 Iterations, force evaluations = 1124 2248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5857 | 2.5857 | 2.5857 | 0.0 | 88.79 Neigh | 0.056355 | 0.056355 | 0.056355 | 0.0 | 1.94 Comm | 0.078966 | 0.078966 | 0.078966 | 0.0 | 2.71 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.01 Modify | 0.0013661 | 0.0013661 | 0.0013661 | 0.0 | 0.05 Other | | 0.1894 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 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 : 949947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949947 -379.10477 -379.10477 -106.83614 -391.57355 -130.13459 201.19973 -379.10477 0 950000 -379.10495 -379.10495 -30.258116 -17.196404 -39.733718 -33.844226 -379.10495 0 950100 -379.10498 -379.10498 -0.15096713 0.72079322 -0.0054279404 -1.1682667 -379.10498 0 950200 -379.10498 -379.10498 0.052665417 0.78012471 0.28918379 -0.91131225 -379.10498 0 950300 -379.10498 -379.10498 -0.23913699 0.54367954 0.15559656 -1.4166871 -379.10498 0 950400 -379.10498 -379.10498 0.017832327 0.038034701 0.020497329 -0.0050350481 -379.10498 0 950500 -379.10498 -379.10498 -0.00098771151 -0.010856017 0.00019784556 0.0076950366 -379.10498 0 950600 -379.10498 -379.10498 0.0051314203 0.0057678773 0.0024714799 0.0071549036 -379.10498 0 950700 -379.10498 -379.10498 2.2839463e-06 9.4109765e-05 -2.7368724e-05 -5.9889202e-05 -379.10498 0 950800 -379.10498 -379.10498 -7.3123902e-08 -1.9114028e-07 6.5457453e-08 -9.3688881e-08 -379.10498 0 950900 -379.10498 -379.10498 4.7328934e-10 -2.8419469e-09 1.3099805e-10 4.1308169e-09 -379.10498 0 950902 -379.10498 -379.10498 5.0296925e-09 9.3708448e-09 7.0977255e-09 -1.3794928e-09 -379.10498 0 Loop time of 2.56029 on 1 procs for 955 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 = -379.104768034 -379.104978638 -379.104978638 Force two-norm initial, final = 0.402541 1.10504e-11 Force max component initial, final = 0.342891 8.20747e-12 Final line search alpha, max atom move = 1 8.20747e-12 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2536 | 2.2536 | 2.2536 | 0.0 | 88.02 Neigh | 0.058407 | 0.058407 | 0.058407 | 0.0 | 2.28 Comm | 0.060396 | 0.060396 | 0.060396 | 0.0 | 2.36 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.01 Modify | 0.0012565 | 0.0012565 | 0.0012565 | 0.0 | 0.05 Other | | 0.1863 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 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 : 950902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950902 -379.0988 -379.0988 -23.373354 -74.411385 -44.598861 48.890183 -379.0988 0 951000 -379.09884 -379.09884 3.5003277 3.3805631 3.8112368 3.3091831 -379.09884 0 951100 -379.09884 -379.09884 -3.1123291 -3.6997802 -1.6719695 -3.9652377 -379.09884 0 951200 -379.09884 -379.09884 -0.09328684 -0.23478864 -0.068318705 0.023246821 -379.09884 0 951300 -379.09884 -379.09884 0.001969722 -0.0065056349 0.012048836 0.00036596524 -379.09884 0 951400 -379.09884 -379.09884 -0.0012696792 0.0040054083 0.0030313849 -0.010845831 -379.09884 0 951500 -379.09884 -379.09884 -0.0030980646 -0.00022819692 -0.012314421 0.0032484238 -379.09884 0 951600 -379.09884 -379.09884 -0.00021652118 -0.0024817871 0.0027253061 -0.00089308257 -379.09884 0 951700 -379.09884 -379.09884 2.0247695e-07 6.2554989e-07 7.7792552e-07 -7.9604456e-07 -379.09884 0 951800 -379.09884 -379.09884 2.0107118e-07 1.9449612e-07 7.5912774e-08 3.3280463e-07 -379.09884 0 951852 -379.09884 -379.09884 3.0235643e-09 5.2117865e-09 6.2911719e-09 -2.4322656e-09 -379.09884 0 Loop time of 2.38871 on 1 procs for 950 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 = -379.098797913 -379.098840444 -379.098840444 Force two-norm initial, final = 0.0877982 1.39285e-11 Force max component initial, final = 0.0651597 5.50905e-12 Final line search alpha, max atom move = 1 5.50905e-12 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1298 | 2.1298 | 2.1298 | 0.0 | 89.16 Neigh | 0.042972 | 0.042972 | 0.042972 | 0.0 | 1.80 Comm | 0.046511 | 0.046511 | 0.046511 | 0.0 | 1.95 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.01 Modify | 0.0013118 | 0.0013118 | 0.0013118 | 0.0 | 0.05 Other | | 0.1679 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 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 : 951852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951852 -379.11542 -379.11542 61.33326 267.35955 47.450919 -130.81069 -379.11542 0 951900 -379.11552 -379.11552 4.9631961 3.6177461 6.8694023 4.4024399 -379.11552 0 952000 -379.11553 -379.11553 3.0016029 -0.060901512 0.95596925 8.1097411 -379.11553 0 952100 -379.11553 -379.11553 0.54006931 -0.82872592 1.8423818 0.60655205 -379.11553 0 952200 -379.11554 -379.11554 0.63291385 0.7856641 0.54546531 0.56761212 -379.11554 0 952284 -379.11554 -379.11554 -0.014370675 -0.013136866 0.0026910911 -0.03266625 -379.11554 0 Loop time of 0.971009 on 1 procs for 432 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 = -379.115416646 -379.115535073 -379.115535073 Force two-norm initial, final = 0.264428 4.47654e-05 Force max component initial, final = 0.234118 2.86085e-05 Final line search alpha, max atom move = 1 2.86085e-05 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82519 | 0.82519 | 0.82519 | 0.0 | 84.98 Neigh | 0.041893 | 0.041893 | 0.041893 | 0.0 | 4.31 Comm | 0.03857 | 0.03857 | 0.03857 | 0.0 | 3.97 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.05 Other | | 0.06474 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 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 : 952284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952284 -379.15358 -379.15358 100.04565 511.11195 122.3833 -333.35829 -379.15358 0 952300 -379.15395 -379.15395 -1.7718976 2.7840238 -23.75605 15.656333 -379.15395 0 952400 -379.15411 -379.15411 6.4337126 5.8704473 10.050627 3.3800638 -379.15411 0 952500 -379.15412 -379.15412 8.3715766 4.0472516 15.653883 5.4135953 -379.15412 0 952600 -379.15412 -379.15412 -0.85516079 -0.87524604 -0.81244131 -0.87779502 -379.15412 0 952700 -379.15412 -379.15412 0.19172941 0.099363145 -0.052938125 0.52876321 -379.15412 0 952800 -379.15412 -379.15412 0.0021876067 -0.00011823234 0.0025329385 0.0041481139 -379.15412 0 952900 -379.15412 -379.15412 0.0003607489 0.00042099757 0.00061645277 4.479637e-05 -379.15412 0 953000 -379.15412 -379.15412 2.1540818e-06 -5.6343481e-08 6.3578646e-06 1.6072446e-07 -379.15412 0 953081 -379.15412 -379.15412 1.8390571e-07 9.0425805e-08 3.4448358e-07 1.1680773e-07 -379.15412 0 Loop time of 1.93179 on 1 procs for 797 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 = -379.15358032 -379.15411887 -379.15411887 Force two-norm initial, final = 0.546148 4.17969e-10 Force max component initial, final = 0.447566 3.01647e-10 Final line search alpha, max atom move = 1 3.01647e-10 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6715 | 1.6715 | 1.6715 | 0.0 | 86.52 Neigh | 0.06968 | 0.06968 | 0.06968 | 0.0 | 3.61 Comm | 0.056455 | 0.056455 | 0.056455 | 0.0 | 2.92 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.01 Modify | 0.00099111 | 0.00099111 | 0.00099111 | 0.0 | 0.05 Other | | 0.133 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35818 ave 35818 max 35818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35818 Ave neighs/atom = 308.776 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 : 953081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953081 -379.21237 -379.21237 36.174366 512.0292 162.97995 -566.48604 -379.21237 0 953100 -379.2136 -379.2136 -162.05795 -128.31926 -147.9223 -209.93231 -379.2136 0 953200 -379.21402 -379.21402 3.726322 1.7399499 8.5141158 0.92490014 -379.21402 0 953300 -379.21403 -379.21403 -18.71284 -8.7075055 -22.015303 -25.415713 -379.21403 0 953400 -379.21404 -379.21404 -0.3672461 -0.39194365 -0.2758547 -0.43393994 -379.21404 0 953500 -379.21404 -379.21404 -0.094632989 -0.23513369 -0.19690609 0.14814081 -379.21404 0 953600 -379.21404 -379.21404 -0.010996972 -0.024987003 -0.023021091 0.015017177 -379.21404 0 953700 -379.21404 -379.21404 -0.00064493636 -0.0011507912 -0.00036778152 -0.00041623631 -379.21404 0 953800 -379.21404 -379.21404 3.8231509e-07 -2.9146952e-06 -2.5051563e-06 6.5667967e-06 -379.21404 0 953900 -379.21404 -379.21404 1.8157635e-08 -4.0529645e-09 2.9408516e-08 2.9117353e-08 -379.21404 0 953981 -379.21404 -379.21404 -3.9593515e-09 -8.0555845e-09 6.8330423e-09 -1.0655512e-08 -379.21404 0 Loop time of 2.48844 on 1 procs for 900 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.212373968 -379.214039165 -379.214039165 Force two-norm initial, final = 0.687274 1.35782e-11 Force max component initial, final = 0.496037 9.33348e-12 Final line search alpha, max atom move = 1 9.33348e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1789 | 2.1789 | 2.1789 | 0.0 | 87.56 Neigh | 0.087196 | 0.087196 | 0.087196 | 0.0 | 3.50 Comm | 0.044914 | 0.044914 | 0.044914 | 0.0 | 1.80 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Modify | 0.0011613 | 0.0011613 | 0.0011613 | 0.0 | 0.05 Other | | 0.1761 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 Neighbor list builds = 91 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 953981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953981 -379.29542 -379.29542 -147.96018 225.96616 161.99873 -831.84544 -379.29542 0 954000 -379.2983 -379.2983 13.482654 56.913935 65.172205 -81.638176 -379.2983 0 954100 -379.2994 -379.2994 -16.39796 -20.361193 -53.943592 25.110906 -379.2994 0 954200 -379.29948 -379.29948 1.6110465 -12.328637 -1.3447381 18.506514 -379.29948 0 954300 -379.29949 -379.29949 5.0676573 4.5527859 5.3734693 5.2767166 -379.29949 0 954400 -379.29949 -379.29949 -0.20005883 -0.40680432 1.3808194 -1.5741916 -379.29949 0 954500 -379.2995 -379.2995 -0.67541431 -0.50057917 -0.44788648 -1.0777773 -379.2995 0 954600 -379.2995 -379.2995 0.099713184 0.26813823 -0.42131445 0.45231577 -379.2995 0 954700 -379.2995 -379.2995 0.10924379 0.1927722 0.12207351 0.012885665 -379.2995 0 954800 -379.2995 -379.2995 0.022571383 -0.12527499 -0.0058306984 0.19881984 -379.2995 0 954900 -379.2995 -379.2995 0.040747229 0.045221924 0.033257429 0.043762333 -379.2995 0 955000 -379.2995 -379.2995 -0.052199634 -0.036841717 -0.064684935 -0.05507225 -379.2995 0 955100 -379.2995 -379.2995 0.0034566617 0.0028249099 0.009298746 -0.0017536707 -379.2995 0 955200 -379.2995 -379.2995 8.1034604e-05 -6.064079e-05 6.9212758e-05 0.00023453184 -379.2995 0 955300 -379.2995 -379.2995 -2.6294895e-07 -1.5378596e-06 2.7106169e-07 4.7795109e-07 -379.2995 0 955400 -379.2995 -379.2995 1.0362131e-08 1.5427872e-09 9.4158766e-10 2.8602019e-08 -379.2995 0 955469 -379.2995 -379.2995 -6.4925508e-10 -3.6502921e-10 3.7993213e-10 -1.9626682e-09 -379.2995 0 Loop time of 3.15601 on 1 procs for 1488 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 = -379.295415094 -379.299495506 -379.299495506 Force two-norm initial, final = 0.77827 2.75431e-12 Force max component initial, final = 0.728258 1.71869e-12 Final line search alpha, max atom move = 1 1.71869e-12 Iterations, force evaluations = 1488 2976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6853 | 2.6853 | 2.6853 | 0.0 | 85.08 Neigh | 0.18754 | 0.18754 | 0.18754 | 0.0 | 5.94 Comm | 0.069448 | 0.069448 | 0.069448 | 0.0 | 2.20 Output | 0.0003345 | 0.0003345 | 0.0003345 | 0.0 | 0.01 Modify | 0.0016525 | 0.0016525 | 0.0016525 | 0.0 | 0.05 Other | | 0.2118 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 Neighbor list builds = 260 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955469 -379.41008 -379.41008 -282.7846 31.900553 112.9888 -993.24316 -379.41008 0 955500 -379.41527 -379.41527 168.32033 167.82354 121.50319 215.63425 -379.41527 0 955600 -379.4161 -379.4161 -5.1451109 19.965419 0.29926187 -35.700013 -379.4161 0 955700 -379.41612 -379.41612 -7.890013 -0.049242129 -7.4242387 -16.196558 -379.41612 0 955800 -379.41612 -379.41612 2.1237081 1.6658615 -0.20782093 4.9130838 -379.41612 0 955900 -379.41612 -379.41612 0.027621786 0.0014732781 -0.18600705 0.26739913 -379.41612 0 956000 -379.41612 -379.41612 0.037112827 0.0060831151 0.16321362 -0.057958255 -379.41612 0 956100 -379.41612 -379.41612 0.00023109752 0.00034339482 -0.0013911179 0.0017410156 -379.41612 0 956200 -379.41612 -379.41612 2.4329193e-06 2.4348073e-06 2.410672e-06 2.4532786e-06 -379.41612 0 956275 -379.41612 -379.41612 -4.8927992e-07 -2.3762587e-07 -1.0314977e-06 -1.9871624e-07 -379.41612 0 Loop time of 1.68187 on 1 procs for 806 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 = -379.410076454 -379.416123471 -379.416123471 Force two-norm initial, final = 0.893429 9.44806e-10 Force max component initial, final = 0.869165 9.02052e-10 Final line search alpha, max atom move = 1 9.02052e-10 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4128 | 1.4128 | 1.4128 | 0.0 | 84.00 Neigh | 0.13197 | 0.13197 | 0.13197 | 0.0 | 7.85 Comm | 0.039286 | 0.039286 | 0.039286 | 0.0 | 2.34 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.05 Other | | 0.09681 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35843 ave 35843 max 35843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35843 Ave neighs/atom = 308.991 Neighbor list builds = 182 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 956275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956275 -379.55635 -379.55635 -304.61263 44.218245 46.543409 -1004.5995 -379.55635 0 956300 -379.56155 -379.56155 64.200652 125.53972 -14.135457 81.197689 -379.56155 0 956400 -379.56255 -379.56255 -5.618299 -74.490843 8.8004256 48.835521 -379.56255 0 956500 -379.56259 -379.56259 -3.1786233 -3.5848164 -4.7933668 -1.1576868 -379.56259 0 956600 -379.56259 -379.56259 0.54357699 -4.2527365 1.0171851 4.8662824 -379.56259 0 956700 -379.56259 -379.56259 -0.36666243 -0.85350172 0.12193982 -0.36842539 -379.56259 0 956800 -379.56259 -379.56259 0.50611977 0.32390161 0.77630861 0.41814908 -379.56259 0 956900 -379.56259 -379.56259 0.051250681 0.038217121 0.13783087 -0.022295951 -379.56259 0 957000 -379.56259 -379.56259 -0.0064632488 -0.013190883 -0.0046676651 -0.0015311986 -379.56259 0 957100 -379.56259 -379.56259 0.0002418873 0.00019693754 0.0002008845 0.00032783986 -379.56259 0 957200 -379.56259 -379.56259 6.7306422e-06 -1.0335642e-05 2.7886256e-05 2.6413127e-06 -379.56259 0 957300 -379.56259 -379.56259 1.9273299e-08 1.1333151e-08 3.3473523e-08 1.3013224e-08 -379.56259 0 957400 -379.56259 -379.56259 2.4534021e-09 3.668976e-08 -2.8704298e-08 -6.2525533e-10 -379.56259 0 957436 -379.56259 -379.56259 -9.5359741e-09 8.0544668e-09 -6.9180877e-09 -2.9744301e-08 -379.56259 0 Loop time of 3.94574 on 1 procs for 1161 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 = -379.556352809 -379.562593906 -379.562593906 Force two-norm initial, final = 0.90599 2.78672e-11 Force max component initial, final = 0.878616 2.60172e-11 Final line search alpha, max atom move = 1 2.60172e-11 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4139 | 3.4139 | 3.4139 | 0.0 | 86.52 Neigh | 0.09418 | 0.09418 | 0.09418 | 0.0 | 2.39 Comm | 0.099199 | 0.099199 | 0.099199 | 0.0 | 2.51 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.01 Modify | 0.0013454 | 0.0013454 | 0.0013454 | 0.0 | 0.03 Other | | 0.3369 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35891 ave 35891 max 35891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35891 Ave neighs/atom = 309.405 Neighbor list builds = 118 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 957436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957436 -379.7257 -379.7257 -259.05102 161.21596 -1.4970617 -936.87197 -379.7257 0 957500 -379.73124 -379.73124 16.674275 21.418197 7.3962228 21.208406 -379.73124 0 957600 -379.73136 -379.73136 1.1653022 3.303737 0.67696273 -0.48479305 -379.73136 0 957700 -379.73136 -379.73136 -0.86877242 -1.2280648 -3.5097547 2.1315022 -379.73136 0 957800 -379.73136 -379.73136 -0.0083683347 -0.24963332 -0.034858261 0.25938658 -379.73136 0 957900 -379.73136 -379.73136 0.11735344 0.061317022 0.098941922 0.19180139 -379.73136 0 957909 -379.73136 -379.73136 0.065753303 0.040947621 0.059377282 0.096935005 -379.73136 0 Loop time of 1.43359 on 1 procs for 473 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.725697552 -379.731364119 -379.731364119 Force two-norm initial, final = 0.862529 0.000139314 Force max component initial, final = 0.818995 8.47498e-05 Final line search alpha, max atom move = 1 8.47498e-05 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1974 | 1.1974 | 1.1974 | 0.0 | 83.53 Neigh | 0.11336 | 0.11336 | 0.11336 | 0.0 | 7.91 Comm | 0.031996 | 0.031996 | 0.031996 | 0.0 | 2.23 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.04 Other | | 0.09012 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35923 ave 35923 max 35923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35923 Ave neighs/atom = 309.681 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 : 957909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957909 -379.90706 -379.90706 -198.46159 306.01811 -27.65615 -873.74674 -379.90706 0 958000 -379.9121 -379.9121 -12.978672 -7.0328698 -11.553142 -20.350004 -379.9121 0 958100 -379.91213 -379.91213 -0.91663454 -0.68417878 -0.37307704 -1.6926478 -379.91213 0 958200 -379.91213 -379.91213 1.223518 0.83892156 1.4621513 1.3694811 -379.91213 0 958300 -379.91213 -379.91213 0.0076084882 0.0068552335 0.0084519959 0.0075182353 -379.91213 0 958400 -379.91213 -379.91213 0.00012498159 -0.00072952037 -4.657367e-05 0.0011510388 -379.91213 0 958500 -379.91213 -379.91213 9.8592974e-05 3.9251956e-05 9.7621736e-05 0.00015890523 -379.91213 0 958600 -379.91213 -379.91213 3.1940044e-07 1.6285998e-06 -8.574358e-07 1.8703736e-07 -379.91213 0 958693 -379.91213 -379.91213 -3.884821e-10 -6.431541e-10 2.658839e-09 -3.1811312e-09 -379.91213 0 Loop time of 1.91415 on 1 procs for 784 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 = -379.907057306 -379.912125793 -379.912125793 Force two-norm initial, final = 0.842883 9.76164e-12 Force max component initial, final = 0.763551 2.78044e-12 Final line search alpha, max atom move = 1 2.78044e-12 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5818 | 1.5818 | 1.5818 | 0.0 | 82.64 Neigh | 0.14269 | 0.14269 | 0.14269 | 0.0 | 7.45 Comm | 0.044738 | 0.044738 | 0.044738 | 0.0 | 2.34 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00091171 | 0.00091171 | 0.00091171 | 0.0 | 0.05 Other | | 0.1438 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 Neighbor list builds = 87 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 : 958693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958693 -380.0892 -380.0892 -151.06664 416.80701 3.3282813 -873.33521 -380.0892 0 958700 -380.09265 -380.09265 59.99233 71.422837 65.13509 43.419064 -380.09265 0 958800 -380.09375 -380.09375 29.818105 33.494014 43.984899 11.975402 -380.09375 0 958900 -380.09377 -380.09377 3.5933266 3.2295675 8.75578 -1.2053678 -380.09377 0 959000 -380.09378 -380.09378 -1.4290021 -2.6803548 -3.0300713 1.4234198 -380.09378 0 959100 -380.09378 -380.09378 -0.92408924 -1.5032656 -1.2282041 -0.040797986 -380.09378 0 959200 -380.09378 -380.09378 -0.098812002 -0.060245964 -0.50255794 0.26636789 -380.09378 0 959300 -380.09378 -380.09378 -0.03955702 0.0044234909 0.014330757 -0.13742531 -380.09378 0 959400 -380.09378 -380.09378 0.32054445 0.5331022 0.051559706 0.37697146 -380.09378 0 959500 -380.09378 -380.09378 0.0055853184 0.0034732646 0.0090154131 0.0042672774 -380.09378 0 959600 -380.09378 -380.09378 0.00093406742 0.00060274203 0.0011813941 0.0010180662 -380.09378 0 959700 -380.09378 -380.09378 4.3417772e-06 -1.8505741e-07 5.2285581e-06 7.981831e-06 -380.09378 0 959800 -380.09378 -380.09378 -2.2225011e-08 8.8113766e-08 -1.5886146e-07 4.0726598e-09 -380.09378 0 959884 -380.09378 -380.09378 -9.8711612e-10 -5.5753637e-10 -2.3681258e-09 -3.5686216e-11 -380.09378 0 Loop time of 2.55572 on 1 procs for 1191 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 = -380.089196268 -380.093777329 -380.093777329 Force two-norm initial, final = 0.875401 3.36135e-12 Force max component initial, final = 0.763014 2.06889e-12 Final line search alpha, max atom move = 1 2.06889e-12 Iterations, force evaluations = 1191 2382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2272 | 2.2272 | 2.2272 | 0.0 | 87.14 Neigh | 0.11137 | 0.11137 | 0.11137 | 0.0 | 4.36 Comm | 0.052887 | 0.052887 | 0.052887 | 0.0 | 2.07 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.01 Modify | 0.0013425 | 0.0013425 | 0.0013425 | 0.0 | 0.05 Other | | 0.1627 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35962 ave 35962 max 35962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35962 Ave neighs/atom = 310.017 Neighbor list builds = 156 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 959884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959884 -380.26192 -380.26192 -156.05918 410.94142 68.856666 -947.97561 -380.26192 0 959900 -380.2654 -380.2654 -33.434509 239.22004 -18.868039 -320.65552 -380.2654 0 960000 -380.26608 -380.26608 -2.5708104 2.2197033 -8.3556974 -1.5764372 -380.26608 0 960100 -380.26609 -380.26609 -0.73544136 -0.76591103 -2.1920262 0.7516131 -380.26609 0 960200 -380.26609 -380.26609 0.37684179 -0.16438888 -0.042141446 1.3370557 -380.26609 0 960300 -380.26609 -380.26609 0.054358191 -1.1577775 0.54116326 0.77968885 -380.26609 0 960400 -380.26609 -380.26609 0.085989375 0.081986879 0.087409609 0.088571638 -380.26609 0 960500 -380.26609 -380.26609 -0.0020117907 -0.0012057659 -0.0043032914 -0.00052631475 -380.26609 0 960600 -380.26609 -380.26609 -5.6792236e-05 -0.00043202458 -2.514817e-05 0.00028679604 -380.26609 0 960700 -380.26609 -380.26609 -7.953751e-07 -5.6686422e-07 -4.2980539e-07 -1.3894557e-06 -380.26609 0 960800 -380.26609 -380.26609 4.1810963e-09 4.6387267e-09 5.7968786e-09 2.1076836e-09 -380.26609 0 960819 -380.26609 -380.26609 -3.8051459e-09 -1.5138217e-08 6.2807084e-09 -2.5579296e-09 -380.26609 0 Loop time of 2.22561 on 1 procs for 935 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 = -380.261919741 -380.26608759 -380.26608759 Force two-norm initial, final = 0.92863 1.49608e-11 Force max component initial, final = 0.828097 1.32169e-11 Final line search alpha, max atom move = 1 1.32169e-11 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.892 | 1.892 | 1.892 | 0.0 | 85.01 Neigh | 0.12796 | 0.12796 | 0.12796 | 0.0 | 5.75 Comm | 0.061271 | 0.061271 | 0.061271 | 0.0 | 2.75 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.01 Modify | 0.001179 | 0.001179 | 0.001179 | 0.0 | 0.05 Other | | 0.143 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35962 ave 35962 max 35962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35962 Ave neighs/atom = 310.017 Neighbor list builds = 108 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 : 960819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960819 -380.4169 -380.4169 -217.40605 207.93758 104.65494 -964.81068 -380.4169 0 960900 -380.42015 -380.42015 2.7135326 32.340503 -2.4032283 -21.796677 -380.42015 0 961000 -380.42016 -380.42016 2.1161328 0.076625556 3.2649807 3.006792 -380.42016 0 961100 -380.42016 -380.42016 0.17497267 0.15012956 0.48862755 -0.11383911 -380.42016 0 961200 -380.42016 -380.42016 -0.00071857366 -0.00061020771 -0.00077870583 -0.00076680743 -380.42016 0 961300 -380.42016 -380.42016 -2.958104e-06 -1.0143476e-06 -1.1667955e-06 -6.6931689e-06 -380.42016 0 961400 -380.42016 -380.42016 -1.9675288e-08 -6.1737788e-09 -1.4059151e-08 -3.8792933e-08 -380.42016 0 961421 -380.42016 -380.42016 -1.1988517e-08 -1.5977104e-08 -1.4050814e-08 -5.9376323e-09 -380.42016 0 Loop time of 1.47527 on 1 procs for 602 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 = -380.416898065 -380.420164985 -380.420164985 Force two-norm initial, final = 0.885792 2.08115e-11 Force max component initial, final = 0.842697 1.39492e-11 Final line search alpha, max atom move = 1 1.39492e-11 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2754 | 1.2754 | 1.2754 | 0.0 | 86.45 Neigh | 0.063283 | 0.063283 | 0.063283 | 0.0 | 4.29 Comm | 0.04312 | 0.04312 | 0.04312 | 0.0 | 2.92 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.05 Other | | 0.09254 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35990 ave 35990 max 35990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35990 Ave neighs/atom = 310.259 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 : 961421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961421 -380.54707 -380.54707 -299.45632 -140.94954 99.339963 -856.7594 -380.54707 0 961500 -380.54916 -380.54916 -26.574602 -1.7160122 -45.934646 -32.073149 -380.54916 0 961600 -380.54918 -380.54918 1.8859179 4.4973159 -0.27929294 1.4397307 -380.54918 0 961700 -380.54918 -380.54918 0.10184008 -0.66852242 0.36640516 0.6076375 -380.54918 0 961800 -380.54918 -380.54918 0.035592276 0.0017250819 0.089970241 0.015081505 -380.54918 0 961900 -380.54918 -380.54918 0.0010585719 -0.0070533989 0.0027895984 0.0074395161 -380.54918 0 962000 -380.54918 -380.54918 -0.010690769 -0.008661426 -0.009985382 -0.013425498 -380.54918 0 962100 -380.54918 -380.54918 0.0013053508 0.00062015241 -0.00050846651 0.0038043665 -380.54918 0 962200 -380.54918 -380.54918 -4.0972709e-05 -0.00022186535 0.00012519596 -2.6248733e-05 -380.54918 0 962300 -380.54918 -380.54918 -8.7223452e-08 -3.766118e-07 -7.6880061e-07 8.8374205e-07 -380.54918 0 962400 -380.54918 -380.54918 -3.8063241e-09 -7.332976e-09 -1.4511103e-09 -2.6348859e-09 -380.54918 0 962404 -380.54918 -380.54918 2.474227e-09 4.8611185e-09 2.1660442e-09 3.9551836e-10 -380.54918 0 Loop time of 2.48148 on 1 procs for 983 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 = -380.547072484 -380.549177533 -380.549177533 Force two-norm initial, final = 0.776608 5.74176e-12 Force max component initial, final = 0.748215 4.24429e-12 Final line search alpha, max atom move = 1 4.24429e-12 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2296 | 2.2296 | 2.2296 | 0.0 | 89.85 Neigh | 0.051826 | 0.051826 | 0.051826 | 0.0 | 2.09 Comm | 0.048795 | 0.048795 | 0.048795 | 0.0 | 1.97 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.01 Modify | 0.0013003 | 0.0013003 | 0.0013003 | 0.0 | 0.05 Other | | 0.1497 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36030 ave 36030 max 36030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36030 Ave neighs/atom = 310.603 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 : 962404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962404 -380.64809 -380.64809 -346.33285 -458.57124 106.74103 -687.16833 -380.64809 0 962500 -380.64931 -380.64931 -1.9102076 3.7173574 -4.9507352 -4.4972451 -380.64931 0 962600 -380.64932 -380.64932 0.028263747 -1.1417325 1.3118893 -0.085365497 -380.64932 0 962700 -380.64932 -380.64932 -0.15558536 -0.11943339 -0.18690177 -0.16042091 -380.64932 0 962733 -380.64932 -380.64932 0.061352157 0.086694858 0.0087381079 0.088623504 -380.64932 0 Loop time of 0.866568 on 1 procs for 329 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 = -380.648088189 -380.649322874 -380.649322874 Force two-norm initial, final = 0.734705 0.000133269 Force max component initial, final = 0.599995 7.73837e-05 Final line search alpha, max atom move = 1 7.73837e-05 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7458 | 0.7458 | 0.7458 | 0.0 | 86.06 Neigh | 0.050785 | 0.050785 | 0.050785 | 0.0 | 5.86 Comm | 0.018509 | 0.018509 | 0.018509 | 0.0 | 2.14 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.05 Other | | 0.05096 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36070 ave 36070 max 36070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36070 Ave neighs/atom = 310.948 Neighbor list builds = 56 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 962733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962733 -380.71883 -380.71883 -324.83004 -636.96554 162.72468 -500.24926 -380.71883 0 962800 -380.71948 -380.71948 -10.399359 -14.834776 6.1727293 -22.536031 -380.71948 0 962900 -380.71952 -380.71952 -0.43564038 -4.4293752 5.693059 -2.5706049 -380.71952 0 963000 -380.71952 -380.71952 -0.017582535 -0.040870823 0.051615729 -0.06349251 -380.71952 0 963100 -380.71952 -380.71952 0.0013034457 0.0012605742 0.0012968169 0.0013529461 -380.71952 0 963200 -380.71952 -380.71952 1.2774371e-06 3.6319193e-06 2.4144327e-06 -2.2140406e-06 -380.71952 0 963300 -380.71952 -380.71952 3.8110617e-08 5.0267852e-08 4.0950064e-08 2.3113933e-08 -380.71952 0 963400 -380.71952 -380.71952 1.1378764e-08 1.2895666e-09 1.5211674e-08 1.763505e-08 -380.71952 0 963421 -380.71952 -380.71952 -2.6730363e-10 3.1750071e-10 -1.4284369e-09 3.0902533e-10 -380.71952 0 Loop time of 1.84158 on 1 procs for 688 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 = -380.718829404 -380.719524672 -380.719524672 Force two-norm initial, final = 0.724364 2.38536e-12 Force max component initial, final = 0.556034 1.24631e-12 Final line search alpha, max atom move = 1 1.24631e-12 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5795 | 1.5795 | 1.5795 | 0.0 | 85.77 Neigh | 0.11251 | 0.11251 | 0.11251 | 0.0 | 6.11 Comm | 0.043763 | 0.043763 | 0.043763 | 0.0 | 2.38 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00080156 | 0.00080156 | 0.00080156 | 0.0 | 0.04 Other | | 0.1048 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 130 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 : 963421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963421 -380.76061 -380.76061 -251.39324 -688.96274 248.06447 -313.28144 -380.76061 0 963500 -380.761 -380.761 -4.6874445 -4.8179849 -5.4373955 -3.8069532 -380.761 0 963600 -380.761 -380.761 -0.9700062 1.0276784 -3.2767854 -0.66091158 -380.761 0 963700 -380.761 -380.761 -0.70758594 -0.97444497 -0.41423836 -0.73407448 -380.761 0 963800 -380.761 -380.761 0.036575101 0.042361781 0.036266131 0.031097392 -380.761 0 963900 -380.761 -380.761 -0.001241882 0.0028225377 -0.0078498964 0.0013017126 -380.761 0 964000 -380.761 -380.761 -4.0331895e-07 -2.9099384e-05 4.2196542e-05 -1.4307115e-05 -380.761 0 964100 -380.761 -380.761 3.0750012e-07 9.2026725e-06 3.6059629e-06 -1.1886135e-05 -380.761 0 964200 -380.761 -380.761 -6.4144493e-08 -5.2041768e-08 -7.7627879e-08 -6.276383e-08 -380.761 0 964232 -380.761 -380.761 -3.1366238e-09 4.2533434e-10 -7.5331491e-09 -2.3020565e-09 -380.761 0 Loop time of 1.98714 on 1 procs for 811 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.760614567 -380.76100387 -380.76100387 Force two-norm initial, final = 0.696294 7.02066e-12 Force max component initial, final = 0.601291 6.57123e-12 Final line search alpha, max atom move = 1 6.57123e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7922 | 1.7922 | 1.7922 | 0.0 | 90.19 Neigh | 0.023731 | 0.023731 | 0.023731 | 0.0 | 1.19 Comm | 0.035148 | 0.035148 | 0.035148 | 0.0 | 1.77 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.0010037 | 0.0010037 | 0.0010037 | 0.0 | 0.05 Other | | 0.1349 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 964232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964232 -380.77557 -380.77557 -111.00097 -570.52767 351.75765 -114.23288 -380.77557 0 964300 -380.77576 -380.77576 8.385869 7.3610966 15.370486 2.4260241 -380.77576 0 964400 -380.77576 -380.77576 0.17280393 0.33311198 0.33498129 -0.14968149 -380.77576 0 964500 -380.77576 -380.77576 -0.001885766 -0.00076911402 -5.0015354e-05 -0.0048381686 -380.77576 0 964600 -380.77576 -380.77576 2.8364849e-05 -0.0013138131 0.00090370009 0.00049520759 -380.77576 0 964640 -380.77576 -380.77576 -0.00013619039 -0.00016063757 -0.0001031504 -0.00014478319 -380.77576 0 Loop time of 1.03461 on 1 procs for 408 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 = -380.775566248 -380.77576446 -380.77576446 Force two-norm initial, final = 0.593569 2.17301e-07 Force max component initial, final = 0.497838 1.40214e-07 Final line search alpha, max atom move = 1 1.40214e-07 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90057 | 0.90057 | 0.90057 | 0.0 | 87.04 Neigh | 0.025844 | 0.025844 | 0.025844 | 0.0 | 2.50 Comm | 0.03311 | 0.03311 | 0.03311 | 0.0 | 3.20 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 0.05 Other | | 0.07445 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 964640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964640 -380.76519 -380.76519 69.76139 -325.68823 455.60084 79.37156 -380.76519 0 964700 -380.76532 -380.76532 3.3807033 7.5702332 2.4818992 0.089977345 -380.76532 0 964800 -380.76533 -380.76533 -1.9104313 -3.6569118 0.4798472 -2.5542292 -380.76533 0 964900 -380.76533 -380.76533 0.94964094 1.453444 0.52007921 0.87539957 -380.76533 0 965000 -380.76533 -380.76533 -0.047417271 -0.041758354 -0.04777563 -0.052717827 -380.76533 0 965100 -380.76533 -380.76533 -0.026767447 -0.11537066 -0.0038981374 0.038966452 -380.76533 0 965200 -380.76533 -380.76533 -0.022371021 -0.11694831 0.0046414838 0.04519376 -380.76533 0 965300 -380.76533 -380.76533 -0.018357573 -0.027885402 -0.020037053 -0.0071502645 -380.76533 0 965373 -380.76533 -380.76533 0.021156408 0.017660705 0.026298755 0.019509763 -380.76533 0 Loop time of 1.68382 on 1 procs for 733 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.765190705 -380.765327055 -380.765327055 Force two-norm initial, final = 0.493746 3.26643e-05 Force max component initial, final = 0.397522 2.29401e-05 Final line search alpha, max atom move = 1 2.29401e-05 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5244 | 1.5244 | 1.5244 | 0.0 | 90.53 Neigh | 0.010635 | 0.010635 | 0.010635 | 0.0 | 0.63 Comm | 0.033929 | 0.033929 | 0.033929 | 0.0 | 2.01 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00093365 | 0.00093365 | 0.00093365 | 0.0 | 0.06 Other | | 0.1137 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 965373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965373 -380.7314 -380.7314 241.38544 -62.53958 533.29381 253.40208 -380.7314 0 965400 -380.7316 -380.7316 20.013644 22.97311 21.608813 15.459009 -380.7316 0 965500 -380.73163 -380.73163 1.498071 2.6683818 0.37034323 1.4554881 -380.73163 0 965600 -380.73163 -380.73163 -0.040349695 0.46758191 -0.37848296 -0.21014804 -380.73163 0 965700 -380.73163 -380.73163 -0.09758633 -0.18578892 -0.011328663 -0.095641406 -380.73163 0 965800 -380.73163 -380.73163 0.014856672 0.014617276 0.025303312 0.0046494279 -380.73163 0 965900 -380.73163 -380.73163 -0.0044901632 -0.0046731456 -0.004071363 -0.004725981 -380.73163 0 965981 -380.73163 -380.73163 2.2166633e-05 3.3101968e-05 3.6378005e-05 -2.9800749e-06 -380.73163 0 Loop time of 1.46107 on 1 procs for 608 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 = -380.73140238 -380.731626892 -380.731626892 Force two-norm initial, final = 0.519202 5.64487e-08 Force max component initial, final = 0.465334 3.17385e-08 Final line search alpha, max atom move = 1 3.17385e-08 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2343 | 1.2343 | 1.2343 | 0.0 | 84.48 Neigh | 0.048217 | 0.048217 | 0.048217 | 0.0 | 3.30 Comm | 0.049227 | 0.049227 | 0.049227 | 0.0 | 3.37 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.05 Other | | 0.1285 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 965981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965981 -380.67868 -380.67868 368.04187 124.10714 559.15741 420.86106 -380.67868 0 966000 -380.67912 -380.67912 -2.6667363 -26.217504 27.17113 -8.9538341 -380.67912 0 966100 -380.6792 -380.6792 -4.3277335 -12.940519 -7.5098814 7.4671998 -380.6792 0 966200 -380.67921 -380.67921 2.5573088 4.4979435 2.3773246 0.79665827 -380.67921 0 966300 -380.67921 -380.67921 -2.3736475 -2.3883761 -2.4726663 -2.2599001 -380.67921 0 966400 -380.67921 -380.67921 -0.44047656 -0.51233967 -0.28774761 -0.52134239 -380.67921 0 966500 -380.67921 -380.67921 0.00030955142 0.00039289993 0.0020570621 -0.0015213077 -380.67921 0 966600 -380.67921 -380.67921 -7.2101735e-05 -4.0914884e-05 -0.00013184258 -4.3547738e-05 -380.67921 0 966700 -380.67921 -380.67921 1.7746052e-09 -2.5137273e-08 -7.0024346e-08 1.0048544e-07 -380.67921 0 966797 -380.67921 -380.67921 3.3649739e-09 -3.9796329e-09 5.626416e-10 1.3511913e-08 -380.67921 0 Loop time of 1.86449 on 1 procs for 816 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 = -380.678675244 -380.679209689 -380.679209689 Force two-norm initial, final = 0.623764 1.2569e-11 Force max component initial, final = 0.487985 1.17937e-11 Final line search alpha, max atom move = 1 1.17937e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6419 | 1.6419 | 1.6419 | 0.0 | 88.06 Neigh | 0.050099 | 0.050099 | 0.050099 | 0.0 | 2.69 Comm | 0.048333 | 0.048333 | 0.048333 | 0.0 | 2.59 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.01 Modify | 0.0010066 | 0.0010066 | 0.0010066 | 0.0 | 0.05 Other | | 0.1229 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 966797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966797 -380.61551 -380.61551 401.90178 124.44425 517.33275 563.92834 -380.61551 0 966800 -380.61563 -380.61563 169.98118 166.21872 111.51512 232.20971 -380.61563 0 966900 -380.61664 -380.61664 -7.6255611 -4.8482936 -15.547469 -2.4809205 -380.61664 0 967000 -380.61664 -380.61664 -0.24599079 -0.55984811 4.4797104 -4.6578346 -380.61664 0 967100 -380.61664 -380.61664 -0.23061074 -0.12421535 -0.096575163 -0.47104171 -380.61664 0 967200 -380.61664 -380.61664 -0.051415738 0.090263573 -0.014503461 -0.23000733 -380.61664 0 967300 -380.61664 -380.61664 -0.011311791 -0.001179146 -0.0054848671 -0.02727136 -380.61664 0 967400 -380.61664 -380.61664 -0.0005561476 -0.00066409069 -0.0012713727 0.00026702064 -380.61664 0 967500 -380.61664 -380.61664 -7.3624811e-05 -0.0010373789 -0.0002230078 0.0010395122 -380.61664 0 967600 -380.61664 -380.61664 -3.4056851e-07 -3.59922e-07 -3.1688985e-07 -3.4489367e-07 -380.61664 0 967657 -380.61664 -380.61664 5.7273949e-09 8.2155309e-09 5.6850948e-09 3.281559e-09 -380.61664 0 Loop time of 2.70784 on 1 procs for 860 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 = -380.615514312 -380.616638387 -380.616638387 Force two-norm initial, final = 0.684527 1.31042e-11 Force max component initial, final = 0.492275 7.17433e-12 Final line search alpha, max atom move = 1 7.17433e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3875 | 2.3875 | 2.3875 | 0.0 | 88.17 Neigh | 0.082686 | 0.082686 | 0.082686 | 0.0 | 3.05 Comm | 0.03734 | 0.03734 | 0.03734 | 0.0 | 1.38 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.00096703 | 0.00096703 | 0.00096703 | 0.0 | 0.04 Other | | 0.1991 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36050 ave 36050 max 36050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36050 Ave neighs/atom = 310.776 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 967657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967657 -380.5505 -380.5505 245.47542 -222.84782 407.7811 551.49299 -380.5505 0 967700 -380.55164 -380.55164 -51.734763 -17.970173 -54.827512 -82.406604 -380.55164 0 967800 -380.55171 -380.55171 0.54433456 -1.9040187 4.6974949 -1.1604725 -380.55171 0 967900 -380.55171 -380.55171 -0.60975312 -0.89684878 -0.01779418 -0.9146164 -380.55171 0 968000 -380.55171 -380.55171 0.011830515 -0.12066675 -0.15076259 0.30692088 -380.55171 0 968100 -380.55171 -380.55171 0.067030626 -0.20568438 0.21230178 0.19447447 -380.55171 0 968200 -380.55171 -380.55171 0.061289548 0.0040409987 0.088188512 0.091639134 -380.55171 0 968300 -380.55171 -380.55171 0.004085977 0.0037535972 0.0064822183 0.0020221154 -380.55171 0 968400 -380.55171 -380.55171 -0.003071549 -0.0039753094 -0.0021365906 -0.0031027471 -380.55171 0 968500 -380.55171 -380.55171 -6.5070099e-08 -7.2277047e-08 -5.8269541e-08 -6.4663709e-08 -380.55171 0 968600 -380.55171 -380.55171 9.7613922e-09 -2.1517197e-09 9.9088327e-09 2.1527064e-08 -380.55171 0 968634 -380.55171 -380.55171 -2.6736833e-09 -1.6585349e-10 -2.6075814e-09 -5.2476149e-09 -380.55171 0 Loop time of 2.02102 on 1 procs for 977 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.550503906 -380.551714553 -380.551714553 Force two-norm initial, final = 0.638169 6.21253e-12 Force max component initial, final = 0.481561 4.58184e-12 Final line search alpha, max atom move = 1 4.58184e-12 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7392 | 1.7392 | 1.7392 | 0.0 | 86.05 Neigh | 0.06562 | 0.06562 | 0.06562 | 0.0 | 3.25 Comm | 0.060049 | 0.060049 | 0.060049 | 0.0 | 2.97 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.0010626 | 0.0010626 | 0.0010626 | 0.0 | 0.05 Other | | 0.1549 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36042 ave 36042 max 36042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36042 Ave neighs/atom = 310.707 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 : 968634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968634 -380.48793 -380.48793 70.740426 -526.34755 290.59026 447.97857 -380.48793 0 968700 -380.4888 -380.4888 6.3902556 -24.296623 8.5444568 34.922933 -380.4888 0 968800 -380.48882 -380.48882 0.58330915 0.079222094 1.3165564 0.35414893 -380.48882 0 968900 -380.48882 -380.48882 0.34125224 0.037108344 1.0032893 -0.016640882 -380.48882 0 969000 -380.48882 -380.48882 -0.0066023771 0.11274985 -0.060235351 -0.072321633 -380.48882 0 969100 -380.48882 -380.48882 -0.0026374706 -0.03191488 0.026080438 -0.0020779696 -380.48882 0 969200 -380.48882 -380.48882 0.00041935595 -0.0023802267 0.0052258347 -0.0015875401 -380.48882 0 969300 -380.48882 -380.48882 -0.00019513276 -6.7245779e-05 -0.00031744242 -0.00020071007 -380.48882 0 969400 -380.48882 -380.48882 -1.3582535e-06 -8.1373984e-07 -1.2062429e-06 -2.0547777e-06 -380.48882 0 969489 -380.48882 -380.48882 2.6967896e-09 -7.9385184e-09 2.0363324e-09 1.3992555e-08 -380.48882 0 Loop time of 2.40707 on 1 procs for 855 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 = -380.487933503 -380.488822986 -380.488822986 Force two-norm initial, final = 0.659747 1.64694e-11 Force max component initial, final = 0.459693 1.22182e-11 Final line search alpha, max atom move = 1 1.22182e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.146 | 2.146 | 2.146 | 0.0 | 89.15 Neigh | 0.041543 | 0.041543 | 0.041543 | 0.0 | 1.73 Comm | 0.054059 | 0.054059 | 0.054059 | 0.0 | 2.25 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.0010338 | 0.0010338 | 0.0010338 | 0.0 | 0.04 Other | | 0.1643 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36014 ave 36014 max 36014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36014 Ave neighs/atom = 310.466 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 969489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969489 -380.43574 -380.43574 18.963517 -484.78125 190.3992 351.27261 -380.43574 0 969500 -380.43617 -380.43617 76.144881 68.633758 159.4643 0.3365833 -380.43617 0 969600 -380.43631 -380.43631 4.4271312 10.029231 2.7787301 0.47343284 -380.43631 0 969700 -380.43631 -380.43631 -0.33441399 -0.66173579 -0.12284055 -0.21866564 -380.43631 0 969800 -380.43631 -380.43631 -0.050745383 -0.068458592 -0.040564097 -0.04321346 -380.43631 0 969820 -380.43631 -380.43631 -0.0063683245 -0.0030861847 -0.01558376 -0.00043502837 -380.43631 0 Loop time of 0.810966 on 1 procs for 331 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 = -380.435744273 -380.436310025 -380.436310025 Force two-norm initial, final = 0.552001 3.54174e-05 Force max component initial, final = 0.423426 1.36105e-05 Final line search alpha, max atom move = 1 1.36105e-05 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70604 | 0.70604 | 0.70604 | 0.0 | 87.06 Neigh | 0.043641 | 0.043641 | 0.043641 | 0.0 | 5.38 Comm | 0.016464 | 0.016464 | 0.016464 | 0.0 | 2.03 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.05 Other | | 0.04433 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35986 ave 35986 max 35986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35986 Ave neighs/atom = 310.224 Neighbor list builds = 60 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 969820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969820 -380.40372 -380.40372 8.5999493 -283.28323 85.214746 223.86833 -380.40372 0 969900 -380.40394 -380.40394 1.1088479 8.270835 -9.8990853 4.9547939 -380.40394 0 970000 -380.40394 -380.40394 0.078138701 0.086634958 0.076325264 0.07145588 -380.40394 0 970100 -380.40394 -380.40394 0.32747488 0.10288844 0.51634598 0.36319021 -380.40394 0 970200 -380.40394 -380.40394 0.011421222 0.011989394 0.012233866 0.010040406 -380.40394 0 970300 -380.40394 -380.40394 0.00061283724 0.00091826915 0.0010847941 -0.00016455157 -380.40394 0 970400 -380.40394 -380.40394 2.4418381e-07 6.9656368e-07 3.5623232e-07 -3.2024457e-07 -380.40394 0 970500 -380.40394 -380.40394 4.2175131e-08 4.1930586e-08 1.0788273e-07 -2.3287923e-08 -380.40394 0 970600 -380.40394 -380.40394 -2.189647e-09 -3.7144056e-09 -8.0356109e-09 5.1810754e-09 -380.40394 0 970638 -380.40394 -380.40394 -1.7901672e-08 1.7473078e-09 -1.3565832e-08 -4.1886493e-08 -380.40394 0 Loop time of 1.94003 on 1 procs for 818 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 = -380.403719728 -380.403939607 -380.403939607 Force two-norm initial, final = 0.325944 4.06637e-11 Force max component initial, final = 0.247443 3.65825e-11 Final line search alpha, max atom move = 1 3.65825e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7398 | 1.7398 | 1.7398 | 0.0 | 89.68 Neigh | 0.026816 | 0.026816 | 0.026816 | 0.0 | 1.38 Comm | 0.03537 | 0.03537 | 0.03537 | 0.0 | 1.82 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.00094509 | 0.00094509 | 0.00094509 | 0.0 | 0.05 Other | | 0.1369 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 Neighbor list builds = 36 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 : 970638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970638 -380.3977 -380.3977 -7.0813599 -41.931569 -29.296441 49.983931 -380.3977 0 970700 -380.39773 -380.39773 2.1139144 8.160077 5.9296623 -7.7479962 -380.39773 0 970800 -380.39774 -380.39774 -0.087116214 -0.42874789 0.55815878 -0.39075954 -380.39774 0 970900 -380.39774 -380.39774 0.073723646 0.082568167 -0.57639973 0.71500251 -380.39774 0 971000 -380.39774 -380.39774 0.022389214 0.020437126 0.026558308 0.020172207 -380.39774 0 971100 -380.39774 -380.39774 -0.001201216 -0.0019777146 -0.0010801144 -0.000545819 -380.39774 0 971200 -380.39774 -380.39774 -0.00022723656 -0.00010939407 -0.00030134402 -0.00027097159 -380.39774 0 971300 -380.39774 -380.39774 -5.8065312e-07 -3.9314745e-07 -6.5363771e-07 -6.951742e-07 -380.39774 0 971331 -380.39774 -380.39774 -2.8270154e-07 -1.9189732e-06 5.009463e-06 -3.9385945e-06 -380.39774 0 Loop time of 1.6181 on 1 procs for 693 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 = -380.397704036 -380.397735672 -380.397735672 Force two-norm initial, final = 0.0639902 5.82994e-09 Force max component initial, final = 0.0436615 4.37588e-09 Final line search alpha, max atom move = 1 4.37588e-09 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4751 | 1.4751 | 1.4751 | 0.0 | 91.16 Neigh | 0.0084891 | 0.0084891 | 0.0084891 | 0.0 | 0.52 Comm | 0.029351 | 0.029351 | 0.029351 | 0.0 | 1.81 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.05 Other | | 0.1042 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 971331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971331 -380.41776 -380.41776 -38.46381 191.2241 -145.89364 -160.72189 -380.41776 0 971400 -380.41794 -380.41794 -0.87664576 -0.93225543 9.6688728 -11.366555 -380.41794 0 971500 -380.41795 -380.41795 0.79812402 0.30239119 1.6341932 0.45778761 -380.41795 0 971600 -380.41795 -380.41795 0.031547114 0.034257706 -0.15290903 0.21329266 -380.41795 0 971700 -380.41795 -380.41795 -0.00044558301 -0.054182649 0.060052329 -0.0072064287 -380.41795 0 971800 -380.41795 -380.41795 6.2443188e-05 0.00014249331 -4.4175249e-05 8.9011507e-05 -380.41795 0 971900 -380.41795 -380.41795 -3.2055419e-07 -3.8248513e-07 -2.4245949e-07 -3.3671796e-07 -380.41795 0 971994 -380.41795 -380.41795 1.420199e-09 1.2971503e-09 1.734829e-09 1.2286177e-09 -380.41795 0 Loop time of 1.40789 on 1 procs for 663 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 = -380.417758768 -380.417949208 -380.417949208 Force two-norm initial, final = 0.255756 2.56517e-12 Force max component initial, final = 0.167036 1.51542e-12 Final line search alpha, max atom move = 1 1.51542e-12 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2598 | 1.2598 | 1.2598 | 0.0 | 89.48 Neigh | 0.025366 | 0.025366 | 0.025366 | 0.0 | 1.80 Comm | 0.029189 | 0.029189 | 0.029189 | 0.0 | 2.07 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.06 Other | | 0.0926 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 971994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971994 -380.45875 -380.45875 -91.989193 363.92197 -258.86945 -381.0201 -380.45875 0 972000 -380.45916 -380.45916 -60.599186 -75.294587 -221.78802 115.28505 -380.45916 0 972100 -380.4594 -380.4594 1.8809504 1.9510438 2.698362 0.9934455 -380.4594 0 972200 -380.45941 -380.45941 1.7472969 2.3524088 1.0821892 1.8072926 -380.45941 0 972300 -380.45941 -380.45941 -0.040636425 0.016009516 -0.14037087 0.0024520757 -380.45941 0 972400 -380.45941 -380.45941 0.0013233223 0.0090358224 -0.0064211653 0.0013553098 -380.45941 0 972500 -380.45941 -380.45941 0.00083474226 0.00016365927 0.0022423122 9.8255312e-05 -380.45941 0 972600 -380.45941 -380.45941 0.00028743021 0.00026178702 0.00029064195 0.00030986165 -380.45941 0 972700 -380.45941 -380.45941 -0.0018258878 -0.0018262486 -0.0017849952 -0.0018664195 -380.45941 0 972800 -380.45941 -380.45941 8.8039442e-07 1.4643815e-06 1.0313317e-06 1.4546998e-07 -380.45941 0 972895 -380.45941 -380.45941 3.0457304e-09 6.1572668e-09 2.5114048e-09 4.6851971e-10 -380.45941 0 Loop time of 1.83444 on 1 procs for 901 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 = -380.458746982 -380.459407384 -380.459407384 Force two-norm initial, final = 0.517686 6.49873e-12 Force max component initial, final = 0.332808 5.37627e-12 Final line search alpha, max atom move = 1 5.37627e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6348 | 1.6348 | 1.6348 | 0.0 | 89.12 Neigh | 0.041704 | 0.041704 | 0.041704 | 0.0 | 2.27 Comm | 0.039704 | 0.039704 | 0.039704 | 0.0 | 2.16 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.01 Modify | 0.00106 | 0.00106 | 0.00106 | 0.0 | 0.06 Other | | 0.1169 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 972895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972895 -380.51301 -380.51301 -212.65318 327.53019 -376.79149 -588.69825 -380.51301 0 972900 -380.51341 -380.51341 129.44583 559.64092 277.10801 -448.41146 -380.51341 0 973000 -380.51426 -380.51426 -2.1667561 -0.24279909 3.9723442 -10.229813 -380.51426 0 973100 -380.51427 -380.51427 0.053039347 -0.033882773 1.0903778 -0.89737703 -380.51427 0 973200 -380.51427 -380.51427 0.058563702 -0.066906385 -0.041554439 0.28415193 -380.51427 0 973300 -380.51427 -380.51427 0.024375801 0.12941083 0.0094149322 -0.065698356 -380.51427 0 973400 -380.51427 -380.51427 0.00070669936 -0.0004761026 0.00062399667 0.001972204 -380.51427 0 973500 -380.51427 -380.51427 0.00062904701 0.00069848786 0.00038062176 0.00080803141 -380.51427 0 973571 -380.51427 -380.51427 -0.00015677203 -0.0002104895 -0.00014241425 -0.00011741234 -380.51427 0 Loop time of 1.18106 on 1 procs for 676 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 = -380.51301116 -380.514268736 -380.514268736 Force two-norm initial, final = 0.68184 2.45373e-07 Force max component initial, final = 0.514158 1.83756e-07 Final line search alpha, max atom move = 1 1.83756e-07 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0392 | 1.0392 | 1.0392 | 0.0 | 87.99 Neigh | 0.033709 | 0.033709 | 0.033709 | 0.0 | 2.85 Comm | 0.027711 | 0.027711 | 0.027711 | 0.0 | 2.35 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 0.06 Other | | 0.07959 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 973571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973571 -380.575 -380.575 -415.52864 5.8960887 -509.82337 -742.65865 -380.575 0 973600 -380.57654 -380.57654 22.70815 12.229215 25.774626 30.12061 -380.57654 0 973700 -380.57669 -380.57669 -0.79741377 -1.3346234 0.67942922 -1.7370471 -380.57669 0 973800 -380.57669 -380.57669 -0.15941482 0.29351622 0.037823083 -0.80958376 -380.57669 0 973900 -380.57669 -380.57669 -0.002873498 -0.00031622097 0.0010077468 -0.0093120198 -380.57669 0 974000 -380.57669 -380.57669 3.3387923e-05 2.8242468e-05 2.714644e-05 4.4774859e-05 -380.57669 0 974056 -380.57669 -380.57669 2.8014907e-08 -7.3248867e-09 1.4043498e-07 -4.9065371e-08 -380.57669 0 Loop time of 0.813991 on 1 procs for 485 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.574997257 -380.576694222 -380.576694222 Force two-norm initial, final = 0.796972 5.42979e-10 Force max component initial, final = 0.648511 1.2615e-10 Final line search alpha, max atom move = 1 1.2615e-10 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70711 | 0.70711 | 0.70711 | 0.0 | 86.87 Neigh | 0.035063 | 0.035063 | 0.035063 | 0.0 | 4.31 Comm | 0.019543 | 0.019543 | 0.019543 | 0.0 | 2.40 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.06 Other | | 0.05171 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 974056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974056 -380.63813 -380.63813 -456.77961 -104.02467 -605.10711 -661.20704 -380.63813 0 974100 -380.6392 -380.6392 -4.1217069 14.63026 32.500545 -59.495926 -380.6392 0 974200 -380.63926 -380.63926 0.21036649 0.57170057 -0.99732563 1.0567245 -380.63926 0 974300 -380.63926 -380.63926 -0.30833577 -0.14650698 -0.5589287 -0.21957162 -380.63926 0 974400 -380.63926 -380.63926 -0.57233295 -1.3533115 -0.21550094 -0.14818641 -380.63926 0 974500 -380.63926 -380.63926 -0.00083021662 -0.0062395067 -0.0035435279 0.0072923847 -380.63926 0 974600 -380.63926 -380.63926 -4.2326796e-06 -7.459417e-05 -1.9261016e-05 8.1157148e-05 -380.63926 0 974682 -380.63926 -380.63926 -1.8671677e-05 2.7779326e-06 -3.0821552e-05 -2.797141e-05 -380.63926 0 Loop time of 1.12203 on 1 procs for 626 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.638127817 -380.639261745 -380.639261745 Force two-norm initial, final = 0.794851 3.65088e-08 Force max component initial, final = 0.577217 2.69046e-08 Final line search alpha, max atom move = 1 2.69046e-08 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96891 | 0.96891 | 0.96891 | 0.0 | 86.35 Neigh | 0.04949 | 0.04949 | 0.04949 | 0.0 | 4.41 Comm | 0.027262 | 0.027262 | 0.027262 | 0.0 | 2.43 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.06 Other | | 0.07557 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 974682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974682 -380.68855 -380.68855 -331.03531 70.178946 -629.54034 -433.74454 -380.68855 0 974700 -380.68894 -380.68894 41.418424 34.570006 129.02206 -39.336788 -380.68894 0 974800 -380.68901 -380.68901 0.52429038 0.52634449 0.70165834 0.34486832 -380.68901 0 974900 -380.68901 -380.68901 0.17799249 0.35358014 -0.32053006 0.50092739 -380.68901 0 975000 -380.68901 -380.68901 -0.35717018 -1.758584 -0.12650525 0.81357872 -380.68901 0 975100 -380.68901 -380.68901 0.00069077809 0.005716824 0.00095354581 -0.0045980356 -380.68901 0 975200 -380.68901 -380.68901 -0.0012324563 0.0037295978 -0.014520817 0.0070938498 -380.68901 0 975300 -380.68901 -380.68901 -0.00035925046 -0.00051847244 3.5231842e-05 -0.00059451078 -380.68901 0 975400 -380.68901 -380.68901 -0.00031833878 -0.00040335393 -0.00023833488 -0.00031332755 -380.68901 0 975500 -380.68901 -380.68901 1.8026733e-07 1.8970946e-07 3.2339258e-07 2.7699952e-08 -380.68901 0 975550 -380.68901 -380.68901 -8.1887479e-11 1.3393492e-09 -1.0723292e-09 -5.1268246e-10 -380.68901 0 Loop time of 1.58593 on 1 procs for 868 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.688545952 -380.689014841 -380.689014841 Force two-norm initial, final = 0.672679 4.73996e-12 Force max component initial, final = 0.549414 1.16839e-12 Final line search alpha, max atom move = 1 1.16839e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4097 | 1.4097 | 1.4097 | 0.0 | 88.89 Neigh | 0.025713 | 0.025713 | 0.025713 | 0.0 | 1.62 Comm | 0.037007 | 0.037007 | 0.037007 | 0.0 | 2.33 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.0010078 | 0.0010078 | 0.0010078 | 0.0 | 0.06 Other | | 0.1123 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 36 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 : 975550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975550 -380.71544 -380.71544 -161.16841 315.59819 -592.16465 -206.93876 -380.71544 0 975600 -380.71568 -380.71568 -21.428384 -26.612569 -16.303464 -21.36912 -380.71568 0 975700 -380.71568 -380.71568 1.6213235 0.78318353 3.0881321 0.9926548 -380.71568 0 975800 -380.71568 -380.71568 -0.024533043 1.341703 -0.17704087 -1.2382612 -380.71568 0 975900 -380.71568 -380.71568 0.83416673 0.23356528 1.3270846 0.9418503 -380.71568 0 976000 -380.71568 -380.71568 0.60148072 0.39144693 0.77738138 0.63561385 -380.71568 0 976100 -380.71568 -380.71568 -0.0030074499 -0.018442081 -0.00066033973 0.010080071 -380.71568 0 976200 -380.71568 -380.71568 0.00099366686 -0.0025938062 0.00020971541 0.0053650913 -380.71568 0 976300 -380.71568 -380.71568 -1.0575572e-07 -5.2139286e-06 2.246311e-05 -1.7566448e-05 -380.71568 0 976400 -380.71568 -380.71568 -1.9621006e-08 -7.3088603e-09 -7.9911653e-08 2.8357497e-08 -380.71568 0 976434 -380.71568 -380.71568 -5.4512865e-09 5.825136e-09 -7.4557427e-09 -1.4723253e-08 -380.71568 0 Loop time of 1.57703 on 1 procs for 884 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.715444562 -380.715681127 -380.715681127 Force two-norm initial, final = 0.613338 1.91126e-11 Force max component initial, final = 0.51669 1.2846e-11 Final line search alpha, max atom move = 1 1.2846e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4091 | 1.4091 | 1.4091 | 0.0 | 89.35 Neigh | 0.017852 | 0.017852 | 0.017852 | 0.0 | 1.13 Comm | 0.036485 | 0.036485 | 0.036485 | 0.0 | 2.31 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.00099802 | 0.00099802 | 0.00099802 | 0.0 | 0.06 Other | | 0.1124 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 976434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976434 -380.71382 -380.71382 19.308841 552.14171 -511.73813 17.522943 -380.71382 0 976500 -380.71403 -380.71403 0.70754161 2.6178022 0.43280153 -0.92797887 -380.71403 0 976600 -380.71403 -380.71403 -0.27185416 -0.33669525 -1.5712337 1.0923665 -380.71403 0 976700 -380.71403 -380.71403 -0.17972057 -0.74196886 1.0396118 -0.83680469 -380.71403 0 976800 -380.71403 -380.71403 -0.078977325 0.12444263 -0.11412808 -0.24724652 -380.71403 0 976900 -380.71403 -380.71403 0.21227453 0.26220054 0.073903994 0.30071905 -380.71403 0 977000 -380.71403 -380.71403 0.17749172 0.38365999 0.066637289 0.082177887 -380.71403 0 977100 -380.71403 -380.71403 0.11122408 -0.020603467 0.22165509 0.13262061 -380.71403 0 977200 -380.71403 -380.71403 0.18557025 0.38158206 0.15984384 0.015284854 -380.71403 0 977300 -380.71403 -380.71403 -0.00075623032 0.0032180481 -0.0098373592 0.0043506201 -380.71403 0 977400 -380.71403 -380.71403 1.6329532e-05 -0.00018962196 0.00056944204 -0.00033083148 -380.71403 0 977500 -380.71403 -380.71403 9.4900368e-05 -0.00010315968 0.00030187536 8.5985423e-05 -380.71403 0 977600 -380.71403 -380.71403 1.7457015e-08 4.3955561e-08 -4.7258315e-08 5.5673799e-08 -380.71403 0 977700 -380.71403 -380.71403 1.0750097e-09 3.3458405e-09 -7.5909656e-10 6.3828511e-10 -380.71403 0 977715 -380.71403 -380.71403 -1.7967541e-09 -2.3628632e-09 -1.817605e-09 -1.209794e-09 -380.71403 0 Loop time of 2.29318 on 1 procs for 1281 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.713816182 -380.714031805 -380.714031805 Force two-norm initial, final = 0.657124 3.12001e-12 Force max component initial, final = 0.481719 2.06066e-12 Final line search alpha, max atom move = 1 2.06066e-12 Iterations, force evaluations = 1281 2562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.055 | 2.055 | 2.055 | 0.0 | 89.62 Neigh | 0.0057373 | 0.0057373 | 0.0057373 | 0.0 | 0.25 Comm | 0.05131 | 0.05131 | 0.05131 | 0.0 | 2.24 Output | 0.0003376 | 0.0003376 | 0.0003376 | 0.0 | 0.01 Modify | 0.0013666 | 0.0013666 | 0.0013666 | 0.0 | 0.06 Other | | 0.1794 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 977715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977715 -380.68169 -380.68169 174.32073 703.23094 -413.39937 233.13063 -380.68169 0 977800 -380.68202 -380.68202 -1.7077515 -1.9449783 -3.7058295 0.52755327 -380.68202 0 977900 -380.68202 -380.68202 -0.06526975 -0.52114383 0.051415609 0.27391897 -380.68202 0 978000 -380.68202 -380.68202 0.0046301404 0.011122906 -0.014342669 0.017110185 -380.68202 0 978034 -380.68202 -380.68202 -0.041093505 -0.083806601 0.013462682 -0.052936595 -380.68202 0 Loop time of 0.59379 on 1 procs for 319 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.681693139 -380.68202019 -380.68202019 Force two-norm initial, final = 0.740828 8.82952e-05 Force max component initial, final = 0.613545 7.30928e-05 Final line search alpha, max atom move = 1 7.30928e-05 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50868 | 0.50868 | 0.50868 | 0.0 | 85.67 Neigh | 0.029171 | 0.029171 | 0.029171 | 0.0 | 4.91 Comm | 0.014821 | 0.014821 | 0.014821 | 0.0 | 2.50 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.00035167 | 0.00035167 | 0.00035167 | 0.0 | 0.06 Other | | 0.0407 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 978034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978034 -380.61859 -380.61859 263.97079 703.67011 -319.36177 407.60404 -380.61859 0 978100 -380.61909 -380.61909 -2.3537618 -6.3803339 -6.547994 5.8670426 -380.61909 0 978200 -380.6191 -380.6191 0.3602819 1.1948377 0.44036613 -0.55435809 -380.6191 0 978300 -380.6191 -380.6191 0.0086318791 0.016008091 0.0047309908 0.0051565559 -380.6191 0 978400 -380.6191 -380.6191 -0.0015319342 -0.0081754573 0.0073257999 -0.0037461452 -380.6191 0 978500 -380.6191 -380.6191 6.4970713e-05 0.00086019924 0.00052751492 -0.001192802 -380.6191 0 978600 -380.6191 -380.6191 -7.1298947e-07 -2.077327e-06 -7.3304755e-07 6.7140613e-07 -380.6191 0 978684 -380.6191 -380.6191 -1.771302e-07 -3.6147729e-07 -9.6116315e-08 -7.3797e-08 -380.6191 0 Loop time of 1.23606 on 1 procs for 650 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 = -380.618588277 -380.619101483 -380.619101483 Force two-norm initial, final = 0.764183 3.3457e-10 Force max component initial, final = 0.613997 3.15332e-10 Final line search alpha, max atom move = 1 3.15332e-10 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0821 | 1.0821 | 1.0821 | 0.0 | 87.54 Neigh | 0.04068 | 0.04068 | 0.04068 | 0.0 | 3.29 Comm | 0.029733 | 0.029733 | 0.029733 | 0.0 | 2.41 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.01 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.06 Other | | 0.08263 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 978684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978684 -380.52522 -380.52522 281.19909 567.72201 -244.49628 520.37155 -380.52522 0 978700 -380.52584 -380.52584 17.441236 12.421795 24.736597 15.165315 -380.52584 0 978800 -380.52597 -380.52597 -0.39976045 -0.37490238 -0.51759693 -0.30678204 -380.52597 0 978900 -380.52597 -380.52597 -0.34647608 -0.94591308 0.093314442 -0.1868296 -380.52597 0 979000 -380.52597 -380.52597 -0.00047725331 -0.011163055 0.014741337 -0.0050100421 -380.52597 0 979100 -380.52597 -380.52597 -2.2766561e-06 3.2017403e-06 1.4532284e-05 -2.4563993e-05 -380.52597 0 979200 -380.52597 -380.52597 -6.8045551e-07 -6.7913115e-07 -8.120937e-07 -5.5014169e-07 -380.52597 0 979300 -380.52597 -380.52597 1.4430091e-10 -1.4366961e-09 1.956881e-09 -8.7282221e-11 -380.52597 0 979318 -380.52597 -380.52597 5.402644e-10 3.0472487e-09 7.3303462e-10 -2.1594901e-09 -380.52597 0 Loop time of 1.32865 on 1 procs for 634 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 = -380.525218037 -380.525970176 -380.525970176 Force two-norm initial, final = 0.709353 3.96565e-12 Force max component initial, final = 0.495458 2.65906e-12 Final line search alpha, max atom move = 1 2.65906e-12 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1699 | 1.1699 | 1.1699 | 0.0 | 88.05 Neigh | 0.03671 | 0.03671 | 0.03671 | 0.0 | 2.76 Comm | 0.028371 | 0.028371 | 0.028371 | 0.0 | 2.14 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.01 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.05 Other | | 0.09279 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 979318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979318 -380.40402 -380.40402 230.14215 310.68826 -205.47036 585.20857 -380.40402 0 979400 -380.40512 -380.40512 -22.023544 -17.864371 -36.344742 -11.861519 -380.40512 0 979500 -380.40514 -380.40514 -0.41120476 3.1659984 -3.5094543 -0.89015835 -380.40514 0 979600 -380.40514 -380.40514 -0.35995607 -1.7254745 1.0434716 -0.39786531 -380.40514 0 979700 -380.40514 -380.40514 0.32460233 0.44209439 -0.28637447 0.81808706 -380.40514 0 979800 -380.40514 -380.40514 0.0076080902 -0.044277376 0.060435795 0.0066658524 -380.40514 0 979900 -380.40514 -380.40514 0.0023884068 0.00041801698 0.0038788709 0.0028683326 -380.40514 0 980000 -380.40514 -380.40514 0.00029042242 0.00028039043 0.0001385158 0.00045236103 -380.40514 0 980100 -380.40514 -380.40514 1.4141194e-10 7.6320266e-09 -9.5733723e-09 2.3655816e-09 -380.40514 0 980200 -380.40514 -380.40514 -8.2293481e-09 -3.2512759e-09 -8.4428214e-09 -1.2993947e-08 -380.40514 0 980238 -380.40514 -380.40514 -1.4088144e-09 -1.3289203e-09 -1.1669552e-09 -1.7305678e-09 -380.40514 0 Loop time of 2.22207 on 1 procs for 920 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 = -380.404017048 -380.405141861 -380.405141861 Force two-norm initial, final = 0.614251 2.49094e-12 Force max component initial, final = 0.510817 1.51045e-12 Final line search alpha, max atom move = 1 1.51045e-12 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9503 | 1.9503 | 1.9503 | 0.0 | 87.77 Neigh | 0.10078 | 0.10078 | 0.10078 | 0.0 | 4.54 Comm | 0.04049 | 0.04049 | 0.04049 | 0.0 | 1.82 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.01 Modify | 0.0010583 | 0.0010583 | 0.0010583 | 0.0 | 0.05 Other | | 0.1292 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5914 ave 5914 max 5914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 980238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980238 -380.25872 -380.25872 122.21471 -56.825087 -204.23726 627.70648 -380.25872 0 980300 -380.26041 -380.26041 2.1259008 -13.028426 32.046744 -12.640616 -380.26041 0 980400 -380.26047 -380.26047 2.4718931 4.3336974 -1.6977704 4.7797524 -380.26047 0 980500 -380.26047 -380.26047 1.7348857 1.6940681 2.4190129 1.0915761 -380.26047 0 980600 -380.26047 -380.26047 0.78833153 0.643594 0.62082597 1.1005746 -380.26047 0 980700 -380.26047 -380.26047 0.021460753 0.056673942 0.016274134 -0.0085658174 -380.26047 0 980800 -380.26047 -380.26047 -0.00056671229 -0.0011959481 -0.0029519048 0.002447716 -380.26047 0 980900 -380.26047 -380.26047 1.1493709e-05 -0.0003206424 0.00076981411 -0.00041469058 -380.26047 0 980958 -380.26047 -380.26047 -3.5970425e-06 0.00010983717 -8.9447465e-05 -3.1180834e-05 -380.26047 0 Loop time of 2.01314 on 1 procs for 720 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.258718699 -380.260469897 -380.260469897 Force two-norm initial, final = 0.593224 1.26982e-07 Force max component initial, final = 0.548011 9.59158e-08 Final line search alpha, max atom move = 1 9.59158e-08 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7109 | 1.7109 | 1.7109 | 0.0 | 84.99 Neigh | 0.12743 | 0.12743 | 0.12743 | 0.0 | 6.33 Comm | 0.060029 | 0.060029 | 0.060029 | 0.0 | 2.98 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.01 Modify | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 0.04 Other | | 0.1137 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 Neighbor list builds = 77 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 : 980958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980958 -380.09485 -380.09485 42.297078 -365.04522 -182.76398 674.70044 -380.09485 0 981000 -380.09762 -380.09762 1.1135211 3.5364966 -7.5441471 7.3482139 -380.09762 0 981100 -380.09771 -380.09771 -0.12123157 1.2538866 -0.93447591 -0.68310544 -380.09771 0 981200 -380.09771 -380.09771 -0.52637863 -2.561716 0.26735314 0.71522696 -380.09771 0 981300 -380.09771 -380.09771 -0.96210776 -1.0364765 -0.84226935 -1.0075774 -380.09771 0 981400 -380.09771 -380.09771 0.013306501 0.031481519 0.0023367965 0.0061011868 -380.09771 0 981500 -380.09771 -380.09771 9.6944604e-05 0.00028632307 6.4301613e-05 -5.9790871e-05 -380.09771 0 981600 -380.09771 -380.09771 2.2135493e-07 7.7799385e-07 4.3392779e-07 -5.4785684e-07 -380.09771 0 981672 -380.09771 -380.09771 -3.7988241e-08 -1.8660264e-09 -7.6139307e-09 -1.0448477e-07 -380.09771 0 Loop time of 1.34462 on 1 procs for 714 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 = -380.094847255 -380.097708504 -380.097708504 Force two-norm initial, final = 0.708223 9.90275e-11 Force max component initial, final = 0.589123 9.12021e-11 Final line search alpha, max atom move = 1 9.12021e-11 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1887 | 1.1887 | 1.1887 | 0.0 | 88.40 Neigh | 0.03434 | 0.03434 | 0.03434 | 0.0 | 2.55 Comm | 0.030558 | 0.030558 | 0.030558 | 0.0 | 2.27 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.0008204 | 0.0008204 | 0.0008204 | 0.0 | 0.06 Other | | 0.09009 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 981672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981672 -379.92154 -379.92154 49.40041 -464.91777 -101.80518 714.92418 -379.92154 0 981700 -379.92529 -379.92529 -54.824486 -94.146274 -75.567475 5.2402913 -379.92529 0 981800 -379.9258 -379.9258 9.7780461 15.102665 -3.4600764 17.69155 -379.9258 0 981900 -379.92582 -379.92582 0.13765127 -0.015082823 0.47144933 -0.043412683 -379.92582 0 982000 -379.92582 -379.92582 0.89554758 0.89738924 1.8449348 -0.055681341 -379.92582 0 982100 -379.92582 -379.92582 0.006019378 0.012070719 -0.0070404049 0.01302782 -379.92582 0 982200 -379.92582 -379.92582 -0.0024287938 -0.0037054804 0.0052168274 -0.0087977283 -379.92582 0 982218 -379.92582 -379.92582 0.0077869511 0.0076952699 0.0059565426 0.0097090406 -379.92582 0 Loop time of 1.09229 on 1 procs for 546 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 = -379.921536131 -379.92581827 -379.92581827 Force two-norm initial, final = 0.776084 1.23832e-05 Force max component initial, final = 0.62434 8.47625e-06 Final line search alpha, max atom move = 1 8.47625e-06 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92423 | 0.92423 | 0.92423 | 0.0 | 84.61 Neigh | 0.075514 | 0.075514 | 0.075514 | 0.0 | 6.91 Comm | 0.026212 | 0.026212 | 0.026212 | 0.0 | 2.40 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00061727 | 0.00061727 | 0.00061727 | 0.0 | 0.06 Other | | 0.06558 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 982218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982218 -379.75038 -379.75038 104.72532 -399.69189 -7.6839269 721.55177 -379.75038 0 982300 -379.75565 -379.75565 14.013291 25.458209 45.904563 -29.322898 -379.75565 0 982400 -379.7558 -379.7558 -9.8356809 -6.2072054 -2.2190915 -21.080746 -379.7558 0 982500 -379.7558 -379.7558 -0.37658072 -0.56249088 -0.59549695 0.028245668 -379.7558 0 982600 -379.7558 -379.7558 1.9586076 1.4056335 1.8411522 2.629037 -379.7558 0 982700 -379.7558 -379.7558 0.49871919 0.74042005 0.27314797 0.48258956 -379.7558 0 982800 -379.7558 -379.7558 -0.00019665533 0.01071126 -0.0037406845 -0.0075605416 -379.7558 0 982900 -379.7558 -379.7558 9.4328563e-05 0.00014146087 0.00029483958 -0.00015331476 -379.7558 0 982925 -379.7558 -379.7558 4.1948647e-06 -3.260976e-05 4.1228051e-05 3.9663032e-06 -379.7558 0 Loop time of 1.36335 on 1 procs for 707 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 = -379.750375052 -379.755799751 -379.755799751 Force two-norm initial, final = 0.753746 5.09886e-08 Force max component initial, final = 0.630284 3.60202e-08 Final line search alpha, max atom move = 1 3.60202e-08 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.147 | 1.147 | 1.147 | 0.0 | 84.13 Neigh | 0.081609 | 0.081609 | 0.081609 | 0.0 | 5.99 Comm | 0.032634 | 0.032634 | 0.032634 | 0.0 | 2.39 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 0.06 Other | | 0.1011 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35903 ave 35903 max 35903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35903 Ave neighs/atom = 309.509 Neighbor list builds = 112 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 : 982925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982925 -379.7738 -379.7738 -33.346859 -29.50327 26.765856 -97.303163 -379.7738 0 983000 -379.77387 -379.77387 3.478859 1.8148988 5.4016002 3.220078 -379.77387 0 983100 -379.77387 -379.77387 0.54981057 -0.56489157 2.0345911 0.17973213 -379.77387 0 983200 -379.77387 -379.77387 -0.49494335 -1.3577229 0.56881858 -0.69592572 -379.77387 0 983300 -379.77387 -379.77387 0.00076852212 0.0035822503 0.094309935 -0.095586619 -379.77387 0 983400 -379.77387 -379.77387 -0.0041958501 -0.039769222 0.096942818 -0.069761147 -379.77387 0 983500 -379.77387 -379.77387 0.00093939437 -0.00083069875 0.0019197988 0.001729083 -379.77387 0 983600 -379.77387 -379.77387 -0.00037390263 -0.0005433398 -0.0002084432 -0.00036992488 -379.77387 0 983700 -379.77387 -379.77387 9.7190489e-08 -4.9591543e-08 3.0540926e-08 3.1062209e-07 -379.77387 0 983800 -379.77387 -379.77387 6.8845532e-10 1.4671719e-09 -4.3500079e-10 1.0331949e-09 -379.77387 0 983821 -379.77387 -379.77387 1.1283409e-09 1.4141018e-09 7.5980834e-11 1.8949402e-09 -379.77387 0 Loop time of 1.56802 on 1 procs for 896 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.773800558 -379.773867055 -379.773867055 Force two-norm initial, final = 0.0945789 2.52607e-12 Force max component initial, final = 0.0850275 1.6559e-12 Final line search alpha, max atom move = 1 1.6559e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4004 | 1.4004 | 1.4004 | 0.0 | 89.31 Neigh | 0.013601 | 0.013601 | 0.013601 | 0.0 | 0.87 Comm | 0.034486 | 0.034486 | 0.034486 | 0.0 | 2.20 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00099039 | 0.00099039 | 0.00099039 | 0.0 | 0.06 Other | | 0.1183 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35907 ave 35907 max 35907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35907 Ave neighs/atom = 309.543 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 : 983821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983821 -379.61102 -379.61102 106.15519 -312.94706 -29.229831 660.64247 -379.61102 0 983900 -379.61596 -379.61596 5.3475653 4.5075758 5.5811303 5.9539898 -379.61596 0 984000 -379.61602 -379.61602 -2.1856927 -2.155167 -1.7023083 -2.6996028 -379.61602 0 984100 -379.61602 -379.61602 -0.46058774 -0.77681436 -0.40783886 -0.19711001 -379.61602 0 984200 -379.61602 -379.61602 0.17297496 -0.63977001 0.39269553 0.76599936 -379.61602 0 984300 -379.61603 -379.61603 0.06822857 -0.36236841 0.038829674 0.52822445 -379.61603 0 984400 -379.61603 -379.61603 0.047593313 0.08797133 -0.011255036 0.066063645 -379.61603 0 984500 -379.61603 -379.61603 0.0039894154 0.0030933062 0.005175512 0.003699428 -379.61603 0 984600 -379.61603 -379.61603 -7.2297929e-05 -0.0001324415 -1.6409769e-05 -6.8042521e-05 -379.61603 0 984700 -379.61603 -379.61603 3.4914517e-07 3.4685039e-07 4.1837599e-07 2.8220913e-07 -379.61603 0 984746 -379.61603 -379.61603 2.4259367e-08 2.4927437e-07 6.6760909e-08 -2.4325718e-07 -379.61603 0 Loop time of 1.76068 on 1 procs for 925 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 = -379.611022419 -379.616025062 -379.616025062 Force two-norm initial, final = 0.673908 3.18326e-10 Force max component initial, final = 0.577266 2.17962e-10 Final line search alpha, max atom move = 1 2.17962e-10 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5525 | 1.5525 | 1.5525 | 0.0 | 88.17 Neigh | 0.063376 | 0.063376 | 0.063376 | 0.0 | 3.60 Comm | 0.037959 | 0.037959 | 0.037959 | 0.0 | 2.16 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.01 Modify | 0.00099349 | 0.00099349 | 0.00099349 | 0.0 | 0.06 Other | | 0.1057 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35903 ave 35903 max 35903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35903 Ave neighs/atom = 309.509 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 : 984746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984746 -379.46975 -379.46975 138.42645 -206.3053 -15.782921 637.36755 -379.46975 0 984800 -379.47455 -379.47455 -36.980139 -26.526081 -18.263019 -66.151318 -379.47455 0 984900 -379.47468 -379.47468 2.1009145 4.2387789 5.3554882 -3.2915235 -379.47468 0 985000 -379.47469 -379.47469 1.7661094 2.3606167 0.80105677 2.1366546 -379.47469 0 985100 -379.47469 -379.47469 0.22152786 0.22699309 0.20266842 0.23492205 -379.47469 0 985200 -379.47469 -379.47469 0.14929214 0.19458684 0.1114319 0.14185769 -379.47469 0 985300 -379.47469 -379.47469 0.00019050025 0.00031199228 0.00023614029 2.3368189e-05 -379.47469 0 985400 -379.47469 -379.47469 8.718143e-07 4.9903932e-07 5.9458586e-06 -3.829455e-06 -379.47469 0 985500 -379.47469 -379.47469 3.6221374e-08 8.089525e-08 4.5266438e-08 -1.7497566e-08 -379.47469 0 985595 -379.47469 -379.47469 -4.0027793e-09 -1.9069991e-12 -7.259156e-09 -4.747275e-09 -379.47469 0 Loop time of 1.47846 on 1 procs for 849 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.469753182 -379.474688932 -379.474688932 Force two-norm initial, final = 0.619891 9.41907e-12 Force max component initial, final = 0.557141 6.34757e-12 Final line search alpha, max atom move = 1 6.34757e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.292 | 1.292 | 1.292 | 0.0 | 87.39 Neigh | 0.05257 | 0.05257 | 0.05257 | 0.0 | 3.56 Comm | 0.035534 | 0.035534 | 0.035534 | 0.0 | 2.40 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00089765 | 0.00089765 | 0.00089765 | 0.0 | 0.06 Other | | 0.09732 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35875 ave 35875 max 35875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35875 Ave neighs/atom = 309.267 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 : 985595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985595 -379.35146 -379.35146 155.73757 -136.77692 -26.745545 630.73516 -379.35146 0 985600 -379.35387 -379.35387 -457.4095 -273.75511 -277.82375 -820.64964 -379.35387 0 985700 -379.35601 -379.35601 -4.1744278 -6.3961873 -5.6749459 -0.45215029 -379.35601 0 985800 -379.35603 -379.35603 -8.2851661 -10.4597 -6.5609122 -7.834886 -379.35603 0 985900 -379.35603 -379.35603 -0.082239119 -0.22026464 0.54425454 -0.57070726 -379.35603 0 986000 -379.35603 -379.35603 -0.050670154 -0.066160688 -0.042627736 -0.043222038 -379.35603 0 986100 -379.35603 -379.35603 0.011796486 -0.0030020601 0.05018498 -0.011793463 -379.35603 0 986200 -379.35603 -379.35603 0.001232864 0.00062050229 0.00097747921 0.0021006105 -379.35603 0 986300 -379.35603 -379.35603 2.1691683e-06 2.3998675e-06 1.7924826e-06 2.315155e-06 -379.35603 0 986400 -379.35603 -379.35603 -2.2615775e-08 3.1050092e-07 -4.6893618e-07 9.058793e-08 -379.35603 0 986500 -379.35603 -379.35603 -1.6885138e-09 7.0864119e-10 -1.1861933e-09 -4.5879895e-09 -379.35603 0 986548 -379.35603 -379.35603 1.9371675e-09 2.5497754e-10 2.3668519e-09 3.1896731e-09 -379.35603 0 Loop time of 1.69272 on 1 procs for 953 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.351457566 -379.356033848 -379.356033848 Force two-norm initial, final = 0.592958 4.102e-12 Force max component initial, final = 0.551594 2.78926e-12 Final line search alpha, max atom move = 1 2.78926e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4612 | 1.4612 | 1.4612 | 0.0 | 86.32 Neigh | 0.077829 | 0.077829 | 0.077829 | 0.0 | 4.60 Comm | 0.040589 | 0.040589 | 0.040589 | 0.0 | 2.40 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.0010033 | 0.0010033 | 0.0010033 | 0.0 | 0.06 Other | | 0.1119 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35855 ave 35855 max 35855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35855 Ave neighs/atom = 309.095 Neighbor list builds = 113 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 986548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986548 -379.25996 -379.25996 126.61518 -161.91491 -68.330995 610.09143 -379.25996 0 986600 -379.26339 -379.26339 -14.372567 -18.364687 7.5837054 -32.33672 -379.26339 0 986700 -379.26356 -379.26356 -4.4972167 -2.6763024 -7.8619085 -2.9534391 -379.26356 0 986800 -379.26357 -379.26357 -2.618389 -2.9519794 -0.88061497 -4.0225726 -379.26357 0 986900 -379.26357 -379.26357 0.66427632 -0.40816238 0.49075478 1.9102366 -379.26357 0 987000 -379.26357 -379.26357 -0.028194057 -0.034963195 -0.035341398 -0.014277577 -379.26357 0 987077 -379.26357 -379.26357 0.0010739541 0.004570326 0.0032421775 -0.0045906413 -379.26357 0 Loop time of 0.998979 on 1 procs for 529 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.259964425 -379.263574174 -379.263574174 Force two-norm initial, final = 0.573807 6.36887e-06 Force max component initial, final = 0.53381 4.01619e-06 Final line search alpha, max atom move = 1 4.01619e-06 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81948 | 0.81948 | 0.81948 | 0.0 | 82.03 Neigh | 0.090144 | 0.090144 | 0.090144 | 0.0 | 9.02 Comm | 0.027071 | 0.027071 | 0.027071 | 0.0 | 2.71 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.06 Other | | 0.0616 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35816 ave 35816 max 35816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35816 Ave neighs/atom = 308.759 Neighbor list builds = 126 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 : 987077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987077 -379.19376 -379.19376 0.56568845 -372.20274 -128.28702 502.18683 -379.19376 0 987100 -379.19528 -379.19528 -130.55868 -173.13384 -12.371374 -206.17081 -379.19528 0 987200 -379.19561 -379.19561 -2.3387142 -6.3020768 5.8811158 -6.5951816 -379.19561 0 987300 -379.19562 -379.19562 3.3506985 4.3262392 1.1487849 4.5770713 -379.19562 0 987400 -379.19562 -379.19562 0.55355349 0.21039075 0.011727504 1.4385422 -379.19562 0 987500 -379.19562 -379.19562 0.0033919679 0.0025113903 -0.012637152 0.020301665 -379.19562 0 987537 -379.19562 -379.19562 -0.00093215454 -0.0024731582 5.5496009e-05 -0.00037880139 -379.19562 0 Loop time of 0.793122 on 1 procs for 460 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.19375628 -379.195618631 -379.195618631 Force two-norm initial, final = 0.565841 4.42949e-06 Force max component initial, final = 0.4396 2.16599e-06 Final line search alpha, max atom move = 1 2.16599e-06 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68193 | 0.68193 | 0.68193 | 0.0 | 85.98 Neigh | 0.041146 | 0.041146 | 0.041146 | 0.0 | 5.19 Comm | 0.019046 | 0.019046 | 0.019046 | 0.0 | 2.40 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.06 Other | | 0.05043 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35806 ave 35806 max 35806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35806 Ave neighs/atom = 308.672 Neighbor list builds = 62 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 987537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987537 -379.14714 -379.14714 -105.41355 -522.18261 -143.41684 349.35881 -379.14714 0 987600 -379.14774 -379.14774 -57.23088 -66.669981 -45.606886 -59.415774 -379.14774 0 987700 -379.14783 -379.14783 -0.25821772 -1.5704486 1.4934813 -0.69768577 -379.14783 0 987800 -379.14783 -379.14783 1.8855692 1.6348264 1.3937269 2.6281544 -379.14783 0 987900 -379.14783 -379.14783 -0.11499291 -0.25365057 -0.16679382 0.075465666 -379.14783 0 988000 -379.14784 -379.14784 0.070940222 -0.070760905 0.38337196 -0.099790386 -379.14784 0 988100 -379.14784 -379.14784 0.25710044 0.24970242 0.31728423 0.20431465 -379.14784 0 988200 -379.14784 -379.14784 0.010852306 0.11794581 -0.033099873 -0.052289017 -379.14784 0 988249 -379.14784 -379.14784 -0.060930361 -0.062552042 -0.11280258 -0.0074364627 -379.14784 0 Loop time of 1.23488 on 1 procs for 712 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.147143076 -379.147835132 -379.147835132 Force two-norm initial, final = 0.566003 0.00012228 Force max component initial, final = 0.457219 9.87748e-05 Final line search alpha, max atom move = 1 9.87748e-05 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0691 | 1.0691 | 1.0691 | 0.0 | 86.58 Neigh | 0.053212 | 0.053212 | 0.053212 | 0.0 | 4.31 Comm | 0.029488 | 0.029488 | 0.029488 | 0.0 | 2.39 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 0.06 Other | | 0.08214 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35826 ave 35826 max 35826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35826 Ave neighs/atom = 308.845 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988249 -379.11985 -379.11985 -87.022868 -369.68572 -106.35299 214.97011 -379.11985 0 988300 -379.12005 -379.12005 26.88956 5.9710524 48.143922 26.553705 -379.12005 0 988400 -379.12009 -379.12009 -2.7010515 -5.1627301 4.0844949 -7.0249194 -379.12009 0 988500 -379.12009 -379.12009 9.016468 8.4593626 5.2020882 13.387953 -379.12009 0 988600 -379.12009 -379.12009 0.18734779 0.21099815 0.079233348 0.27181188 -379.12009 0 988700 -379.12009 -379.12009 0.037278618 0.042113865 0.023482623 0.046239365 -379.12009 0 988800 -379.12009 -379.12009 0.04156261 0.017462061 0.073710216 0.033515554 -379.12009 0 988900 -379.12009 -379.12009 0.004957152 0.02337793 -0.010158957 0.0016524833 -379.12009 0 989000 -379.12009 -379.12009 0.0057380011 0.0039882739 -0.0018644049 0.015090134 -379.12009 0 989100 -379.12009 -379.12009 2.2047289e-06 -1.391456e-05 1.6662877e-05 3.8658694e-06 -379.12009 0 989200 -379.12009 -379.12009 -1.1356878e-07 -1.5492893e-07 -1.1042836e-07 -7.5349038e-08 -379.12009 0 989300 -379.12009 -379.12009 1.2321671e-08 8.7626338e-09 1.1810645e-08 1.6391734e-08 -379.12009 0 989400 -379.12009 -379.12009 -1.3427833e-09 4.1914503e-10 -8.9886386e-10 -3.548631e-09 -379.12009 0 989447 -379.12009 -379.12009 -9.3910699e-10 -7.7225396e-10 -1.2918233e-09 -7.5324369e-10 -379.12009 0 Loop time of 2.14189 on 1 procs for 1198 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.119854105 -379.120092739 -379.120092739 Force two-norm initial, final = 0.386565 2.31105e-12 Force max component initial, final = 0.323716 1.1312e-12 Final line search alpha, max atom move = 1 1.1312e-12 Iterations, force evaluations = 1198 2396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8669 | 1.8669 | 1.8669 | 0.0 | 87.16 Neigh | 0.07822 | 0.07822 | 0.07822 | 0.0 | 3.65 Comm | 0.050802 | 0.050802 | 0.050802 | 0.0 | 2.37 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.01 Modify | 0.0012915 | 0.0012915 | 0.0012915 | 0.0 | 0.06 Other | | 0.1444 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 Neighbor list builds = 106 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 989447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989447 -379.11412 -379.11412 -13.795981 -66.783884 -37.788455 63.184397 -379.11412 0 989500 -379.11416 -379.11416 -1.4154107 -4.4845636 -2.3942053 2.6325367 -379.11416 0 989600 -379.11416 -379.11416 7.7828505 9.8101793 7.6103373 5.9280348 -379.11416 0 989700 -379.11417 -379.11417 -1.0814555 -1.1563648 -3.0082801 0.92027827 -379.11417 0 989800 -379.11417 -379.11417 0.12022639 1.5086548 -3.5106263 2.3626507 -379.11417 0 989900 -379.11417 -379.11417 0.48247403 -0.56802315 1.8791344 0.13631089 -379.11417 0 990000 -379.11417 -379.11417 0.28149681 0.26727918 0.4513817 0.12582955 -379.11417 0 990088 -379.11417 -379.11417 0.0095851943 0.022499133 -0.0046835643 0.010940014 -379.11417 0 Loop time of 1.13174 on 1 procs for 641 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.114119436 -379.114168144 -379.114168144 Force two-norm initial, final = 0.0877354 2.41211e-05 Force max component initial, final = 0.0584803 1.97026e-05 Final line search alpha, max atom move = 1 1.97026e-05 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.005 | 1.005 | 1.005 | 0.0 | 88.80 Neigh | 0.024799 | 0.024799 | 0.024799 | 0.0 | 2.19 Comm | 0.026267 | 0.026267 | 0.026267 | 0.0 | 2.32 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.06 Other | | 0.07485 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 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 : 990088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990088 -379.13055 -379.13055 59.175819 257.75823 38.411143 -118.64192 -379.13055 0 990100 -379.13062 -379.13062 -54.795834 -96.659082 -13.847797 -53.880622 -379.13062 0 990200 -379.13066 -379.13066 3.8191744 -0.38070154 8.3065976 3.5316272 -379.13066 0 990300 -379.13066 -379.13066 -0.39726912 0.29849953 0.26782772 -1.7581346 -379.13066 0 990400 -379.13066 -379.13066 -0.055202047 0.04862145 0.018191774 -0.23241937 -379.13066 0 990500 -379.13066 -379.13066 0.043548693 -0.016723759 0.44077887 -0.29340903 -379.13066 0 990600 -379.13066 -379.13066 0.00088579688 0.0081599822 -0.0089436381 0.0034410466 -379.13066 0 990700 -379.13066 -379.13066 -4.9510695e-05 -8.4537707e-05 -1.5208721e-06 -6.2473506e-05 -379.13066 0 990800 -379.13066 -379.13066 4.6244411e-08 8.8975356e-08 -2.2941844e-07 2.7917632e-07 -379.13066 0 990900 -379.13066 -379.13066 -5.9168273e-09 1.0062029e-08 -2.628452e-09 -2.5184059e-08 -379.13066 0 990948 -379.13066 -379.13066 5.034159e-09 7.9160381e-09 6.7289179e-09 4.5752102e-10 -379.13066 0 Loop time of 1.52828 on 1 procs for 860 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.130552846 -379.130663012 -379.130663012 Force two-norm initial, final = 0.251246 1.11378e-11 Force max component initial, final = 0.225712 6.9309e-12 Final line search alpha, max atom move = 1 6.9309e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3602 | 1.3602 | 1.3602 | 0.0 | 89.00 Neigh | 0.02893 | 0.02893 | 0.02893 | 0.0 | 1.89 Comm | 0.035783 | 0.035783 | 0.035783 | 0.0 | 2.34 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.01 Modify | 0.00096369 | 0.00096369 | 0.00096369 | 0.0 | 0.06 Other | | 0.1022 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 Neighbor list builds = 42 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 990948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990948 -379.16812 -379.16812 86.286249 486.46179 97.298981 -324.90203 -379.16812 0 991000 -379.16857 -379.16857 -41.04428 -77.603469 -65.615104 20.085732 -379.16857 0 991100 -379.16865 -379.16865 1.746432 2.9912889 1.8710324 0.3769746 -379.16865 0 991200 -379.16865 -379.16865 -1.1261668 -1.3656208 -2.4234236 0.41054391 -379.16865 0 991300 -379.16865 -379.16865 0.049252982 0.32183916 -0.42708684 0.25300663 -379.16865 0 991400 -379.16865 -379.16865 -0.0014935096 -0.0050390797 1.0868418e-05 0.0005476825 -379.16865 0 991500 -379.16865 -379.16865 -0.00055901911 -0.00065172232 -0.00086522235 -0.00016011265 -379.16865 0 Loop time of 1.04681 on 1 procs for 552 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.168119356 -379.168651854 -379.168651854 Force two-norm initial, final = 0.520573 1.04447e-06 Force max component initial, final = 0.425985 7.5764e-07 Final line search alpha, max atom move = 1 7.5764e-07 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87912 | 0.87912 | 0.87912 | 0.0 | 83.98 Neigh | 0.075583 | 0.075583 | 0.075583 | 0.0 | 7.22 Comm | 0.025781 | 0.025781 | 0.025781 | 0.0 | 2.46 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 0.05 Other | | 0.06565 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35814 ave 35814 max 35814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35814 Ave neighs/atom = 308.741 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 : 991500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991500 -379.22612 -379.22612 10.660364 477.97096 118.45985 -564.44971 -379.22612 0 991600 -379.22781 -379.22781 9.9236171 16.276894 10.304187 3.1897704 -379.22781 0 991700 -379.22784 -379.22784 2.3271711 5.6874299 -0.078309038 1.3723923 -379.22784 0 991800 -379.22784 -379.22784 -2.2390574 -1.8505332 -3.1413448 -1.7252941 -379.22784 0 991900 -379.22785 -379.22785 -0.03348255 -0.0037352139 -0.1117819 0.015069463 -379.22785 0 992000 -379.22785 -379.22785 -0.0076730749 0.010214323 -0.031142656 -0.0020908918 -379.22785 0 992100 -379.22785 -379.22785 -0.00097791848 0.0022346038 -0.0020374709 -0.0031308884 -379.22785 0 992200 -379.22785 -379.22785 -3.9311158e-05 2.6531759e-05 -8.670376e-05 -5.7761472e-05 -379.22785 0 992300 -379.22785 -379.22785 -1.9004585e-07 -5.4344606e-08 -3.2935356e-07 -1.864394e-07 -379.22785 0 992355 -379.22785 -379.22785 -1.3208971e-08 -1.1508983e-08 -1.5892404e-08 -1.2225527e-08 -379.22785 0 Loop time of 1.56832 on 1 procs for 855 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.226118679 -379.227845197 -379.227845197 Force two-norm initial, final = 0.660015 2.08619e-11 Force max component initial, final = 0.494254 1.39129e-11 Final line search alpha, max atom move = 1 1.39129e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3639 | 1.3639 | 1.3639 | 0.0 | 86.96 Neigh | 0.064699 | 0.064699 | 0.064699 | 0.0 | 4.13 Comm | 0.036545 | 0.036545 | 0.036545 | 0.0 | 2.33 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.00091004 | 0.00091004 | 0.00091004 | 0.0 | 0.06 Other | | 0.1021 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35814 ave 35814 max 35814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35814 Ave neighs/atom = 308.741 Neighbor list builds = 83 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 : 992355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992355 -379.30884 -379.30884 -184.539 194.24585 90.350963 -838.21381 -379.30884 0 992400 -379.31264 -379.31264 27.576026 26.062321 9.7158443 46.949912 -379.31264 0 992500 -379.31316 -379.31316 3.0922198 -7.0877284 12.001416 4.3629723 -379.31316 0 992600 -379.31317 -379.31317 2.2440838 0.033915079 3.824373 2.8739635 -379.31317 0 992700 -379.31317 -379.31317 -0.53472567 -0.047379893 -1.4079093 -0.14888779 -379.31317 0 992772 -379.31317 -379.31317 0.14605322 0.091521676 0.15682502 0.18981296 -379.31317 0 Loop time of 0.768076 on 1 procs for 417 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.308843102 -379.313173742 -379.313173742 Force two-norm initial, final = 0.769059 0.000242533 Force max component initial, final = 0.733814 0.000166204 Final line search alpha, max atom move = 1 0.000166204 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63546 | 0.63546 | 0.63546 | 0.0 | 82.73 Neigh | 0.066176 | 0.066176 | 0.066176 | 0.0 | 8.62 Comm | 0.019498 | 0.019498 | 0.019498 | 0.0 | 2.54 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.06 Other | | 0.04642 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 Neighbor list builds = 95 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 : 992772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992772 -379.42445 -379.42445 -311.58961 20.039127 40.699421 -995.50738 -379.42445 0 992800 -379.42991 -379.42991 189.68649 254.47544 116.84829 197.73573 -379.42991 0 992900 -379.43067 -379.43067 -2.4776243 -11.04571 13.224095 -9.6112582 -379.43067 0 993000 -379.43069 -379.43069 1.42377 3.1048213 -0.25811442 1.4246031 -379.43069 0 993100 -379.43069 -379.43069 -0.1598112 -0.27284374 0.12142238 -0.32801225 -379.43069 0 993200 -379.43069 -379.43069 0.005168304 -0.054997997 0.030484256 0.040018653 -379.43069 0 993300 -379.43069 -379.43069 -0.00035014973 -0.00042470007 -0.00021455448 -0.00041119464 -379.43069 0 993400 -379.43069 -379.43069 -1.4285909e-05 3.6270958e-05 -0.00016222238 8.30937e-05 -379.43069 0 993500 -379.43069 -379.43069 4.3126197e-07 -2.1213608e-06 3.5540385e-06 -1.3889178e-07 -379.43069 0 993588 -379.43069 -379.43069 -5.1859296e-09 -5.7700484e-09 -5.3860669e-09 -4.4016736e-09 -379.43069 0 Loop time of 1.45541 on 1 procs for 816 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.424453609 -379.430694077 -379.430694077 Force two-norm initial, final = 0.891504 9.65675e-12 Force max component initial, final = 0.871084 5.04564e-12 Final line search alpha, max atom move = 1 5.04564e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2569 | 1.2569 | 1.2569 | 0.0 | 86.36 Neigh | 0.07067 | 0.07067 | 0.07067 | 0.0 | 4.86 Comm | 0.035992 | 0.035992 | 0.035992 | 0.0 | 2.47 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.00088644 | 0.00088644 | 0.00088644 | 0.0 | 0.06 Other | | 0.09075 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35883 ave 35883 max 35883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35883 Ave neighs/atom = 309.336 Neighbor list builds = 104 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993588 -379.57202 -379.57202 -303.2984 57.380987 19.547771 -986.82396 -379.57202 0 993600 -379.57665 -379.57665 -43.771842 -30.948026 -32.445283 -67.922217 -379.57665 0 993700 -379.57808 -379.57808 -32.764614 -35.732653 -27.409809 -35.15138 -379.57808 0 993800 -379.5781 -379.5781 2.4647844 -1.6627471 1.5243408 7.5327596 -379.5781 0 993900 -379.5781 -379.5781 -0.6322644 -0.11151953 -0.90672773 -0.87854595 -379.5781 0 994000 -379.5781 -379.5781 -0.13069022 -0.096059817 -0.13944327 -0.15656758 -379.5781 0 994100 -379.5781 -379.5781 -0.0041226657 0.032595438 -0.069422434 0.024458998 -379.5781 0 994200 -379.5781 -379.5781 0.0018944998 0.0034255344 0.0050383838 -0.0027804188 -379.5781 0 994219 -379.5781 -379.5781 -0.00066127228 0.005069597 -0.0064965432 -0.00055687058 -379.5781 0 Loop time of 1.12557 on 1 procs for 631 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.572020899 -379.578103145 -379.578103145 Force two-norm initial, final = 0.89075 7.33429e-06 Force max component initial, final = 0.862985 5.67866e-06 Final line search alpha, max atom move = 1 5.67866e-06 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97677 | 0.97677 | 0.97677 | 0.0 | 86.78 Neigh | 0.053093 | 0.053093 | 0.053093 | 0.0 | 4.72 Comm | 0.0259 | 0.0259 | 0.0259 | 0.0 | 2.30 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.06 Other | | 0.069 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35919 ave 35919 max 35919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35919 Ave neighs/atom = 309.647 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 : 994219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994219 -379.74137 -379.74137 -229.77826 192.5441 21.265176 -903.14405 -379.74137 0 994300 -379.74655 -379.74655 29.479489 34.895468 34.244417 19.298581 -379.74655 0 994400 -379.74662 -379.74662 2.8461891 2.7272789 -2.2726724 8.0839609 -379.74662 0 994500 -379.74662 -379.74662 5.8082247 5.8346262 5.3812487 6.2087993 -379.74662 0 994600 -379.74663 -379.74663 0.6337108 0.69050045 0.45336795 0.757264 -379.74663 0 994700 -379.74663 -379.74663 0.0045288426 0.042242407 -0.12743757 0.098781693 -379.74663 0 994800 -379.74663 -379.74663 0.021538916 -0.010733692 0.037625191 0.037725249 -379.74663 0 994900 -379.74663 -379.74663 0.012318913 0.0084284729 0.012866372 0.015661895 -379.74663 0 995000 -379.74663 -379.74663 5.914111e-05 4.2587785e-05 8.2338571e-05 5.2496973e-05 -379.74663 0 995100 -379.74663 -379.74663 -3.4601206e-08 -7.6197909e-08 1.5038374e-07 -1.7798945e-07 -379.74663 0 995128 -379.74663 -379.74663 -1.2706114e-08 1.0288922e-07 -1.0429421e-07 -3.6713351e-08 -379.74663 0 Loop time of 1.67909 on 1 procs for 909 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 = -379.741374468 -379.746626326 -379.746626326 Force two-norm initial, final = 0.83818 1.44358e-10 Force max component initial, final = 0.789442 9.11408e-11 Final line search alpha, max atom move = 1 9.11408e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4508 | 1.4508 | 1.4508 | 0.0 | 86.40 Neigh | 0.081395 | 0.081395 | 0.081395 | 0.0 | 4.85 Comm | 0.039716 | 0.039716 | 0.039716 | 0.0 | 2.37 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.01 Modify | 0.0010014 | 0.0010014 | 0.0010014 | 0.0 | 0.06 Other | | 0.106 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35923 ave 35923 max 35923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35923 Ave neighs/atom = 309.681 Neighbor list builds = 114 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 : 995128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995128 -379.92063 -379.92063 -150.77333 341.61776 33.71456 -827.65229 -379.92063 0 995200 -379.92508 -379.92508 -2.7956358 27.587778 -2.4910069 -33.483679 -379.92508 0 995300 -379.92513 -379.92513 0.23010646 -1.1201344 2.2547969 -0.44434322 -379.92513 0 995400 -379.92513 -379.92513 0.09068223 0.83553419 0.35826786 -0.92175536 -379.92513 0 995500 -379.92514 -379.92514 -0.78903865 -1.1184026 -1.0654659 -0.18324743 -379.92514 0 995538 -379.92514 -379.92514 -0.040901846 -0.016809829 -0.043577421 -0.062318288 -379.92514 0 Loop time of 0.756628 on 1 procs for 410 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.920630428 -379.925135103 -379.925135103 Force two-norm initial, final = 0.814265 0.000101867 Force max component initial, final = 0.723234 5.44683e-05 Final line search alpha, max atom move = 1 5.44683e-05 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62986 | 0.62986 | 0.62986 | 0.0 | 83.25 Neigh | 0.062291 | 0.062291 | 0.062291 | 0.0 | 8.23 Comm | 0.01878 | 0.01878 | 0.01878 | 0.0 | 2.48 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.05 Other | | 0.04521 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 995538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995538 -380.09854 -380.09854 -112.21452 435.15066 54.501863 -826.29609 -380.09854 0 995600 -380.10247 -380.10247 -1.6818783 17.73289 -10.392545 -12.385979 -380.10247 0 995700 -380.10259 -380.10259 2.768529 0.23612454 4.0467902 4.0226724 -380.10259 0 995800 -380.1026 -380.1026 -0.66806776 -2.9768203 -1.3176125 2.2902295 -380.1026 0 995900 -380.1026 -380.1026 -0.023042714 0.14914684 0.21521644 -0.43349142 -380.1026 0 996000 -380.1026 -380.1026 0.0082364855 0.051118038 -0.082299514 0.055890933 -380.1026 0 996100 -380.1026 -380.1026 0.0014836368 0.0020772359 0.002842635 -0.00046896065 -380.1026 0 996200 -380.1026 -380.1026 0.00020644368 -0.00010985967 0.00063929758 8.9893147e-05 -380.1026 0 996260 -380.1026 -380.1026 2.4860392e-05 2.6406017e-05 2.6274738e-05 2.1900421e-05 -380.1026 0 Loop time of 1.25509 on 1 procs for 722 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.098540392 -380.102597223 -380.102597223 Force two-norm initial, final = 0.844896 4.77397e-08 Force max component initial, final = 0.721917 2.30588e-08 Final line search alpha, max atom move = 1 2.30588e-08 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0931 | 1.0931 | 1.0931 | 0.0 | 87.09 Neigh | 0.05483 | 0.05483 | 0.05483 | 0.0 | 4.37 Comm | 0.029494 | 0.029494 | 0.029494 | 0.0 | 2.35 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.05 Other | | 0.07683 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 996260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996260 -380.26593 -380.26593 -139.0225 393.43233 90.503506 -901.00334 -380.26593 0 996300 -380.26948 -380.26948 20.415159 32.410621 19.512539 9.3223159 -380.26948 0 996400 -380.26965 -380.26965 5.816764 5.8337683 4.9504202 6.6661036 -380.26965 0 996500 -380.26966 -380.26966 0.79397714 1.1249313 0.54980006 0.7072001 -380.26966 0 996600 -380.26966 -380.26966 0.13860768 0.60609624 -0.31942308 0.12914987 -380.26966 0 996700 -380.26966 -380.26966 0.010581826 0.0048228598 0.014353828 0.012568788 -380.26966 0 996800 -380.26966 -380.26966 0.00011326642 0.00031478937 -1.8941415e-05 4.3951299e-05 -380.26966 0 996900 -380.26966 -380.26966 8.5428532e-05 2.1725815e-05 7.5366693e-05 0.00015919309 -380.26966 0 997000 -380.26966 -380.26966 4.1765727e-08 6.2213739e-08 1.5002576e-07 -8.6942322e-08 -380.26966 0 997032 -380.26966 -380.26966 7.1467089e-08 6.7736397e-08 3.5204576e-08 1.1146029e-07 -380.26966 0 Loop time of 1.35211 on 1 procs for 772 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.265934541 -380.269658885 -380.269658885 Force two-norm initial, final = 0.885052 1.25733e-10 Force max component initial, final = 0.787091 9.74034e-11 Final line search alpha, max atom move = 1 9.74034e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1682 | 1.1682 | 1.1682 | 0.0 | 86.40 Neigh | 0.070255 | 0.070255 | 0.070255 | 0.0 | 5.20 Comm | 0.031235 | 0.031235 | 0.031235 | 0.0 | 2.31 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.05 Other | | 0.08145 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35978 ave 35978 max 35978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35978 Ave neighs/atom = 310.155 Neighbor list builds = 102 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 997032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997032 -380.41569 -380.41569 -209.51412 176.62995 110.26376 -915.43606 -380.41569 0 997100 -380.41859 -380.41859 -4.8755727 -21.640934 -6.9874624 14.001678 -380.41859 0 997200 -380.41862 -380.41862 -0.66927514 -1.8048293 -0.43884487 0.2358488 -380.41862 0 997300 -380.41862 -380.41862 0.047883572 -0.4085876 0.59921592 -0.046977605 -380.41862 0 997400 -380.41862 -380.41862 -0.032887692 -0.12035482 0.16180226 -0.14011051 -380.41862 0 997411 -380.41862 -380.41862 0.046318244 -0.049590514 -0.039341969 0.22788722 -380.41862 0 Loop time of 0.662155 on 1 procs for 379 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 = -380.41568861 -380.418621767 -380.418621767 Force two-norm initial, final = 0.83777 0.000229416 Force max component initial, final = 0.799608 0.000199115 Final line search alpha, max atom move = 1 0.000199115 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55768 | 0.55768 | 0.55768 | 0.0 | 84.22 Neigh | 0.048796 | 0.048796 | 0.048796 | 0.0 | 7.37 Comm | 0.016124 | 0.016124 | 0.016124 | 0.0 | 2.44 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.06 Other | | 0.0391 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35998 ave 35998 max 35998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35998 Ave neighs/atom = 310.328 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 : 997411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997411 -380.54099 -380.54099 -266.56598 -110.07691 124.92758 -814.54862 -380.54099 0 997500 -380.54291 -380.54291 7.0214575 0.94093543 -13.924898 34.048335 -380.54291 0 997600 -380.54295 -380.54295 1.7061094 1.8272223 0.78266369 2.5084421 -380.54295 0 997700 -380.54295 -380.54295 -1.3690047 -2.4567525 -0.56331637 -1.0869453 -380.54295 0 997800 -380.54295 -380.54295 0.074761726 0.351306 -0.046991809 -0.080029011 -380.54295 0 997900 -380.54295 -380.54295 0.010655912 0.016713325 -0.0070814961 0.022335907 -380.54295 0 998000 -380.54295 -380.54295 0.0013895187 0.0009369059 -0.0028671438 0.006098794 -380.54295 0 998100 -380.54295 -380.54295 0.018030706 0.016160776 0.011341756 0.026589587 -380.54295 0 998200 -380.54295 -380.54295 -2.913715e-05 -9.1304942e-05 -0.00018735514 0.00019124863 -380.54295 0 998300 -380.54295 -380.54295 -2.0568316e-05 -2.07526e-05 -3.8254672e-05 -2.6976761e-06 -380.54295 0 998400 -380.54295 -380.54295 -1.8376681e-07 -1.6630643e-07 -1.7463413e-07 -2.1035987e-07 -380.54295 0 998500 -380.54295 -380.54295 -3.858463e-09 -1.4182291e-08 5.2331167e-09 -2.6262142e-09 -380.54295 0 998553 -380.54295 -380.54295 -2.9086491e-09 -2.4512032e-09 2.2950047e-09 -8.5697487e-09 -380.54295 0 Loop time of 2.03327 on 1 procs for 1142 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.54099158 -380.542948023 -380.542948023 Force two-norm initial, final = 0.738736 8.94621e-12 Force max component initial, final = 0.711384 7.48586e-12 Final line search alpha, max atom move = 1 7.48586e-12 Iterations, force evaluations = 1142 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7917 | 1.7917 | 1.7917 | 0.0 | 88.12 Neigh | 0.063611 | 0.063611 | 0.063611 | 0.0 | 3.13 Comm | 0.045927 | 0.045927 | 0.045927 | 0.0 | 2.26 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.01 Modify | 0.0012178 | 0.0012178 | 0.0012178 | 0.0 | 0.06 Other | | 0.1306 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36010 ave 36010 max 36010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36010 Ave neighs/atom = 310.431 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 : 998553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998553 -380.63774 -380.63774 -320.49425 -412.07348 125.14387 -674.55316 -380.63774 0 998600 -380.63888 -380.63888 21.130917 25.021026 53.03735 -14.665626 -380.63888 0 998700 -380.63899 -380.63899 24.328235 25.191817 20.952715 26.840173 -380.63899 0 998800 -380.63901 -380.63901 0.54575428 0.81855126 0.72975549 0.088956083 -380.63901 0 998900 -380.63901 -380.63901 1.5881178 2.2151337 1.2893826 1.2598372 -380.63901 0 999000 -380.63901 -380.63901 -0.011689612 -0.011744475 -0.012186036 -0.011138324 -380.63901 0 999100 -380.63901 -380.63901 1.0282613e-05 8.427895e-08 3.6567582e-05 -5.8040227e-06 -380.63901 0 999200 -380.63901 -380.63901 4.9139934e-06 -4.5027748e-06 3.5647404e-05 -1.6402649e-05 -380.63901 0 999253 -380.63901 -380.63901 1.4855919e-06 1.1079601e-09 1.3996866e-06 3.0559812e-06 -380.63901 0 Loop time of 1.38015 on 1 procs for 700 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.63774076 -380.63900636 -380.63900636 Force two-norm initial, final = 0.706668 2.96108e-09 Force max component initial, final = 0.589016 2.66863e-09 Final line search alpha, max atom move = 1 2.66863e-09 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0967 | 1.0967 | 1.0967 | 0.0 | 79.46 Neigh | 0.16553 | 0.16553 | 0.16553 | 0.0 | 11.99 Comm | 0.036608 | 0.036608 | 0.036608 | 0.0 | 2.65 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.01 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.05 Other | | 0.08042 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36066 ave 36066 max 36066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36066 Ave neighs/atom = 310.914 Neighbor list builds = 230 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999253 -380.70552 -380.70552 -313.21774 -606.99879 164.58991 -497.24435 -380.70552 0 999300 -380.7062 -380.7062 -2.450972 -11.304011 2.6388073 1.3122882 -380.7062 0 999400 -380.70625 -380.70625 0.43831363 -0.67235296 1.1037463 0.88354756 -380.70625 0 999500 -380.70625 -380.70625 -0.9201756 -1.0121929 -1.2688913 -0.47944259 -380.70625 0 999600 -380.70625 -380.70625 0.17689275 0.38674589 0.73259669 -0.58866433 -380.70625 0 999700 -380.70625 -380.70625 -0.6005144 -0.73190459 -0.64956541 -0.4200732 -380.70625 0 999800 -380.70625 -380.70625 -0.00479174 -0.0042478017 -0.010349492 0.00022207326 -380.70625 0 999900 -380.70625 -380.70625 -0.00023450555 -0.00023143749 -0.00015757468 -0.00031450448 -380.70625 0 1000000 -380.70625 -380.70625 5.5008781e-07 -2.7286047e-05 -2.6411702e-05 5.5348013e-05 -380.70625 0 1000100 -380.70625 -380.70625 2.3620599e-09 3.6516102e-09 4.1966881e-09 -7.6211844e-10 -380.70625 0 1000140 -380.70625 -380.70625 -2.5615705e-10 9.9497438e-10 8.5299134e-10 -2.6164369e-09 -380.70625 0 Loop time of 1.5793 on 1 procs for 887 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.705523883 -380.706253545 -380.706253545 Force two-norm initial, final = 0.703649 2.79011e-12 Force max component initial, final = 0.529913 2.28408e-12 Final line search alpha, max atom move = 1 2.28408e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3972 | 1.3972 | 1.3972 | 0.0 | 88.47 Neigh | 0.043159 | 0.043159 | 0.043159 | 0.0 | 2.73 Comm | 0.035715 | 0.035715 | 0.035715 | 0.0 | 2.26 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.01 Modify | 0.00094628 | 0.00094628 | 0.00094628 | 0.0 | 0.06 Other | | 0.1021 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 1000140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000140 -380.74531 -380.74531 -242.88334 -667.34743 241.45446 -302.75704 -380.74531 0 1000200 -380.74568 -380.74568 1.2711386 1.0869786 -1.5486208 4.2750581 -380.74568 0 1000300 -380.74569 -380.74569 -3.0258767 -2.9984513 -3.9835436 -2.0956353 -380.74569 0 1000400 -380.74569 -380.74569 0.039481719 -1.1203991 0.27733998 0.96150432 -380.74569 0 1000500 -380.74569 -380.74569 -0.5552169 -0.61611393 -3.4693559 2.4198192 -380.74569 0 1000600 -380.74569 -380.74569 -0.057870636 -0.018637317 -0.046163561 -0.10881103 -380.74569 0 1000700 -380.74569 -380.74569 -0.042094672 0.0044288944 -0.078956051 -0.05175686 -380.74569 0 1000800 -380.74569 -380.74569 -0.0015661104 -0.0041269368 0.0010751586 -0.0016465529 -380.74569 0 1000900 -380.74569 -380.74569 -4.2934837e-05 -0.00013927905 0.00059471096 -0.00058423642 -380.74569 0 1001000 -380.74569 -380.74569 -4.390371e-09 3.1901136e-06 -2.8687919e-06 -3.3449277e-07 -380.74569 0 1001100 -380.74569 -380.74569 1.4599269e-09 -5.7500141e-09 -2.3571e-09 1.2486895e-08 -380.74569 0 1001200 -380.74569 -380.74569 -3.6978992e-10 6.7260869e-09 -2.439693e-09 -5.3957636e-09 -380.74569 0 1001215 -380.74569 -380.74569 4.8932391e-09 1.068623e-08 -4.235978e-09 8.2294654e-09 -380.74569 0 Loop time of 1.8913 on 1 procs for 1075 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.745309765 -380.745691284 -380.745691284 Force two-norm initial, final = 0.674768 1.24184e-11 Force max component initial, final = 0.582472 9.32921e-12 Final line search alpha, max atom move = 1 9.32921e-12 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6989 | 1.6989 | 1.6989 | 0.0 | 89.83 Neigh | 0.023517 | 0.023517 | 0.023517 | 0.0 | 1.24 Comm | 0.041803 | 0.041803 | 0.041803 | 0.0 | 2.21 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.01 Modify | 0.0011413 | 0.0011413 | 0.0011413 | 0.0 | 0.06 Other | | 0.1257 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 1001215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001215 -380.75869 -380.75869 -109.06896 -563.43712 335.45071 -99.220471 -380.75869 0 1001300 -380.75888 -380.75888 -3.4899724 -1.6100862 -4.93753 -3.9223009 -380.75888 0 1001400 -380.75888 -380.75888 -4.8150104 -8.6407627 -0.18568019 -5.6185883 -380.75888 0 1001500 -380.75888 -380.75888 -0.014224294 -0.10367532 -0.26370056 0.32470299 -380.75888 0 1001600 -380.75888 -380.75888 -0.012453752 -0.00095387761 -0.019024628 -0.017382749 -380.75888 0 1001700 -380.75888 -380.75888 -0.00063595069 -0.0030201121 0.0010682996 4.3960507e-05 -380.75888 0 1001800 -380.75888 -380.75888 -0.00011362054 -1.4408795e-05 -0.0001923247 -0.00013412812 -380.75888 0 1001900 -380.75888 -380.75888 -1.0602367e-06 -3.216427e-06 -4.7303333e-06 4.7660502e-06 -380.75888 0 1002000 -380.75888 -380.75888 1.9557554e-07 1.2736305e-07 1.8211588e-07 2.772477e-07 -380.75888 0 1002021 -380.75888 -380.75888 -3.8794472e-08 1.2544374e-08 -1.0294359e-07 -2.5984202e-08 -380.75888 0 Loop time of 1.42995 on 1 procs for 806 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 = -380.758692786 -380.758879008 -380.758879008 Force two-norm initial, final = 0.579031 9.56137e-11 Force max component initial, final = 0.491692 8.97996e-11 Final line search alpha, max atom move = 1 8.97996e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2909 | 1.2909 | 1.2909 | 0.0 | 90.28 Neigh | 0.011061 | 0.011061 | 0.011061 | 0.0 | 0.77 Comm | 0.031523 | 0.031523 | 0.031523 | 0.0 | 2.20 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.01 Modify | 0.00083351 | 0.00083351 | 0.00083351 | 0.0 | 0.06 Other | | 0.0954 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 1002021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002021 -380.74689 -380.74689 61.391286 -337.01648 427.87953 93.310816 -380.74689 0 1002100 -380.74702 -380.74702 -2.4001804 0.61319378 -2.0097761 -5.8039588 -380.74702 0 1002200 -380.74702 -380.74702 0.94178174 1.2370302 1.0752582 0.51305683 -380.74702 0 1002300 -380.74702 -380.74702 0.35088536 0.36873108 0.32894826 0.35497675 -380.74702 0 1002400 -380.74702 -380.74702 -0.0054458522 -0.0013007612 -0.0096160233 -0.0054207721 -380.74702 0 1002500 -380.74702 -380.74702 -0.00021310006 -0.00019733753 -0.00020157989 -0.00024038277 -380.74702 0 1002600 -380.74702 -380.74702 -4.6581213e-06 -1.0403416e-05 -1.5522944e-07 -3.4157184e-06 -380.74702 0 1002700 -380.74702 -380.74702 -5.4764149e-08 -1.0729074e-08 -1.8966583e-07 3.6102459e-08 -380.74702 0 1002800 -380.74702 -380.74702 -1.7514e-08 -1.9904157e-08 -1.3213315e-09 -3.1316513e-08 -380.74702 0 1002867 -380.74702 -380.74702 -3.8148941e-09 -3.8924233e-09 -3.9238543e-09 -3.6284047e-09 -380.74702 0 Loop time of 1.50384 on 1 procs for 846 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.746889655 -380.74702454 -380.74702454 Force two-norm initial, final = 0.482449 6.11145e-12 Force max component initial, final = 0.373367 3.42306e-12 Final line search alpha, max atom move = 1 3.42306e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3591 | 1.3591 | 1.3591 | 0.0 | 90.37 Neigh | 0.0095713 | 0.0095713 | 0.0095713 | 0.0 | 0.64 Comm | 0.032934 | 0.032934 | 0.032934 | 0.0 | 2.19 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00093102 | 0.00093102 | 0.00093102 | 0.0 | 0.06 Other | | 0.1012 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 1002867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002867 -380.71168 -380.71168 223.7692 -89.01172 495.55238 264.76696 -380.71168 0 1002900 -380.71189 -380.71189 -7.5283836 -27.719305 -9.0399983 14.174152 -380.71189 0 1003000 -380.71191 -380.71191 3.0540922 3.1836832 3.7290849 2.2495084 -380.71191 0 1003100 -380.71191 -380.71191 1.4691452 3.1385837 2.0778983 -0.80904642 -380.71191 0 1003200 -380.71191 -380.71191 -0.73163973 0.28392548 -0.74809816 -1.7307465 -380.71191 0 1003300 -380.71191 -380.71191 -0.032375366 -0.11624851 -0.00062531423 0.019747727 -380.71191 0 1003400 -380.71191 -380.71191 -0.082186362 -0.012549768 -0.12597177 -0.10803755 -380.71191 0 1003500 -380.71191 -380.71191 -0.14443439 -0.09299993 -0.21687465 -0.12342858 -380.71191 0 1003600 -380.71191 -380.71191 0.0021610588 -0.022318787 0.0117941 0.017007863 -380.71191 0 1003700 -380.71191 -380.71191 -0.0046801684 -0.0061091829 -0.0035309316 -0.0044003907 -380.71191 0 1003733 -380.71191 -380.71191 -0.00055513172 0.00058363673 -0.00066650849 -0.0015825234 -380.71191 0 Loop time of 1.46428 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 = -380.711682353 -380.711913139 -380.711913139 Force two-norm initial, final = 0.497734 1.66376e-06 Force max component initial, final = 0.432437 1.38108e-06 Final line search alpha, max atom move = 1 1.38108e-06 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3195 | 1.3195 | 1.3195 | 0.0 | 90.11 Neigh | 0.017136 | 0.017136 | 0.017136 | 0.0 | 1.17 Comm | 0.031829 | 0.031829 | 0.031829 | 0.0 | 2.17 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00090313 | 0.00090313 | 0.00090313 | 0.0 | 0.06 Other | | 0.09473 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 1003733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003733 -380.65759 -380.65759 348.55168 91.700823 518.95052 435.00369 -380.65759 0 1003800 -380.65812 -380.65812 -10.222434 -5.4217247 0.77309245 -26.018671 -380.65812 0 1003900 -380.65815 -380.65815 -7.4464487 -13.746553 -4.385715 -4.2070779 -380.65815 0 1004000 -380.65815 -380.65815 -1.7258708 -1.0854953 -2.0073103 -2.0848067 -380.65815 0 1004100 -380.65816 -380.65816 -0.014890035 -0.033412516 -0.0019666369 -0.0092909507 -380.65816 0 1004200 -380.65816 -380.65816 -0.00022674785 0.000172166 -0.0026412786 0.0017888691 -380.65816 0 1004300 -380.65816 -380.65816 -2.0367168e-06 3.8323069e-08 6.6893224e-06 -1.2837796e-05 -380.65816 0 1004386 -380.65816 -380.65816 -7.9646583e-09 3.8422874e-08 4.8295619e-09 -6.714641e-08 -380.65816 0 Loop time of 1.1985 on 1 procs for 653 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.657593651 -380.658155026 -380.658155026 Force two-norm initial, final = 0.600461 9.58794e-11 Force max component initial, final = 0.452925 5.861e-11 Final line search alpha, max atom move = 1 5.861e-11 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0198 | 1.0198 | 1.0198 | 0.0 | 85.09 Neigh | 0.074553 | 0.074553 | 0.074553 | 0.0 | 6.22 Comm | 0.028716 | 0.028716 | 0.028716 | 0.0 | 2.40 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00067234 | 0.00067234 | 0.00067234 | 0.0 | 0.06 Other | | 0.07462 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 104 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1004386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004386 -380.59328 -380.59328 382.71981 87.817298 481.09929 579.24286 -380.59328 0 1004400 -380.5942 -380.5942 -91.683834 -124.29857 -91.925231 -58.827703 -380.5942 0 1004500 -380.59444 -380.59444 -2.8771737 -2.1225448 -2.5662319 -3.9427445 -380.59444 0 1004600 -380.59445 -380.59445 1.4602441 1.4842466 2.1390448 0.75744078 -380.59445 0 1004700 -380.59445 -380.59445 0.207676 -0.66989573 0.7115379 0.58138583 -380.59445 0 1004800 -380.59445 -380.59445 0.058593371 -0.037714581 -0.077514757 0.29100945 -380.59445 0 1004900 -380.59445 -380.59445 0.20426015 0.17196481 0.22624917 0.21456647 -380.59445 0 1005000 -380.59445 -380.59445 -0.025217416 -0.049308775 -0.09024805 0.063904577 -380.59445 0 1005100 -380.59445 -380.59445 0.00337695 -0.070267526 0.060335333 0.020063043 -380.59445 0 1005200 -380.59445 -380.59445 9.1212013e-05 -0.00014117673 0.00024905541 0.00016575736 -380.59445 0 1005268 -380.59445 -380.59445 1.0243355e-06 -2.7248696e-06 1.6404851e-05 -1.0606975e-05 -380.59445 0 Loop time of 1.61502 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 = -380.593284294 -380.59444666 -380.59444666 Force two-norm initial, final = 0.670324 1.78268e-08 Force max component initial, final = 0.505668 1.43229e-08 Final line search alpha, max atom move = 1 1.43229e-08 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4213 | 1.4213 | 1.4213 | 0.0 | 88.00 Neigh | 0.051346 | 0.051346 | 0.051346 | 0.0 | 3.18 Comm | 0.036763 | 0.036763 | 0.036763 | 0.0 | 2.28 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.02 Modify | 0.00093913 | 0.00093913 | 0.00093913 | 0.0 | 0.06 Other | | 0.1044 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36050 ave 36050 max 36050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36050 Ave neighs/atom = 310.776 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 : 1005268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005268 -380.52741 -380.52741 241.4435 -225.38924 380.86043 568.8593 -380.52741 0 1005300 -380.52856 -380.52856 -4.6403149 -13.986118 -12.037472 12.102645 -380.52856 0 1005400 -380.52866 -380.52866 -5.0416044 -5.971366 -7.1727663 -1.980681 -380.52866 0 1005500 -380.52866 -380.52866 0.23964278 2.0543177 -1.0416827 -0.29370665 -380.52866 0 1005600 -380.52866 -380.52866 -0.048200231 0.020892608 -0.14863378 -0.016859521 -380.52866 0 1005700 -380.52866 -380.52866 -0.00069640191 -0.00074154436 0.0020336304 -0.0033812917 -380.52866 0 1005800 -380.52866 -380.52866 4.9286209e-05 4.2603121e-05 5.5226598e-05 5.0028907e-05 -380.52866 0 1005900 -380.52866 -380.52866 -3.8207259e-08 -1.59672e-08 -5.2224337e-08 -4.6430239e-08 -380.52866 0 1006000 -380.52866 -380.52866 -2.4440809e-09 -5.1887469e-09 -4.4801079e-09 2.3366121e-09 -380.52866 0 1006011 -380.52866 -380.52866 -1.1619331e-09 -4.1888817e-09 -5.2968168e-09 5.9998991e-09 -380.52866 0 Loop time of 1.37186 on 1 procs for 743 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.527407757 -380.528662265 -380.528662265 Force two-norm initial, final = 0.638533 9.04496e-12 Force max component initial, final = 0.496739 5.23877e-12 Final line search alpha, max atom move = 1 5.23877e-12 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1631 | 1.1631 | 1.1631 | 0.0 | 84.78 Neigh | 0.088796 | 0.088796 | 0.088796 | 0.0 | 6.47 Comm | 0.033006 | 0.033006 | 0.033006 | 0.0 | 2.41 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.06 Other | | 0.08597 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36034 ave 36034 max 36034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36034 Ave neighs/atom = 310.638 Neighbor list builds = 124 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1006011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006011 -380.46475 -380.46475 77.372079 -504.22321 273.33972 462.99972 -380.46475 0 1006100 -380.46566 -380.46566 -0.0018642049 -3.7438024 -2.7556933 6.493903 -380.46566 0 1006200 -380.46566 -380.46566 -0.12245188 0.033842842 -0.18038697 -0.22081151 -380.46566 0 1006300 -380.46566 -380.46566 -0.0266521 -0.073108552 -0.0015412873 -0.0053064624 -380.46566 0 1006400 -380.46566 -380.46566 -0.00016996078 -0.0014143644 0.0013056226 -0.00040114057 -380.46566 0 1006500 -380.46566 -380.46566 2.9415595e-08 2.350929e-07 2.5555907e-07 -4.0240518e-07 -380.46566 0 1006600 -380.46566 -380.46566 2.8395066e-08 2.0292414e-08 4.8857712e-08 1.6035073e-08 -380.46566 0 1006622 -380.46566 -380.46566 1.1464837e-09 1.2667295e-08 1.060836e-09 -1.028868e-08 -380.46566 0 Loop time of 1.11378 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 = -380.464745138 -380.465659883 -380.465659883 Force two-norm initial, final = 0.649297 1.53093e-11 Force max component initial, final = 0.440379 1.10682e-11 Final line search alpha, max atom move = 1 1.10682e-11 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97866 | 0.97866 | 0.97866 | 0.0 | 87.87 Neigh | 0.036031 | 0.036031 | 0.036031 | 0.0 | 3.24 Comm | 0.025557 | 0.025557 | 0.025557 | 0.0 | 2.29 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.06 Other | | 0.07275 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36002 ave 36002 max 36002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36002 Ave neighs/atom = 310.362 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 : 1006622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006622 -380.41287 -380.41287 21.797956 -470.50739 178.84064 357.06061 -380.41287 0 1006700 -380.41343 -380.41343 2.1106295 3.4988714 1.1650974 1.6679197 -380.41343 0 1006800 -380.41343 -380.41343 0.0095853599 -0.0044179852 0.01470708 0.018466985 -380.41343 0 1006900 -380.41343 -380.41343 0.01063206 0.013556054 0.0081412156 0.01019891 -380.41343 0 1007000 -380.41343 -380.41343 -7.7570789e-06 -0.0037748813 0.0055998341 -0.001848224 -380.41343 0 1007048 -380.41343 -380.41343 -0.00058850402 -0.00055042967 -0.00064200906 -0.00057307332 -380.41343 0 Loop time of 0.75233 on 1 procs for 426 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.41287133 -380.413433429 -380.413433429 Force two-norm initial, final = 0.542593 8.93217e-07 Force max component initial, final = 0.410967 5.60729e-07 Final line search alpha, max atom move = 1 5.60729e-07 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65419 | 0.65419 | 0.65419 | 0.0 | 86.96 Neigh | 0.032226 | 0.032226 | 0.032226 | 0.0 | 4.28 Comm | 0.01762 | 0.01762 | 0.01762 | 0.0 | 2.34 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.06 Other | | 0.04778 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 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 : 1007048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007048 -380.38114 -380.38114 9.1262599 -275.14946 79.704117 222.82412 -380.38114 0 1007100 -380.38134 -380.38134 8.1557075 7.3351757 9.3506509 7.781296 -380.38134 0 1007200 -380.38135 -380.38135 0.0073094465 0.4136126 1.9715648 -2.3632491 -380.38135 0 1007300 -380.38135 -380.38135 2.5077712 4.2420545 1.9153638 1.3658954 -380.38135 0 1007400 -380.38135 -380.38135 -0.014266662 0.091224041 0.10797327 -0.2419973 -380.38135 0 1007453 -380.38135 -380.38135 0.0098817447 0.020431425 -0.0028880087 0.012101817 -380.38135 0 Loop time of 0.721789 on 1 procs for 405 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 = -380.381141131 -380.381351452 -380.381351452 Force two-norm initial, final = 0.318988 2.42101e-05 Force max component initial, final = 0.240342 1.78503e-05 Final line search alpha, max atom move = 1 1.78503e-05 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6309 | 0.6309 | 0.6309 | 0.0 | 87.41 Neigh | 0.02748 | 0.02748 | 0.02748 | 0.0 | 3.81 Comm | 0.016672 | 0.016672 | 0.016672 | 0.0 | 2.31 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.06 Other | | 0.04623 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 1007453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007453 -380.37518 -380.37518 -9.4073153 -39.239268 -28.990003 40.007325 -380.37518 0 1007500 -380.37521 -380.37521 0.58759659 -2.0508499 1.714211 2.0994287 -380.37521 0 1007600 -380.37521 -380.37521 -1.0618644 -1.9045387 0.48084169 -1.7618962 -380.37521 0 1007700 -380.37521 -380.37521 -0.15228202 0.097188534 -0.28943322 -0.26460137 -380.37521 0 1007800 -380.37521 -380.37521 -0.043657053 -0.081373758 -0.027259966 -0.022337436 -380.37521 0 1007900 -380.37521 -380.37521 0.017962754 0.01438569 0.036512657 0.0029899158 -380.37521 0 1008000 -380.37521 -380.37521 0.0018108645 0.0063341185 -0.0021973239 0.0012957989 -380.37521 0 1008100 -380.37521 -380.37521 0.00029828287 0.00025158938 0.00018117984 0.00046207938 -380.37521 0 1008200 -380.37521 -380.37521 5.4041446e-08 4.8838537e-06 3.7570689e-06 -8.4787982e-06 -380.37521 0 1008229 -380.37521 -380.37521 -2.3648136e-08 -1.2682559e-07 2.8534121e-08 2.7347058e-08 -380.37521 0 Loop time of 1.35678 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 = -380.375179872 -380.375210833 -380.375210833 Force two-norm initial, final = 0.0569397 1.22532e-10 Force max component initial, final = 0.0349473 1.10787e-10 Final line search alpha, max atom move = 1 1.10787e-10 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2218 | 1.2218 | 1.2218 | 0.0 | 90.05 Neigh | 0.012635 | 0.012635 | 0.012635 | 0.0 | 0.93 Comm | 0.030172 | 0.030172 | 0.030172 | 0.0 | 2.22 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00086546 | 0.00086546 | 0.00086546 | 0.0 | 0.06 Other | | 0.09111 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 1008229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008229 -380.39499 -380.39499 -45.02767 187.07952 -141.20107 -180.96146 -380.39499 0 1008300 -380.39519 -380.39519 -7.8290977 -5.0364881 -11.243421 -7.207384 -380.39519 0 1008400 -380.3952 -380.3952 1.0974159 3.5284523 -0.36645908 0.13025454 -380.3952 0 1008500 -380.3952 -380.3952 0.089478684 0.088924495 0.044312703 0.13519885 -380.3952 0 1008600 -380.3952 -380.3952 -0.17066739 -0.068399579 -0.16862791 -0.27497469 -380.3952 0 1008700 -380.3952 -380.3952 -0.010232659 -0.014394564 -0.012125925 -0.0041774887 -380.3952 0 1008800 -380.3952 -380.3952 -0.0030540308 -0.0034478513 -0.0042089736 -0.0015052674 -380.3952 0 1008900 -380.3952 -380.3952 -0.0020422895 -0.0040765432 -0.002488004 0.00043767857 -380.3952 0 1009000 -380.3952 -380.3952 -3.2224557e-06 -3.1922164e-06 -3.2709907e-06 -3.2041601e-06 -380.3952 0 1009100 -380.3952 -380.3952 8.6627481e-09 2.0817985e-08 -7.4817151e-10 5.9184313e-09 -380.3952 0 1009200 -380.3952 -380.3952 1.4781123e-09 4.4028272e-09 -3.4813199e-09 3.5128295e-09 -380.3952 0 1009275 -380.3952 -380.3952 -1.2499105e-09 -1.9269797e-09 8.519703e-10 -2.6747222e-09 -380.3952 0 Loop time of 1.79487 on 1 procs for 1046 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.39499227 -380.395202631 -380.395202631 Force two-norm initial, final = 0.26206 3.3176e-12 Force max component initial, final = 0.163417 2.33655e-12 Final line search alpha, max atom move = 1 2.33655e-12 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5991 | 1.5991 | 1.5991 | 0.0 | 89.09 Neigh | 0.03568 | 0.03568 | 0.03568 | 0.0 | 1.99 Comm | 0.040667 | 0.040667 | 0.040667 | 0.0 | 2.27 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.001061 | 0.001061 | 0.001061 | 0.0 | 0.06 Other | | 0.1182 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1009275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009275 -380.43561 -380.43561 -100.74556 350.10352 -249.97664 -402.36356 -380.43561 0 1009300 -380.43619 -380.43619 14.892372 -56.189636 115.08535 -14.218597 -380.43619 0 1009400 -380.43631 -380.43631 0.15532513 0.59118014 0.33839331 -0.46359807 -380.43631 0 1009500 -380.43631 -380.43631 0.20696635 0.02551081 0.20550689 0.38988133 -380.43631 0 1009600 -380.43631 -380.43631 0.0084519636 0.0080961101 -0.0025925262 0.019852307 -380.43631 0 1009700 -380.43631 -380.43631 8.7627338e-05 0.00027268721 0.00035841025 -0.00036821545 -380.43631 0 1009800 -380.43631 -380.43631 2.5381951e-07 9.1513022e-06 -3.7608344e-06 -4.6290093e-06 -380.43631 0 1009822 -380.43631 -380.43631 -6.7536419e-05 -6.3993577e-05 -4.7983014e-05 -9.0632665e-05 -380.43631 0 Loop time of 0.992689 on 1 procs for 547 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.435612696 -380.436309217 -380.436309217 Force two-norm initial, final = 0.5199 1.0584e-07 Force max component initial, final = 0.351453 7.91751e-08 Final line search alpha, max atom move = 1 7.91751e-08 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87727 | 0.87727 | 0.87727 | 0.0 | 88.37 Neigh | 0.02517 | 0.02517 | 0.02517 | 0.0 | 2.54 Comm | 0.022805 | 0.022805 | 0.022805 | 0.0 | 2.30 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.01 Modify | 0.00060987 | 0.00060987 | 0.00060987 | 0.0 | 0.06 Other | | 0.06669 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 1009822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009822 -380.48986 -380.48986 -218.48031 304.36687 -360.49627 -599.31152 -380.48986 0 1009900 -380.49113 -380.49113 5.4398529 -16.611666 -24.50194 57.433164 -380.49113 0 1010000 -380.49115 -380.49115 -0.15514533 -0.6381755 0.20285758 -0.030118079 -380.49115 0 1010100 -380.49116 -380.49116 0.1079027 0.26929516 -0.24548257 0.29989552 -380.49116 0 1010200 -380.49116 -380.49116 -0.057687493 -0.5721483 0.77142939 -0.37234357 -380.49116 0 1010300 -380.49116 -380.49116 -0.00021232265 -0.00087808625 -0.00037712539 0.0006182437 -380.49116 0 1010400 -380.49116 -380.49116 -8.3498099e-06 -5.4227737e-06 -1.6523673e-05 -3.1029827e-06 -380.49116 0 1010500 -380.49116 -380.49116 -2.1242366e-06 -2.8597047e-06 -3.5694879e-06 5.64829e-08 -380.49116 0 1010566 -380.49116 -380.49116 1.07277e-08 2.0252697e-07 -2.5332085e-07 8.2976978e-08 -380.49116 0 Loop time of 1.29204 on 1 procs for 744 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.48986016 -380.491155456 -380.491155456 Force two-norm initial, final = 0.674538 2.97324e-10 Force max component initial, final = 0.523429 2.21238e-10 Final line search alpha, max atom move = 1 2.21238e-10 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1204 | 1.1204 | 1.1204 | 0.0 | 86.72 Neigh | 0.056888 | 0.056888 | 0.056888 | 0.0 | 4.40 Comm | 0.030652 | 0.030652 | 0.030652 | 0.0 | 2.37 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.06 Other | | 0.08311 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 1010566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010566 -380.55231 -380.55231 -393.96025 26.532436 -480.91519 -727.49798 -380.55231 0 1010600 -380.55379 -380.55379 -82.608356 -42.821187 -49.378429 -155.62545 -380.55379 0 1010700 -380.55396 -380.55396 -0.90063641 -2.9338758 -10.47792 10.709887 -380.55396 0 1010800 -380.55397 -380.55397 0.17735179 0.11210115 -0.48771015 0.90766439 -380.55397 0 1010900 -380.55397 -380.55397 0.037522456 0.59773061 -0.49357027 0.0084070296 -380.55397 0 1011000 -380.55397 -380.55397 0.099193048 0.0064842388 0.28985303 0.0012418767 -380.55397 0 1011100 -380.55397 -380.55397 0.01475809 -0.015943781 0.056303825 0.0039142253 -380.55397 0 1011200 -380.55397 -380.55397 -0.035096668 0.0065869377 -0.08135482 -0.030522122 -380.55397 0 1011300 -380.55397 -380.55397 0.0025631749 0.00357031 0.0035158958 0.00060331879 -380.55397 0 1011400 -380.55397 -380.55397 8.8231352e-05 0.00024814305 -0.00033797323 0.00035452423 -380.55397 0 1011500 -380.55397 -380.55397 6.0072735e-08 5.8024125e-07 7.9148936e-07 -1.1915124e-06 -380.55397 0 1011600 -380.55397 -380.55397 2.0493909e-08 5.2706713e-09 5.776238e-08 -1.5513232e-09 -380.55397 0 1011622 -380.55397 -380.55397 2.7447478e-08 2.9290911e-08 7.7096958e-09 4.5341826e-08 -380.55397 0 Loop time of 1.84263 on 1 procs for 1056 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.552306235 -380.553969359 -380.553969359 Force two-norm initial, final = 0.772633 4.7886e-11 Force max component initial, final = 0.635273 3.95938e-11 Final line search alpha, max atom move = 1 3.95938e-11 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.614 | 1.614 | 1.614 | 0.0 | 87.59 Neigh | 0.063466 | 0.063466 | 0.063466 | 0.0 | 3.44 Comm | 0.043065 | 0.043065 | 0.043065 | 0.0 | 2.34 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.01 Modify | 0.0011408 | 0.0011408 | 0.0011408 | 0.0 | 0.06 Other | | 0.1207 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 1011622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011622 -380.61588 -380.61588 -426.55791 -69.815539 -568.29636 -641.56182 -380.61588 0 1011700 -380.61697 -380.61697 -0.34066597 2.1738991 9.7171875 -12.913085 -380.61697 0 1011800 -380.61698 -380.61698 5.2119353 5.3283505 5.5074364 4.8000189 -380.61698 0 1011900 -380.61698 -380.61698 1.0296819 -0.50292558 1.1323315 2.4596399 -380.61698 0 1012000 -380.61698 -380.61698 -0.92243878 -1.5366986 -0.43987258 -0.7907452 -380.61698 0 1012100 -380.61698 -380.61698 0.025514785 0.022463091 -0.020388674 0.07446994 -380.61698 0 1012200 -380.61698 -380.61698 0.0062739036 -0.0059554611 0.016770942 0.0080062299 -380.61698 0 1012300 -380.61698 -380.61698 -0.0008476437 0.00083713372 -0.0026581522 -0.00072191264 -380.61698 0 1012400 -380.61698 -380.61698 8.8518957e-08 -3.648466e-07 1.1645301e-06 -5.3412659e-07 -380.61698 0 1012500 -380.61698 -380.61698 4.8981167e-09 -4.9537364e-08 1.8497784e-08 4.573393e-08 -380.61698 0 1012530 -380.61698 -380.61698 6.6991712e-09 4.9021064e-09 8.4299467e-09 6.7654604e-09 -380.61698 0 Loop time of 1.59871 on 1 procs for 908 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 = -380.615876265 -380.61697909 -380.61697909 Force two-norm initial, final = 0.758201 1.36982e-11 Force max component initial, final = 0.560077 7.35879e-12 Final line search alpha, max atom move = 1 7.35879e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4191 | 1.4191 | 1.4191 | 0.0 | 88.77 Neigh | 0.03359 | 0.03359 | 0.03359 | 0.0 | 2.10 Comm | 0.036747 | 0.036747 | 0.036747 | 0.0 | 2.30 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.01 Modify | 0.0010672 | 0.0010672 | 0.0010672 | 0.0 | 0.07 Other | | 0.108 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 Neighbor list builds = 49 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 : 1012530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012530 -380.66697 -380.66697 -301.10227 102.21821 -588.24159 -417.28342 -380.66697 0 1012600 -380.66741 -380.66741 4.7529188 -1.9251202 0.61163826 15.572238 -380.66741 0 1012700 -380.66741 -380.66741 -0.27673297 -0.20772284 -0.52784534 -0.094630741 -380.66741 0 1012800 -380.66741 -380.66741 -0.12836504 -0.0084433461 -0.089642173 -0.28700961 -380.66741 0 1012900 -380.66741 -380.66741 -0.012246523 -0.05997187 0.036010297 -0.012777995 -380.66741 0 1013000 -380.66741 -380.66741 0.00024430158 0.00020103405 0.00034675683 0.00018511385 -380.66741 0 1013100 -380.66741 -380.66741 9.7494521e-09 2.5429942e-09 4.0244554e-09 2.2680907e-08 -380.66741 0 1013172 -380.66741 -380.66741 -5.0845615e-10 -1.0798263e-09 6.5210755e-10 -1.0976497e-09 -380.66741 0 Loop time of 1.13658 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 = -380.666965215 -380.667413836 -380.667413836 Force two-norm initial, final = 0.638525 2.36195e-12 Force max component initial, final = 0.513389 9.57896e-13 Final line search alpha, max atom move = 1 9.57896e-13 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0029 | 1.0029 | 1.0029 | 0.0 | 88.24 Neigh | 0.029096 | 0.029096 | 0.029096 | 0.0 | 2.56 Comm | 0.026491 | 0.026491 | 0.026491 | 0.0 | 2.33 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.06 Other | | 0.07724 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 1013172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013172 -380.69482 -380.69482 -136.70211 339.14498 -553.37579 -195.87553 -380.69482 0 1013200 -380.69504 -380.69504 17.120563 18.468228 25.390306 7.503156 -380.69504 0 1013300 -380.69504 -380.69504 -1.3603156 -3.9876495 -1.3353418 1.2420446 -380.69504 0 1013400 -380.69505 -380.69505 -0.97244391 -1.9612752 2.5714476 -3.5275041 -380.69505 0 1013500 -380.69505 -380.69505 -0.072966976 0.35614091 0.21434441 -0.78938625 -380.69505 0 1013600 -380.69505 -380.69505 0.76922218 0.41623077 1.1359828 0.75545294 -380.69505 0 1013628 -380.69505 -380.69505 0.0090755369 0.012411568 0.0070028838 0.0078121584 -380.69505 0 Loop time of 0.814354 on 1 procs for 456 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.694822776 -380.695047227 -380.695047227 Force two-norm initial, final = 0.592185 1.87987e-05 Force max component initial, final = 0.48287 1.08257e-05 Final line search alpha, max atom move = 1 1.08257e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72362 | 0.72362 | 0.72362 | 0.0 | 88.86 Neigh | 0.015527 | 0.015527 | 0.015527 | 0.0 | 1.91 Comm | 0.01886 | 0.01886 | 0.01886 | 0.0 | 2.32 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.06 Other | | 0.05572 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 1013628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013628 -380.69458 -380.69458 34.185918 560.34093 -480.09646 22.313293 -380.69458 0 1013700 -380.69478 -380.69478 1.4220449 0.31032111 1.793067 2.1627464 -380.69478 0 1013800 -380.69478 -380.69478 1.021199 1.2571725 2.0026814 -0.19625705 -380.69478 0 1013900 -380.69478 -380.69478 1.0149652 0.17369606 1.3799355 1.491264 -380.69478 0 1014000 -380.69478 -380.69478 -0.3270654 -0.32684342 -0.23009424 -0.42425854 -380.69478 0 1014100 -380.69478 -380.69478 -0.1426894 -0.018913059 -0.25367987 -0.15547527 -380.69478 0 1014200 -380.69478 -380.69478 -0.25263559 -0.10772836 -0.41940952 -0.23076889 -380.69478 0 1014300 -380.69478 -380.69478 -0.21188855 -0.21058236 -0.18238657 -0.24269673 -380.69478 0 1014400 -380.69478 -380.69478 0.12043329 0.26259041 -0.033872793 0.13258227 -380.69478 0 1014500 -380.69478 -380.69478 0.0014739764 -0.0042664283 0.003233155 0.0054552024 -380.69478 0 1014591 -380.69478 -380.69478 -0.00073092752 -0.00046262841 -0.0012610676 -0.00046908654 -380.69478 0 Loop time of 1.58871 on 1 procs for 963 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.694575164 -380.69478196 -380.69478196 Force two-norm initial, final = 0.644255 1.2767e-06 Force max component initial, final = 0.488906 1.10075e-06 Final line search alpha, max atom move = 1 1.10075e-06 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4379 | 1.4379 | 1.4379 | 0.0 | 90.51 Neigh | 0.0078073 | 0.0078073 | 0.0078073 | 0.0 | 0.49 Comm | 0.03518 | 0.03518 | 0.03518 | 0.0 | 2.21 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.01 Modify | 0.00098252 | 0.00098252 | 0.00098252 | 0.0 | 0.06 Other | | 0.1067 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 1014591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014591 -380.6645 -380.6645 179.22098 694.08927 -389.95735 233.53102 -380.6645 0 1014600 -380.66477 -380.66477 -21.468896 -12.844615 -12.859161 -38.702911 -380.66477 0 1014700 -380.66482 -380.66482 -3.9760787 -5.0336849 -2.5415323 -4.353019 -380.66482 0 1014800 -380.66482 -380.66482 -1.424321 -1.8079356 -2.1284446 -0.33658273 -380.66482 0 1014900 -380.66482 -380.66482 -1.653041 -1.4013922 -1.6188296 -1.9389013 -380.66482 0 1015000 -380.66482 -380.66482 -0.021841766 -0.11442169 0.097866947 -0.048970558 -380.66482 0 1015100 -380.66482 -380.66482 -0.0003873267 -0.00036851107 -0.00069925153 -9.421749e-05 -380.66482 0 1015200 -380.66482 -380.66482 -1.2064981e-05 -2.0841691e-05 -3.6228013e-06 -1.1730451e-05 -380.66482 0 1015300 -380.66482 -380.66482 7.1192632e-08 8.2575766e-07 6.092772e-07 -1.221457e-06 -380.66482 0 1015400 -380.66482 -380.66482 3.4269371e-10 8.9024708e-10 3.5608452e-09 -3.4230112e-09 -380.66482 0 1015477 -380.66482 -380.66482 1.0133324e-09 5.7328485e-09 -2.4422525e-09 -2.5059867e-10 -380.66482 0 Loop time of 1.53178 on 1 procs for 886 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.664497088 -380.664820333 -380.664820333 Force two-norm initial, final = 0.724634 8.59745e-12 Force max component initial, final = 0.605616 5.00043e-12 Final line search alpha, max atom move = 1 5.00043e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3667 | 1.3667 | 1.3667 | 0.0 | 89.22 Neigh | 0.02477 | 0.02477 | 0.02477 | 0.0 | 1.62 Comm | 0.03516 | 0.03516 | 0.03516 | 0.0 | 2.30 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.02 Modify | 0.00095081 | 0.00095081 | 0.00095081 | 0.0 | 0.06 Other | | 0.104 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1015477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015477 -380.60444 -380.60444 261.6524 681.6633 -304.03818 407.33209 -380.60444 0 1015500 -380.60491 -380.60491 13.600291 -28.773703 50.661485 18.913089 -380.60491 0 1015600 -380.60497 -380.60497 -0.55445992 3.4956144 -2.9345794 -2.2244147 -380.60497 0 1015700 -380.60497 -380.60497 1.2001791 1.3295921 0.8420271 1.428918 -380.60497 0 1015800 -380.60497 -380.60497 2.1912357 4.093247 1.0218454 1.4586147 -380.60497 0 1015900 -380.60497 -380.60497 0.085764764 0.11235971 0.046356498 0.098578082 -380.60497 0 1015954 -380.60497 -380.60497 -0.0028972071 -0.002786325 -0.0024966359 -0.0034086604 -380.60497 0 Loop time of 0.861319 on 1 procs for 477 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.604436056 -380.604968588 -380.604968588 Force two-norm initial, final = 0.744181 5.69334e-06 Force max component initial, final = 0.594843 2.97466e-06 Final line search alpha, max atom move = 1 2.97466e-06 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73105 | 0.73105 | 0.73105 | 0.0 | 84.88 Neigh | 0.053002 | 0.053002 | 0.053002 | 0.0 | 6.15 Comm | 0.021263 | 0.021263 | 0.021263 | 0.0 | 2.47 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.05 Other | | 0.05543 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 1015954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015954 -380.5154 -380.5154 274.42684 534.74471 -239.2875 527.82332 -380.5154 0 1016000 -380.51618 -380.51618 4.1166774 35.288451 -40.43045 17.492031 -380.51618 0 1016100 -380.51622 -380.51622 -0.37997369 -0.16557943 -0.42731188 -0.54702975 -380.51622 0 1016200 -380.51622 -380.51622 -0.019725557 -0.00055616401 -0.0055530509 -0.053067457 -380.51622 0 1016300 -380.51622 -380.51622 -0.0012975823 -0.00033182515 9.3044872e-05 -0.0036539666 -380.51622 0 1016400 -380.51622 -380.51622 -0.00035277794 0.00027539715 -0.00073062482 -0.00060310617 -380.51622 0 1016476 -380.51622 -380.51622 -6.5689356e-06 -9.4774948e-06 -7.6499132e-06 -2.5793987e-06 -380.51622 0 Loop time of 0.907 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 = -380.51540056 -380.516222189 -380.516222189 Force two-norm initial, final = 0.69315 1.11102e-08 Force max component initial, final = 0.466718 8.27108e-09 Final line search alpha, max atom move = 1 8.27108e-09 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77756 | 0.77756 | 0.77756 | 0.0 | 85.73 Neigh | 0.047995 | 0.047995 | 0.047995 | 0.0 | 5.29 Comm | 0.022263 | 0.022263 | 0.022263 | 0.0 | 2.45 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.06 Other | | 0.05855 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 Neighbor list builds = 70 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1016476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016476 -380.39957 -380.39957 214.95687 265.49991 -216.37929 595.75 -380.39957 0 1016500 -380.40061 -380.40061 -4.2920252 1.1421747 -29.248829 15.230578 -380.40061 0 1016600 -380.40074 -380.40074 -1.9970468 -1.9885478 -2.0365211 -1.9660714 -380.40074 0 1016700 -380.40075 -380.40075 -1.7455376 -2.3094972 -2.6782165 -0.24889927 -380.40075 0 1016800 -380.40075 -380.40075 -0.54792519 -1.1326955 -0.64805266 0.13697256 -380.40075 0 1016900 -380.40075 -380.40075 -0.1343992 -0.14379998 -0.12108409 -0.13831353 -380.40075 0 1017000 -380.40075 -380.40075 0.00088602426 -0.012329398 0.018730566 -0.0037430955 -380.40075 0 1017100 -380.40075 -380.40075 0.0099426634 0.0026713087 0.014547237 0.012609445 -380.40075 0 1017200 -380.40075 -380.40075 -0.0013637847 -0.0063836955 -0.0017422563 0.0040345978 -380.40075 0 1017300 -380.40075 -380.40075 -5.2361068e-05 -0.0001623696 4.2047474e-05 -3.6761079e-05 -380.40075 0 1017400 -380.40075 -380.40075 -5.569663e-06 -2.2519773e-06 -9.4791914e-06 -4.9778203e-06 -380.40075 0 1017440 -380.40075 -380.40075 -1.0871856e-06 2.2666122e-06 -9.6771951e-06 4.149026e-06 -380.40075 0 Loop time of 1.62625 on 1 procs for 964 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.399566713 -380.40074719 -380.40074719 Force two-norm initial, final = 0.609101 9.44349e-09 Force max component initial, final = 0.520063 8.45102e-09 Final line search alpha, max atom move = 1 8.45102e-09 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4426 | 1.4426 | 1.4426 | 0.0 | 88.71 Neigh | 0.035904 | 0.035904 | 0.035904 | 0.0 | 2.21 Comm | 0.037479 | 0.037479 | 0.037479 | 0.0 | 2.30 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.00097823 | 0.00097823 | 0.00097823 | 0.0 | 0.06 Other | | 0.1091 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5914 ave 5914 max 5914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 1017440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017440 -380.26008 -380.26008 124.4547 -55.060079 -203.9575 632.38168 -380.26008 0 1017500 -380.26174 -380.26174 -0.88535376 4.3828783 -21.195562 14.156622 -380.26174 0 1017600 -380.26177 -380.26177 0.088659915 0.96191587 -0.42913516 -0.26680097 -380.26177 0 1017700 -380.26177 -380.26177 -0.75900644 -1.1509337 -2.2225434 1.0964579 -380.26177 0 1017800 -380.26177 -380.26177 -0.182351 -0.29540039 -0.26619905 0.014546426 -380.26177 0 1017900 -380.26177 -380.26177 0.029853197 -0.17000608 -0.3255324 0.58509807 -380.26177 0 1018000 -380.26177 -380.26177 0.25690492 0.27414467 0.099875967 0.39669411 -380.26177 0 1018100 -380.26177 -380.26177 -0.09574207 -0.14320737 -0.11764309 -0.026375746 -380.26177 0 1018200 -380.26177 -380.26177 0.034420446 0.021928205 -0.01689256 0.098225693 -380.26177 0 1018300 -380.26177 -380.26177 0.0024346099 -0.0015380889 0.0023541808 0.0064877377 -380.26177 0 1018400 -380.26177 -380.26177 0.0048571319 0.0033359866 0.0044327921 0.0068026171 -380.26177 0 1018500 -380.26177 -380.26177 -5.0776943e-06 -0.00035744467 0.00010064918 0.0002415624 -380.26177 0 1018600 -380.26177 -380.26177 5.0135369e-08 1.6784577e-07 -3.2502936e-07 3.0758971e-07 -380.26177 0 1018635 -380.26177 -380.26177 6.8050999e-08 4.8980387e-08 6.1032772e-08 9.4139837e-08 -380.26177 0 Loop time of 2.06818 on 1 procs for 1195 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.26007554 -380.261770293 -380.261770293 Force two-norm initial, final = 0.596242 1.26457e-10 Force max component initial, final = 0.552134 8.21755e-11 Final line search alpha, max atom move = 1 8.21755e-11 Iterations, force evaluations = 1195 2390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8261 | 1.8261 | 1.8261 | 0.0 | 88.29 Neigh | 0.053596 | 0.053596 | 0.053596 | 0.0 | 2.59 Comm | 0.048145 | 0.048145 | 0.048145 | 0.0 | 2.33 Output | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.01 Modify | 0.0013194 | 0.0013194 | 0.0013194 | 0.0 | 0.06 Other | | 0.1387 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 1018635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018635 -380.10245 -380.10245 58.528076 -320.45796 -173.50985 669.55204 -380.10245 0 1018700 -380.10503 -380.10503 11.8562 4.5039659 11.657486 19.40715 -380.10503 0 1018800 -380.10508 -380.10508 -1.4041277 -0.38347642 -2.3094832 -1.5194233 -380.10508 0 1018900 -380.10508 -380.10508 -2.2022755 0.47392566 -4.3404537 -2.7402986 -380.10508 0 1019000 -380.10508 -380.10508 -1.0302325 0.13479241 -2.2825977 -0.94289222 -380.10508 0 1019100 -380.10508 -380.10508 -0.20156285 -0.098040602 -0.30413241 -0.20251555 -380.10508 0 1019200 -380.10508 -380.10508 -0.0028631834 -0.0065319278 0.001578967 -0.0036365893 -380.10508 0 1019300 -380.10508 -380.10508 -0.0007671043 -0.002819303 0.00052628027 -8.2902157e-06 -380.10508 0 1019400 -380.10508 -380.10508 -1.2577291e-06 1.3660022e-06 2.1091598e-06 -7.2483492e-06 -380.10508 0 1019477 -380.10508 -380.10508 -8.6359998e-08 -1.485753e-07 -1.0910652e-07 -1.3981701e-09 -380.10508 0 Loop time of 1.49073 on 1 procs for 842 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.10245498 -380.105084606 -380.105084606 Force two-norm initial, final = 0.684577 1.62436e-10 Force max component initial, final = 0.58467 1.29796e-10 Final line search alpha, max atom move = 1 1.29796e-10 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3002 | 1.3002 | 1.3002 | 0.0 | 87.22 Neigh | 0.05578 | 0.05578 | 0.05578 | 0.0 | 3.74 Comm | 0.034963 | 0.034963 | 0.034963 | 0.0 | 2.35 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00089502 | 0.00089502 | 0.00089502 | 0.0 | 0.06 Other | | 0.09875 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 1019477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019477 -379.93487 -379.93487 40.234988 -451.46327 -122.16114 694.32938 -379.93487 0 1019500 -379.9382 -379.9382 9.472344 35.208181 -42.102624 35.311475 -379.9382 0 1019600 -379.93864 -379.93864 42.40887 39.850002 47.703216 39.673391 -379.93864 0 1019700 -379.93867 -379.93867 3.2777604 1.0868959 -2.4903032 11.236688 -379.93867 0 1019800 -379.93867 -379.93867 0.077137568 0.015178106 -0.08219942 0.29843402 -379.93867 0 1019900 -379.93867 -379.93867 0.27243341 0.62637297 -0.32349581 0.51442306 -379.93867 0 1020000 -379.93867 -379.93867 0.01275205 0.051221865 -0.015410688 0.002444973 -379.93867 0 1020100 -379.93867 -379.93867 0.0022880271 0.0015562378 0.0034507644 0.001857079 -379.93867 0 1020200 -379.93867 -379.93867 7.7597833e-05 0.00032333103 0.00040182182 -0.00049235936 -379.93867 0 1020300 -379.93867 -379.93867 7.4384625e-07 8.3894558e-07 7.1284434e-07 6.7974885e-07 -379.93867 0 1020352 -379.93867 -379.93867 5.5899024e-09 7.4408058e-09 2.0803051e-09 7.2485962e-09 -379.93867 0 Loop time of 1.57793 on 1 procs for 875 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.934874203 -379.938672026 -379.938672026 Force two-norm initial, final = 0.755492 1.28564e-11 Force max component initial, final = 0.606395 6.50231e-12 Final line search alpha, max atom move = 1 6.50231e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3315 | 1.3315 | 1.3315 | 0.0 | 84.38 Neigh | 0.10526 | 0.10526 | 0.10526 | 0.0 | 6.67 Comm | 0.039092 | 0.039092 | 0.039092 | 0.0 | 2.48 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.00090623 | 0.00090623 | 0.00090623 | 0.0 | 0.06 Other | | 0.101 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 Neighbor list builds = 150 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1020352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020352 -379.76739 -379.76739 71.207978 -414.92602 -60.749826 689.29978 -379.76739 0 1020400 -379.77192 -379.77192 -10.905036 -5.8910621 -9.6499155 -17.174132 -379.77192 0 1020500 -379.77207 -379.77207 -0.2861196 -0.5768501 -0.46821893 0.18671024 -379.77207 0 1020600 -379.77207 -379.77207 -0.22525083 -0.83462665 0.60574164 -0.44686749 -379.77207 0 1020700 -379.77207 -379.77207 -0.013707261 0.045681548 0.16439429 -0.25119762 -379.77207 0 1020800 -379.77207 -379.77207 -0.0013558273 -9.9226115e-05 -0.0034300628 -0.00053819294 -379.77207 0 1020900 -379.77207 -379.77207 -0.00011436939 0.00038617875 -0.00028568721 -0.0004435997 -379.77207 0 1021000 -379.77207 -379.77207 5.7093573e-07 9.2692923e-07 6.3493174e-07 1.5094621e-07 -379.77207 0 1021100 -379.77207 -379.77207 1.4340079e-07 1.6525732e-07 1.6104809e-07 1.0389697e-07 -379.77207 0 1021200 -379.77207 -379.77207 5.3146697e-09 -2.332424e-08 1.4875571e-08 2.4392678e-08 -379.77207 0 1021257 -379.77207 -379.77207 -1.0612375e-09 6.9591123e-10 -8.0216237e-10 -3.0774613e-09 -379.77207 0 Loop time of 1.59252 on 1 procs for 905 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.767386037 -379.772068893 -379.772068893 Force two-norm initial, final = 0.735383 4.16198e-12 Force max component initial, final = 0.602128 2.68764e-12 Final line search alpha, max atom move = 1 2.68764e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3869 | 1.3869 | 1.3869 | 0.0 | 87.09 Neigh | 0.061879 | 0.061879 | 0.061879 | 0.0 | 3.89 Comm | 0.037722 | 0.037722 | 0.037722 | 0.0 | 2.37 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00095868 | 0.00095868 | 0.00095868 | 0.0 | 0.06 Other | | 0.1048 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35899 ave 35899 max 35899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35899 Ave neighs/atom = 309.474 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 : 1021257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021257 -379.79779 -379.79779 -50.242697 -40.061341 28.756671 -139.42342 -379.79779 0 1021300 -379.79791 -379.79791 -18.971098 -18.055086 -24.444666 -14.413543 -379.79791 0 1021400 -379.79792 -379.79792 -0.073042193 -0.19304371 -0.046091107 0.020008239 -379.79792 0 1021500 -379.79792 -379.79792 -0.0018152756 -0.0033123129 -0.0030151931 0.0008816792 -379.79792 0 1021600 -379.79792 -379.79792 -0.0063233109 -0.0065598454 -0.0091255167 -0.0032845706 -379.79792 0 1021700 -379.79792 -379.79792 -1.866893e-06 1.4894304e-06 9.8376819e-07 -8.0738775e-06 -379.79792 0 1021800 -379.79792 -379.79792 7.1100022e-09 4.9085989e-09 -6.6027902e-09 2.3024198e-08 -379.79792 0 1021862 -379.79792 -379.79792 4.9503434e-09 2.7957785e-09 -2.2304389e-09 1.4285691e-08 -379.79792 0 Loop time of 1.05525 on 1 procs for 605 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.797791572 -379.797920141 -379.797920141 Force two-norm initial, final = 0.133222 1.3742e-11 Force max component initial, final = 0.121828 1.2483e-11 Final line search alpha, max atom move = 1 1.2483e-11 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93612 | 0.93612 | 0.93612 | 0.0 | 88.71 Neigh | 0.023488 | 0.023488 | 0.023488 | 0.0 | 2.23 Comm | 0.02433 | 0.02433 | 0.02433 | 0.0 | 2.31 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.06 Other | | 0.0705 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 1021862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021862 -379.63753 -379.63753 74.869952 -343.55348 -64.036669 632.2 -379.63753 0 1021900 -379.64162 -379.64162 92.378734 22.058383 175.242 79.835824 -379.64162 0 1022000 -379.64184 -379.64184 3.1470561 3.9355417 4.7371387 0.76848788 -379.64184 0 1022100 -379.64185 -379.64185 -2.5385458 -0.12740874 0.58439276 -8.0726215 -379.64185 0 1022200 -379.64185 -379.64185 -1.1507228 -0.96284014 0.74443987 -3.233768 -379.64185 0 1022300 -379.64185 -379.64185 0.24217675 0.20903632 -0.46972365 0.98721757 -379.64185 0 1022400 -379.64185 -379.64185 0.010531444 -0.018774905 0.025938195 0.024431042 -379.64185 0 1022500 -379.64185 -379.64185 0.0036802092 0.0010236527 0.0080201934 0.0019967814 -379.64185 0 1022600 -379.64185 -379.64185 1.3837081e-06 -7.1528542e-06 -3.1918035e-05 4.3222013e-05 -379.64185 0 1022696 -379.64185 -379.64185 6.1101258e-07 8.5054109e-07 2.8549068e-07 6.9700599e-07 -379.64185 0 Loop time of 1.50578 on 1 procs for 834 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.637533987 -379.641850768 -379.641850768 Force two-norm initial, final = 0.663036 1.00133e-09 Force max component initial, final = 0.552377 7.43592e-10 Final line search alpha, max atom move = 1 7.43592e-10 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2856 | 1.2856 | 1.2856 | 0.0 | 85.38 Neigh | 0.085301 | 0.085301 | 0.085301 | 0.0 | 5.66 Comm | 0.036664 | 0.036664 | 0.036664 | 0.0 | 2.43 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.00089645 | 0.00089645 | 0.00089645 | 0.0 | 0.06 Other | | 0.09707 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35899 ave 35899 max 35899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35899 Ave neighs/atom = 309.474 Neighbor list builds = 122 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 : 1022696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022696 -379.49545 -379.49545 124.84278 -231.33845 -16.031552 621.89833 -379.49545 0 1022700 -379.49691 -379.49691 -1302.8746 -1321.5912 -1807.0576 -779.97488 -379.49691 0 1022800 -379.49981 -379.49981 7.9153296 -0.47113129 22.845029 1.3720907 -379.49981 0 1022900 -379.49995 -379.49995 -5.341995 -8.230872 -7.0581344 -0.7369785 -379.49995 0 1023000 -379.49995 -379.49995 1.5206481 0.70317676 -0.29836069 4.1571282 -379.49995 0 1023100 -379.49995 -379.49995 0.0061439987 0.013687128 0.0088878876 -0.0041430198 -379.49995 0 1023169 -379.49995 -379.49995 -0.00069850349 -0.0087807945 -0.0014432962 0.0081285803 -379.49995 0 Loop time of 0.887377 on 1 procs for 473 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.495452718 -379.499952666 -379.499952666 Force two-norm initial, final = 0.613281 1.0566e-05 Force max component initial, final = 0.543542 7.67917e-06 Final line search alpha, max atom move = 1 7.67917e-06 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71559 | 0.71559 | 0.71559 | 0.0 | 80.64 Neigh | 0.093556 | 0.093556 | 0.093556 | 0.0 | 10.54 Comm | 0.023302 | 0.023302 | 0.023302 | 0.0 | 2.63 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.03 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.06 Other | | 0.05413 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35875 ave 35875 max 35875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35875 Ave neighs/atom = 309.267 Neighbor list builds = 130 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1023169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023169 -379.3751 -379.3751 162.29089 -148.19005 9.848368 625.21435 -379.3751 0 1023200 -379.37906 -379.37906 -118.36309 -115.0046 -177.16014 -62.924534 -379.37906 0 1023300 -379.37951 -379.37951 -0.22299249 5.5578826 -1.2304956 -4.9963645 -379.37951 0 1023400 -379.37951 -379.37951 -3.5898375 -4.7400769 -1.6496955 -4.37974 -379.37951 0 1023500 -379.37951 -379.37951 0.78273122 1.0396644 2.2697701 -0.96124086 -379.37951 0 1023600 -379.37951 -379.37951 -0.0076970569 0.11434493 -0.061609987 -0.075826115 -379.37951 0 1023700 -379.37951 -379.37951 -0.15125455 -0.17176128 -0.31752324 0.035520848 -379.37951 0 1023707 -379.37951 -379.37951 0.026015466 -0.026257272 -0.022814412 0.12711808 -379.37951 0 Loop time of 0.980992 on 1 procs for 538 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.375102572 -379.379512711 -379.379512711 Force two-norm initial, final = 0.590709 0.000151866 Force max component initial, final = 0.54666 0.000111141 Final line search alpha, max atom move = 1 0.000111141 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83485 | 0.83485 | 0.83485 | 0.0 | 85.10 Neigh | 0.057871 | 0.057871 | 0.057871 | 0.0 | 5.90 Comm | 0.023941 | 0.023941 | 0.023941 | 0.0 | 2.44 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.06 Other | | 0.06364 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35875 ave 35875 max 35875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35875 Ave neighs/atom = 309.267 Neighbor list builds = 83 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 : 1023707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023707 -379.2816 -379.2816 160.78277 -145.90997 9.6496192 618.60866 -379.2816 0 1023800 -379.2853 -379.2853 42.228486 28.693032 64.26471 33.727716 -379.2853 0 1023900 -379.28538 -379.28538 -1.7182689 -3.8373761 -6.3793693 5.0619385 -379.28538 0 1024000 -379.28539 -379.28539 -4.1735386 -8.5436597 -5.1005917 1.1236356 -379.28539 0 1024100 -379.28539 -379.28539 -0.29568636 -0.17692358 -0.40138657 -0.30874894 -379.28539 0 1024200 -379.28539 -379.28539 0.0078854189 0.0068471453 0.001656412 0.015152699 -379.28539 0 1024300 -379.28539 -379.28539 0.010520519 0.0029280208 0.019301979 0.0093315586 -379.28539 0 1024400 -379.28539 -379.28539 0.00062463143 0.0025452662 -0.00062437069 -4.7001251e-05 -379.28539 0 1024500 -379.28539 -379.28539 -8.2738205e-06 -1.0990642e-05 -4.5881026e-06 -9.2427172e-06 -379.28539 0 1024600 -379.28539 -379.28539 -8.2992873e-09 -2.6591203e-09 -3.6482914e-08 1.4244172e-08 -379.28539 0 1024621 -379.28539 -379.28539 7.3689119e-09 4.2020801e-08 -7.0007887e-09 -1.2913277e-08 -379.28539 0 Loop time of 1.63405 on 1 procs for 914 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.281599398 -379.285386832 -379.285386832 Force two-norm initial, final = 0.576361 4.05852e-11 Force max component initial, final = 0.541145 3.6782e-11 Final line search alpha, max atom move = 1 3.6782e-11 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3901 | 1.3901 | 1.3901 | 0.0 | 85.07 Neigh | 0.097608 | 0.097608 | 0.097608 | 0.0 | 5.97 Comm | 0.039895 | 0.039895 | 0.039895 | 0.0 | 2.44 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.02 Modify | 0.00091791 | 0.00091791 | 0.00091791 | 0.0 | 0.06 Other | | 0.1053 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35844 ave 35844 max 35844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35844 Ave neighs/atom = 309 Neighbor list builds = 142 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1024621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024621 -379.2148 -379.2148 61.276346 -323.15391 -21.727681 528.71063 -379.2148 0 1024700 -379.21683 -379.21683 32.832939 37.389671 -19.86405 80.973197 -379.21683 0 1024800 -379.21699 -379.21699 -4.528816 -3.494726 -0.36812273 -9.7235994 -379.21699 0 1024900 -379.217 -379.217 -0.4609499 -1.1063423 -1.1430869 0.86657949 -379.217 0 1025000 -379.217 -379.217 0.084215464 0.29029305 0.25597962 -0.29362627 -379.217 0 1025100 -379.217 -379.217 0.014629436 0.022088243 0.016116808 0.0056832548 -379.217 0 1025200 -379.217 -379.217 1.9390645e-06 2.7945946e-06 -2.388505e-07 3.2614493e-06 -379.217 0 1025300 -379.217 -379.217 5.9276015e-08 3.0971724e-08 4.4556782e-08 1.0229954e-07 -379.217 0 1025400 -379.217 -379.217 7.2219095e-08 8.7091731e-08 1.1812087e-07 1.144468e-08 -379.217 0 1025434 -379.217 -379.217 -2.1226931e-09 -8.3028144e-09 -5.7749211e-09 7.7096562e-09 -379.217 0 Loop time of 1.5021 on 1 procs for 813 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.214798899 -379.21699651 -379.21699651 Force two-norm initial, final = 0.552161 1.13781e-11 Force max component initial, final = 0.462733 7.27076e-12 Final line search alpha, max atom move = 1 7.27076e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2511 | 1.2511 | 1.2511 | 0.0 | 83.29 Neigh | 0.11731 | 0.11731 | 0.11731 | 0.0 | 7.81 Comm | 0.037785 | 0.037785 | 0.037785 | 0.0 | 2.52 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.06 Other | | 0.09487 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35798 ave 35798 max 35798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35798 Ave neighs/atom = 308.603 Neighbor list builds = 156 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1025434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025434 -379.1688 -379.1688 -56.092266 -476.45481 -66.031802 374.20981 -379.1688 0 1025500 -379.1696 -379.1696 12.610376 -2.8297566 11.156199 29.504686 -379.1696 0 1025600 -379.16964 -379.16964 -7.8330477 -4.8070941 -12.3358 -6.3562492 -379.16964 0 1025700 -379.16965 -379.16965 -0.80692444 -1.0564252 -0.75118927 -0.61315881 -379.16965 0 1025800 -379.16965 -379.16965 -0.21540559 -0.94404152 1.2993372 -1.0015125 -379.16965 0 1025900 -379.16965 -379.16965 -0.0030298024 0.010483269 -0.0028784526 -0.016694224 -379.16965 0 1026000 -379.16965 -379.16965 -0.0010292196 -0.0013718198 -0.00088299695 -0.00083284196 -379.16965 0 1026100 -379.16965 -379.16965 1.2961747e-05 2.2934939e-05 8.6756713e-06 7.2746303e-06 -379.16965 0 1026200 -379.16965 -379.16965 -1.6960249e-07 -1.2353136e-07 -2.0291551e-07 -1.8236059e-07 -379.16965 0 1026300 -379.16965 -379.16965 2.6008125e-08 2.8122827e-08 1.7856246e-08 3.2045302e-08 -379.16965 0 1026374 -379.16965 -379.16965 3.4791392e-09 3.720732e-09 2.1394066e-09 4.5772791e-09 -379.16965 0 Loop time of 1.66065 on 1 procs for 940 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.168797096 -379.169645282 -379.169645282 Force two-norm initial, final = 0.536122 7.14473e-12 Force max component initial, final = 0.417134 4.0064e-12 Final line search alpha, max atom move = 1 4.0064e-12 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4358 | 1.4358 | 1.4358 | 0.0 | 86.46 Neigh | 0.075356 | 0.075356 | 0.075356 | 0.0 | 4.54 Comm | 0.039787 | 0.039787 | 0.039787 | 0.0 | 2.40 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.00098181 | 0.00098181 | 0.00098181 | 0.0 | 0.06 Other | | 0.1085 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35802 ave 35802 max 35802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35802 Ave neighs/atom = 308.638 Neighbor list builds = 108 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1026374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026374 -379.14207 -379.14207 -55.420301 -338.65818 -65.090629 237.4879 -379.14207 0 1026400 -379.14232 -379.14232 -3.1386784 -10.96168 9.7021922 -8.1565478 -379.14232 0 1026500 -379.14237 -379.14237 -0.27895445 -0.039946611 -0.98794299 0.19102627 -379.14237 0 1026600 -379.14237 -379.14237 -0.14347046 0.27956915 -0.37625118 -0.33372935 -379.14237 0 1026700 -379.14237 -379.14237 0.0036972917 0.0084648252 -0.0019423377 0.0045693876 -379.14237 0 1026800 -379.14237 -379.14237 2.5582184e-05 5.5779265e-06 -4.1082762e-06 7.5276903e-05 -379.14237 0 1026900 -379.14237 -379.14237 1.1488425e-07 2.8133949e-07 1.0865502e-07 -4.5341774e-08 -379.14237 0 1026916 -379.14237 -379.14237 1.9594835e-07 1.5480368e-07 2.2594568e-07 2.0709569e-07 -379.14237 0 Loop time of 0.976344 on 1 procs for 542 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.142074059 -379.1423706 -379.1423706 Force two-norm initial, final = 0.367655 3.01121e-10 Force max component initial, final = 0.29653 1.97846e-10 Final line search alpha, max atom move = 1 1.97846e-10 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82198 | 0.82198 | 0.82198 | 0.0 | 84.19 Neigh | 0.068802 | 0.068802 | 0.068802 | 0.0 | 7.05 Comm | 0.023899 | 0.023899 | 0.023899 | 0.0 | 2.45 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.01 Modify | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.06 Other | | 0.06095 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35818 ave 35818 max 35818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35818 Ave neighs/atom = 308.776 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 : 1026916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026916 -379.13653 -379.13653 0.38109079 -57.037075 -26.444495 84.624842 -379.13653 0 1027000 -379.13658 -379.13658 1.6154758 -6.1438673 -0.4429177 11.433213 -379.13658 0 1027100 -379.13659 -379.13659 0.77358302 0.64457834 2.3331232 -0.65695253 -379.13659 0 1027200 -379.13659 -379.13659 0.57484412 0.76588007 0.39638653 0.56226576 -379.13659 0 1027300 -379.13659 -379.13659 0.0068025405 0.01253704 0.019657759 -0.011787178 -379.13659 0 1027400 -379.13659 -379.13659 0.024736967 0.028211034 0.031546108 0.014453758 -379.13659 0 1027500 -379.13659 -379.13659 0.0010474395 0.00015859736 -0.0013515738 0.0043352948 -379.13659 0 1027600 -379.13659 -379.13659 1.0534236e-05 -1.5216352e-05 2.2364055e-05 2.4455006e-05 -379.13659 0 1027700 -379.13659 -379.13659 1.9373689e-08 2.0822031e-06 -2.2295785e-06 2.0549647e-07 -379.13659 0 1027800 -379.13659 -379.13659 1.0436404e-08 7.4640901e-09 1.4890988e-08 8.9541354e-09 -379.13659 0 1027894 -379.13659 -379.13659 -8.1040155e-09 1.054322e-09 -9.5044102e-09 -1.5861958e-08 -379.13659 0 Loop time of 1.69582 on 1 procs for 978 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.136529854 -379.1365907 -379.1365907 Force two-norm initial, final = 0.0931624 1.70758e-11 Force max component initial, final = 0.0741015 1.38889e-11 Final line search alpha, max atom move = 1 1.38889e-11 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5164 | 1.5164 | 1.5164 | 0.0 | 89.42 Neigh | 0.02534 | 0.02534 | 0.02534 | 0.0 | 1.49 Comm | 0.038965 | 0.038965 | 0.038965 | 0.0 | 2.30 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.0010791 | 0.0010791 | 0.0010791 | 0.0 | 0.06 Other | | 0.1138 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 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 : 1027894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027894 -379.15268 -379.15268 54.94191 242.28675 22.50497 -99.965992 -379.15268 0 1027900 -379.15273 -379.15273 73.214781 -3.8462454 85.276271 138.21432 -379.15273 0 1028000 -379.15278 -379.15278 7.9374076 11.370339 5.2039237 7.2379602 -379.15278 0 1028100 -379.15278 -379.15278 0.093830333 0.0042120883 -0.35693836 0.63421727 -379.15278 0 1028200 -379.15278 -379.15278 -0.10403896 -0.23322129 1.5607217 -1.6396173 -379.15278 0 1028300 -379.15278 -379.15278 -0.11964177 0.043917456 -0.34597626 -0.0568665 -379.15278 0 1028400 -379.15278 -379.15278 -0.035262083 -0.036643903 -0.048416929 -0.020725416 -379.15278 0 1028500 -379.15278 -379.15278 -8.2127883e-05 -0.00062593989 -0.00018004091 0.00055959715 -379.15278 0 1028600 -379.15278 -379.15278 1.5498744e-06 1.5436759e-06 1.5555259e-06 1.5504215e-06 -379.15278 0 1028700 -379.15278 -379.15278 -5.4525494e-09 -1.1248372e-08 -3.3874528e-08 2.8765252e-08 -379.15278 0 1028734 -379.15278 -379.15278 -4.0121208e-08 8.6956841e-08 -1.53532e-07 -5.3788463e-08 -379.15278 0 Loop time of 1.47809 on 1 procs for 840 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.152684021 -379.152783285 -379.152783285 Force two-norm initial, final = 0.230889 1.66156e-10 Force max component initial, final = 0.212164 1.34449e-10 Final line search alpha, max atom move = 1 1.34449e-10 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3302 | 1.3302 | 1.3302 | 0.0 | 89.99 Neigh | 0.014343 | 0.014343 | 0.014343 | 0.0 | 0.97 Comm | 0.032926 | 0.032926 | 0.032926 | 0.0 | 2.23 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.00097322 | 0.00097322 | 0.00097322 | 0.0 | 0.07 Other | | 0.09945 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1028734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028734 -379.18955 -379.18955 62.947642 448.64764 53.56853 -313.37325 -379.18955 0 1028800 -379.19004 -379.19004 0.74487253 8.347391 -2.0883034 -4.02447 -379.19004 0 1028900 -379.19008 -379.19008 -24.562557 -21.874277 -24.053915 -27.759478 -379.19008 0 1029000 -379.19009 -379.19009 -0.22269355 -0.61622669 0.16771602 -0.21956998 -379.19009 0 1029100 -379.19009 -379.19009 1.5538644 0.66115618 1.3328211 2.6676159 -379.19009 0 1029200 -379.19009 -379.19009 -0.18883257 -0.35988544 -0.15427582 -0.052336456 -379.19009 0 1029300 -379.19009 -379.19009 -0.0065461729 -0.011638573 -9.8722682e-05 -0.0079012229 -379.19009 0 1029400 -379.19009 -379.19009 -0.0043704455 -0.0035420212 -0.0097375606 0.00016824514 -379.19009 0 1029500 -379.19009 -379.19009 3.1924074e-05 1.066206e-05 4.1614876e-05 4.3495286e-05 -379.19009 0 1029600 -379.19009 -379.19009 3.0095759e-06 2.9744905e-06 3.226555e-06 2.8276821e-06 -379.19009 0 1029659 -379.19009 -379.19009 9.1826863e-09 1.8700463e-09 2.011156e-08 5.5664531e-09 -379.19009 0 Loop time of 1.6756 on 1 procs for 925 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.189550046 -379.190087491 -379.190087491 Force two-norm initial, final = 0.483064 2.37503e-11 Force max component initial, final = 0.392871 1.76108e-11 Final line search alpha, max atom move = 1 1.76108e-11 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4721 | 1.4721 | 1.4721 | 0.0 | 87.85 Neigh | 0.053482 | 0.053482 | 0.053482 | 0.0 | 3.19 Comm | 0.038803 | 0.038803 | 0.038803 | 0.0 | 2.32 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00099015 | 0.00099015 | 0.00099015 | 0.0 | 0.06 Other | | 0.11 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35818 ave 35818 max 35818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35818 Ave neighs/atom = 308.776 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 : 1029659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029659 -379.24684 -379.24684 -32.218983 426.56263 42.087461 -565.30704 -379.24684 0 1029700 -379.24852 -379.24852 16.957265 4.7871673 30.081036 16.003593 -379.24852 0 1029800 -379.24869 -379.24869 -36.915433 -32.130215 -37.691641 -40.924444 -379.24869 0 1029900 -379.24871 -379.24871 0.43908509 0.96874113 0.21894124 0.1295729 -379.24871 0 1030000 -379.24871 -379.24871 -1.0236335 -2.0576148 -0.11602489 -0.89726074 -379.24871 0 1030100 -379.24871 -379.24871 -0.011111145 0.084708191 -0.069787145 -0.048254481 -379.24871 0 1030200 -379.24871 -379.24871 -0.00062711485 -0.0010610747 -0.00023424589 -0.000586024 -379.24871 0 1030300 -379.24871 -379.24871 -0.00012618652 -0.00013556289 -0.00045105192 0.00020805525 -379.24871 0 1030332 -379.24871 -379.24871 -3.4083565e-05 -0.00010221637 0.00014000913 -0.00014004345 -379.24871 0 Loop time of 1.29434 on 1 procs for 673 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.246841826 -379.248709782 -379.248709782 Force two-norm initial, final = 0.626352 2.11513e-07 Force max component initial, final = 0.494994 1.22654e-07 Final line search alpha, max atom move = 1 1.22654e-07 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0956 | 1.0956 | 1.0956 | 0.0 | 84.65 Neigh | 0.08375 | 0.08375 | 0.08375 | 0.0 | 6.47 Comm | 0.03142 | 0.03142 | 0.03142 | 0.0 | 2.43 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.06 Other | | 0.08263 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 Neighbor list builds = 114 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 : 1030332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030332 -379.32983 -379.32983 -229.82793 152.56636 -0.088507029 -841.96164 -379.32983 0 1030400 -379.33402 -379.33402 11.810363 -32.448356 23.644513 44.23493 -379.33402 0 1030500 -379.3344 -379.3344 -5.6149691 -3.0417626 -3.5099356 -10.293209 -379.3344 0 1030600 -379.33441 -379.33441 2.2450028 3.7750572 3.6318562 -0.67190494 -379.33441 0 1030700 -379.33441 -379.33441 0.073639218 0.12001028 0.093226146 0.0076812288 -379.33441 0 1030800 -379.33441 -379.33441 0.04706351 -0.16636939 0.29215288 0.015407045 -379.33441 0 1030900 -379.33441 -379.33441 0.13755042 0.1879523 0.064789738 0.15990921 -379.33441 0 1031000 -379.33441 -379.33441 0.18002937 0.090320702 0.29528119 0.15448623 -379.33441 0 1031100 -379.33441 -379.33441 -0.0047823264 -0.0063225828 -0.0037787191 -0.0042456773 -379.33441 0 1031200 -379.33441 -379.33441 2.1879074e-06 -1.8993049e-05 2.9228228e-06 2.2633948e-05 -379.33441 0 1031300 -379.33441 -379.33441 2.278206e-07 -5.1145484e-08 -4.3253959e-07 1.1671469e-06 -379.33441 0 1031400 -379.33441 -379.33441 2.128978e-08 -7.0487925e-08 4.3659696e-08 9.0697569e-08 -379.33441 0 1031500 -379.33441 -379.33441 4.4682932e-09 8.5994565e-09 -1.5181901e-08 1.9987324e-08 -379.33441 0 1031526 -379.33441 -379.33441 -2.4369669e-09 -6.1252657e-09 3.8413333e-09 -5.0269683e-09 -379.33441 0 Loop time of 2.14631 on 1 procs for 1194 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.329827987 -379.334409554 -379.334409554 Force two-norm initial, final = 0.762336 7.81326e-12 Force max component initial, final = 0.737047 5.35843e-12 Final line search alpha, max atom move = 1 5.35843e-12 Iterations, force evaluations = 1194 2388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8736 | 1.8736 | 1.8736 | 0.0 | 87.30 Neigh | 0.081979 | 0.081979 | 0.081979 | 0.0 | 3.82 Comm | 0.049801 | 0.049801 | 0.049801 | 0.0 | 2.32 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.01 Modify | 0.0013196 | 0.0013196 | 0.0013196 | 0.0 | 0.06 Other | | 0.1393 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 Neighbor list builds = 110 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 : 1031526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031526 -379.44666 -379.44666 -328.20818 13.474332 -18.188671 -979.91019 -379.44666 0 1031600 -379.45262 -379.45262 -5.1646051 -40.531983 -23.052533 48.090701 -379.45262 0 1031700 -379.45283 -379.45283 -1.4557997 -14.761971 8.5906738 1.8038984 -379.45283 0 1031800 -379.45284 -379.45284 3.7598359 4.3641082 2.6033437 4.3120558 -379.45284 0 1031900 -379.45284 -379.45284 2.3513947 2.3050436 1.3897832 3.3593572 -379.45284 0 1032000 -379.45284 -379.45284 0.0045712223 0.22312193 -0.051596359 -0.15781191 -379.45284 0 1032100 -379.45284 -379.45284 0.047236186 0.12490322 0.0075486002 0.0092567349 -379.45284 0 1032200 -379.45284 -379.45284 -0.1832676 -0.10879926 -0.24309763 -0.1979059 -379.45284 0 1032300 -379.45284 -379.45284 0.0047943396 0.0040406799 0.0052833764 0.0050589626 -379.45284 0 1032400 -379.45284 -379.45284 -1.5736354e-05 8.3725664e-05 -2.7939106e-05 -0.00010299562 -379.45284 0 1032500 -379.45284 -379.45284 -5.9464857e-08 -2.2931036e-07 2.2204078e-09 4.8695378e-08 -379.45284 0 1032600 -379.45284 -379.45284 -2.8638785e-09 1.4418052e-09 -4.1054435e-09 -5.9279972e-09 -379.45284 0 1032619 -379.45284 -379.45284 1.9247027e-09 1.4208498e-09 4.0487123e-09 3.0454609e-10 -379.45284 0 Loop time of 1.92325 on 1 procs for 1093 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.446657461 -379.452842508 -379.452842508 Force two-norm initial, final = 0.878229 5.30528e-12 Force max component initial, final = 0.857342 3.54018e-12 Final line search alpha, max atom move = 1 3.54018e-12 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6889 | 1.6889 | 1.6889 | 0.0 | 87.81 Neigh | 0.066103 | 0.066103 | 0.066103 | 0.0 | 3.44 Comm | 0.043997 | 0.043997 | 0.043997 | 0.0 | 2.29 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.01 Modify | 0.0011535 | 0.0011535 | 0.0011535 | 0.0 | 0.06 Other | | 0.1229 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35871 ave 35871 max 35871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35871 Ave neighs/atom = 309.233 Neighbor list builds = 98 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1032619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032619 -379.59475 -379.59475 -293.93248 77.998138 -3.6615755 -956.134 -379.59475 0 1032700 -379.60045 -379.60045 -3.932567 -29.440047 -40.22992 57.872266 -379.60045 0 1032800 -379.60053 -379.60053 -5.8090788 -2.4086058 -12.060346 -2.9582844 -379.60053 0 1032900 -379.60053 -379.60053 -0.073008332 0.20487041 0.029583079 -0.45347849 -379.60053 0 1033000 -379.60053 -379.60053 0.0070947779 0.037628779 0.058411496 -0.074755941 -379.60053 0 1033044 -379.60053 -379.60053 -0.027208274 -0.028012943 -0.042678732 -0.010933146 -379.60053 0 Loop time of 0.822626 on 1 procs for 425 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.594750342 -379.600534548 -379.600534548 Force two-norm initial, final = 0.86537 5.01962e-05 Force max component initial, final = 0.83605 3.73028e-05 Final line search alpha, max atom move = 1 3.73028e-05 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68491 | 0.68491 | 0.68491 | 0.0 | 83.26 Neigh | 0.066579 | 0.066579 | 0.066579 | 0.0 | 8.09 Comm | 0.020305 | 0.020305 | 0.020305 | 0.0 | 2.47 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.06 Other | | 0.0503 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35895 ave 35895 max 35895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35895 Ave neighs/atom = 309.44 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 : 1033044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033044 -379.76297 -379.76297 -199.88778 230.16429 32.044119 -861.87174 -379.76297 0 1033100 -379.76751 -379.76751 11.69078 35.503888 24.036764 -24.468312 -379.76751 0 1033200 -379.76776 -379.76776 -0.74895922 -4.2564524 0.22419204 1.7853828 -379.76776 0 1033300 -379.76777 -379.76777 -0.91244605 0.5567227 -3.2684563 -0.025604605 -379.76777 0 1033400 -379.76777 -379.76777 0.97817337 0.36771593 2.4020215 0.16478269 -379.76777 0 1033500 -379.76777 -379.76777 -0.029428132 -0.11920357 0.014418733 0.016500436 -379.76777 0 1033600 -379.76777 -379.76777 -0.04096972 -0.093575649 3.636901e-05 -0.029369879 -379.76777 0 1033700 -379.76777 -379.76777 -0.021565125 -0.0025607812 -0.034423344 -0.027711248 -379.76777 0 1033800 -379.76777 -379.76777 -5.6958376e-05 0.00043571138 -0.00061177824 5.1917378e-06 -379.76777 0 1033900 -379.76777 -379.76777 1.7021712e-06 -1.4330937e-05 1.9123575e-05 3.1387591e-07 -379.76777 0 1034000 -379.76777 -379.76777 1.2843527e-06 -8.7569619e-07 3.3645354e-06 1.3642189e-06 -379.76777 0 1034100 -379.76777 -379.76777 2.3600395e-08 2.1407081e-08 2.8052925e-08 2.1341178e-08 -379.76777 0 1034134 -379.76777 -379.76777 6.8248507e-09 1.3253567e-08 3.3793289e-09 3.8416561e-09 -379.76777 0 Loop time of 2.05317 on 1 procs for 1090 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.762967684 -379.767771816 -379.767771816 Force two-norm initial, final = 0.809998 1.41522e-11 Force max component initial, final = 0.753295 1.15782e-11 Final line search alpha, max atom move = 1 1.15782e-11 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7534 | 1.7534 | 1.7534 | 0.0 | 85.40 Neigh | 0.1192 | 0.1192 | 0.1192 | 0.0 | 5.81 Comm | 0.049348 | 0.049348 | 0.049348 | 0.0 | 2.40 Output | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.01 Modify | 0.0011933 | 0.0011933 | 0.0011933 | 0.0 | 0.06 Other | | 0.1298 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35899 ave 35899 max 35899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35899 Ave neighs/atom = 309.474 Neighbor list builds = 160 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1034134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034134 -379.93889 -379.93889 -104.74917 382.92935 78.096741 -775.2736 -379.93889 0 1034200 -379.94277 -379.94277 -10.951203 -31.658991 -69.92123 68.726612 -379.94277 0 1034300 -379.94281 -379.94281 2.1686626 2.4851055 3.2701286 0.7507535 -379.94281 0 1034400 -379.94281 -379.94281 0.49940036 0.60984546 0.42253601 0.46581962 -379.94281 0 1034500 -379.94281 -379.94281 -0.001537825 -0.0096506663 -0.0084796193 0.013516811 -379.94281 0 1034600 -379.94281 -379.94281 -0.0021231872 0.00049602078 -0.010725857 0.0038602747 -379.94281 0 1034700 -379.94281 -379.94281 -0.00027994987 -0.0001616804 -0.00019874471 -0.00047942451 -379.94281 0 1034800 -379.94281 -379.94281 -5.1377929e-07 -4.1442274e-06 8.2585415e-06 -5.6556519e-06 -379.94281 0 1034900 -379.94281 -379.94281 2.7945933e-09 3.774655e-09 -3.7527805e-09 8.3619054e-09 -379.94281 0 1034914 -379.94281 -379.94281 -1.4910821e-09 -1.7944422e-09 -3.8702566e-09 1.1914525e-09 -379.94281 0 Loop time of 1.38293 on 1 procs for 780 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.938886152 -379.942812969 -379.942812969 Force two-norm initial, final = 0.787242 2.1638e-11 Force max component initial, final = 0.677424 5.27129e-12 Final line search alpha, max atom move = 1 5.27129e-12 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2238 | 1.2238 | 1.2238 | 0.0 | 88.49 Neigh | 0.03791 | 0.03791 | 0.03791 | 0.0 | 2.74 Comm | 0.031347 | 0.031347 | 0.031347 | 0.0 | 2.27 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00085425 | 0.00085425 | 0.00085425 | 0.0 | 0.06 Other | | 0.08888 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1034914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034914 -380.11112 -380.11112 -61.912561 457.20716 118.36343 -761.30827 -380.11112 0 1035000 -380.11447 -380.11447 -13.529778 -7.0580783 -24.369556 -9.1616997 -380.11447 0 1035100 -380.11451 -380.11451 -0.94370427 -0.72989123 -1.2079219 -0.89329964 -380.11451 0 1035200 -380.11451 -380.11451 -1.2178725 -2.5814697 1.9927252 -3.064873 -380.11451 0 1035300 -380.11451 -380.11451 -0.040307936 -0.039690452 -0.021771377 -0.059461978 -380.11451 0 1035400 -380.11451 -380.11451 0.00022581518 0.00022521241 0.00030900367 0.00014322946 -380.11451 0 1035500 -380.11451 -380.11451 9.7007167e-06 9.4979268e-06 1.1851762e-05 7.752461e-06 -380.11451 0 1035600 -380.11451 -380.11451 1.9049627e-07 -5.2016998e-07 6.60352e-07 4.3130678e-07 -380.11451 0 1035700 -380.11451 -380.11451 -2.2627945e-09 -1.354953e-08 -5.6050941e-09 1.236624e-08 -380.11451 0 1035740 -380.11451 -380.11451 1.1366782e-09 1.8180256e-09 7.5271752e-10 8.3929138e-10 -380.11451 0 Loop time of 1.48496 on 1 procs for 826 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.111124272 -380.114512652 -380.114512652 Force two-norm initial, final = 0.807008 2.67569e-12 Force max component initial, final = 0.665129 1.58765e-12 Final line search alpha, max atom move = 1 1.58765e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2811 | 1.2811 | 1.2811 | 0.0 | 86.27 Neigh | 0.075844 | 0.075844 | 0.075844 | 0.0 | 5.11 Comm | 0.034992 | 0.034992 | 0.034992 | 0.0 | 2.36 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00091219 | 0.00091219 | 0.00091219 | 0.0 | 0.06 Other | | 0.09198 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35954 ave 35954 max 35954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35954 Ave neighs/atom = 309.948 Neighbor list builds = 104 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 : 1035740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035740 -380.27131 -380.27131 -111.67981 368.21925 127.44649 -830.70518 -380.27131 0 1035800 -380.27434 -380.27434 14.622415 21.041186 25.986891 -3.1608318 -380.27434 0 1035900 -380.27441 -380.27441 -6.0784395 -4.96498 -5.6947633 -7.5755752 -380.27441 0 1036000 -380.27441 -380.27441 3.2189812 4.7304266 4.5406053 0.38591161 -380.27441 0 1036100 -380.27441 -380.27441 0.023753428 0.15884454 0.035439772 -0.12302403 -380.27441 0 1036200 -380.27441 -380.27441 0.0091248286 0.014793737 -0.036835396 0.049416145 -380.27441 0 1036300 -380.27441 -380.27441 -5.1677818e-06 4.5113504e-06 -9.1962066e-05 7.194737e-05 -380.27441 0 1036400 -380.27441 -380.27441 2.1441508e-07 9.9050033e-07 -1.0146351e-06 6.6738002e-07 -380.27441 0 1036500 -380.27441 -380.27441 1.1708974e-07 -6.6323262e-08 1.5554139e-08 4.0203833e-07 -380.27441 0 1036501 -380.27441 -380.27441 -1.1026143e-07 -1.6240671e-07 -1.3835251e-07 -3.0025058e-08 -380.27441 0 Loop time of 1.4192 on 1 procs for 761 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.271305749 -380.274410409 -380.274410409 Force two-norm initial, final = 0.821796 1.95112e-10 Force max component initial, final = 0.725703 1.41818e-10 Final line search alpha, max atom move = 1 1.41818e-10 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2522 | 1.2522 | 1.2522 | 0.0 | 88.23 Neigh | 0.039777 | 0.039777 | 0.039777 | 0.0 | 2.80 Comm | 0.032732 | 0.032732 | 0.032732 | 0.0 | 2.31 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.06 Other | | 0.09351 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 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 : 1036501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036501 -380.41374 -380.41374 -187.9025 150.09092 130.16003 -843.95846 -380.41374 0 1036600 -380.41622 -380.41622 2.2507302 1.9162172 -0.0054384861 4.8414119 -380.41622 0 1036700 -380.41622 -380.41622 0.28594471 0.64999474 2.0403978 -1.8325584 -380.41622 0 1036800 -380.41622 -380.41622 0.61654549 0.52418501 0.40350757 0.92194389 -380.41622 0 1036900 -380.41622 -380.41622 -0.28433579 -0.32234416 -0.33632401 -0.1943392 -380.41622 0 1037000 -380.41622 -380.41622 -0.20069241 -0.30305746 -0.19081579 -0.10820397 -380.41622 0 1037100 -380.41622 -380.41622 0.017754928 0.026463789 0.03933928 -0.012538285 -380.41622 0 1037200 -380.41622 -380.41622 0.075204378 0.023266152 0.025586082 0.1767609 -380.41622 0 1037300 -380.41622 -380.41622 -7.9733646e-06 -1.9781633e-05 -0.00014822946 0.000144091 -380.41622 0 1037400 -380.41622 -380.41622 2.4222759e-05 -9.1553822e-06 2.03583e-05 6.1465359e-05 -380.41622 0 1037500 -380.41622 -380.41622 1.6189641e-06 3.7544607e-06 1.1489691e-06 -4.6537489e-08 -380.41622 0 1037568 -380.41622 -380.41622 7.5203705e-08 3.6376934e-08 2.9001338e-08 1.6023284e-07 -380.41622 0 Loop time of 1.89055 on 1 procs for 1067 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.413738712 -380.416224675 -380.416224675 Force two-norm initial, final = 0.773259 1.61391e-10 Force max component initial, final = 0.737211 1.40007e-10 Final line search alpha, max atom move = 1 1.40007e-10 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6825 | 1.6825 | 1.6825 | 0.0 | 89.00 Neigh | 0.041211 | 0.041211 | 0.041211 | 0.0 | 2.18 Comm | 0.042373 | 0.042373 | 0.042373 | 0.0 | 2.24 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.0011652 | 0.0011652 | 0.0011652 | 0.0 | 0.06 Other | | 0.123 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36014 ave 36014 max 36014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36014 Ave neighs/atom = 310.466 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 : 1037568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037568 -380.5323 -380.5323 -226.77476 -80.776541 156.44252 -755.99025 -380.5323 0 1037600 -380.53388 -380.53388 -16.099759 -5.0255506 -3.7286485 -39.545077 -380.53388 0 1037700 -380.53403 -380.53403 10.397638 5.9819648 11.561646 13.649302 -380.53403 0 1037800 -380.53404 -380.53404 4.850836 4.0853239 5.7873818 4.6798022 -380.53404 0 1037900 -380.53404 -380.53404 -0.0033977555 -0.029344304 -0.048543469 0.067694506 -380.53404 0 1038000 -380.53404 -380.53404 -0.0027171797 0.00091008904 -0.010108902 0.0010472737 -380.53404 0 1038003 -380.53404 -380.53404 0.0082096565 -0.011114411 0.03945479 -0.0037114089 -380.53404 0 Loop time of 0.800202 on 1 procs for 435 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.532295746 -380.534038616 -380.534038616 Force two-norm initial, final = 0.689486 3.60955e-05 Force max component initial, final = 0.660282 3.44489e-05 Final line search alpha, max atom move = 1 3.44489e-05 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66661 | 0.66661 | 0.66661 | 0.0 | 83.31 Neigh | 0.064886 | 0.064886 | 0.064886 | 0.0 | 8.11 Comm | 0.019931 | 0.019931 | 0.019931 | 0.0 | 2.49 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.00042462 | 0.00042462 | 0.00042462 | 0.0 | 0.05 Other | | 0.04824 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36022 ave 36022 max 36022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36022 Ave neighs/atom = 310.534 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1038003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038003 -380.6231 -380.6231 -275.32122 -344.65117 159.11145 -640.42393 -380.6231 0 1038100 -380.62429 -380.62429 -0.8563991 14.926229 2.4575894 -19.953016 -380.62429 0 1038200 -380.62432 -380.62432 0.55934588 -2.1296491 3.1328735 0.67481322 -380.62432 0 1038300 -380.62432 -380.62432 0.65612607 -2.2862135 3.3078579 0.94673375 -380.62432 0 1038400 -380.62432 -380.62432 -0.24797674 -0.17145626 -0.090375372 -0.48209859 -380.62432 0 1038500 -380.62432 -380.62432 -0.00394146 -0.01644641 6.4105552e-05 0.0045579246 -380.62432 0 1038600 -380.62432 -380.62432 0.00040434287 -0.00023954989 0.00014669082 0.0013058877 -380.62432 0 1038700 -380.62432 -380.62432 -1.116007e-05 0.00020458395 -0.00010624239 -0.00013182177 -380.62432 0 1038800 -380.62432 -380.62432 5.2637194e-07 1.687244e-07 6.7055635e-07 7.3983508e-07 -380.62432 0 1038871 -380.62432 -380.62432 -7.5168645e-10 -5.8148534e-09 1.3084147e-09 2.2513793e-09 -380.62432 0 Loop time of 1.60772 on 1 procs for 868 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 = -380.62309514 -380.624319921 -380.624319921 Force two-norm initial, final = 0.658084 7.13285e-12 Force max component initial, final = 0.559259 5.07759e-12 Final line search alpha, max atom move = 1 5.07759e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3699 | 1.3699 | 1.3699 | 0.0 | 85.21 Neigh | 0.097558 | 0.097558 | 0.097558 | 0.0 | 6.07 Comm | 0.038496 | 0.038496 | 0.038496 | 0.0 | 2.39 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00093269 | 0.00093269 | 0.00093269 | 0.0 | 0.06 Other | | 0.1006 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36066 ave 36066 max 36066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36066 Ave neighs/atom = 310.914 Neighbor list builds = 134 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 : 1038871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038871 -380.68627 -380.68627 -292.1759 -559.87834 170.5446 -487.19395 -380.68627 0 1038900 -380.68693 -380.68693 -37.454398 -50.593879 -32.493707 -29.275608 -380.68693 0 1039000 -380.68703 -380.68703 -4.1573184 -9.3532419 -1.6064769 -1.5122364 -380.68703 0 1039100 -380.68703 -380.68703 -0.039757281 -2.2163884 2.7858425 -0.68872594 -380.68703 0 1039200 -380.68703 -380.68703 -0.22064884 1.370541 -1.3351558 -0.69733171 -380.68703 0 1039300 -380.68703 -380.68703 -0.089706263 0.14313251 -0.25602828 -0.15622302 -380.68703 0 1039400 -380.68703 -380.68703 -0.079281292 0.011959929 -0.064593735 -0.18521007 -380.68703 0 1039500 -380.68703 -380.68703 -0.021771188 -0.066988797 -0.016991997 0.01866723 -380.68703 0 1039600 -380.68703 -380.68703 0.0053009836 0.011255517 0.0090746339 -0.0044272001 -380.68703 0 1039700 -380.68703 -380.68703 9.9132926e-05 0.00014279153 0.00016098358 -6.3763307e-06 -380.68703 0 1039800 -380.68703 -380.68703 5.9014858e-08 5.5153268e-07 -4.9315637e-08 -3.2517247e-07 -380.68703 0 1039900 -380.68703 -380.68703 1.7032229e-09 4.2599707e-09 -2.1609494e-09 3.0106475e-09 -380.68703 0 1039929 -380.68703 -380.68703 -9.2636915e-11 7.8744483e-10 6.2910641e-10 -1.694462e-09 -380.68703 0 Loop time of 1.91248 on 1 procs for 1058 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.686267562 -380.687031935 -380.687031935 Force two-norm initial, final = 0.669263 2.4554e-12 Force max component initial, final = 0.488827 1.4794e-12 Final line search alpha, max atom move = 1 1.4794e-12 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6887 | 1.6887 | 1.6887 | 0.0 | 88.30 Neigh | 0.054392 | 0.054392 | 0.054392 | 0.0 | 2.84 Comm | 0.043448 | 0.043448 | 0.043448 | 0.0 | 2.27 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.01 Modify | 0.0011203 | 0.0011203 | 0.0011203 | 0.0 | 0.06 Other | | 0.1246 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 1039929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039929 -380.72279 -380.72279 -232.34511 -636.16905 229.8575 -290.72378 -380.72279 0 1040000 -380.72316 -380.72316 4.7120491 5.5817419 0.40187785 8.1525277 -380.72316 0 1040100 -380.72317 -380.72317 -0.93864077 -1.0807584 0.054139459 -1.7893034 -380.72317 0 1040200 -380.72317 -380.72317 0.99634199 2.1938751 1.1110758 -0.31592488 -380.72317 0 1040300 -380.72317 -380.72317 -0.20495402 -0.29412093 -0.23428269 -0.086458438 -380.72317 0 1040400 -380.72317 -380.72317 0.17200427 0.42291468 0.094863859 -0.0017657172 -380.72317 0 1040500 -380.72317 -380.72317 -0.01197716 0.020923547 -0.13587259 0.07901756 -380.72317 0 1040600 -380.72317 -380.72317 -0.068828201 -0.04230156 -0.087257821 -0.076925223 -380.72317 0 1040700 -380.72317 -380.72317 -0.0073590896 -0.0067252846 -0.0063890724 -0.0089629119 -380.72317 0 1040800 -380.72317 -380.72317 -1.2687909e-05 -1.9357601e-05 -2.3012002e-05 4.3058751e-06 -380.72317 0 1040900 -380.72317 -380.72317 8.2359801e-10 1.999512e-09 -1.9434287e-09 2.4147107e-09 -380.72317 0 1040912 -380.72317 -380.72317 -2.7300616e-09 -1.4861733e-09 -1.6438244e-09 -5.060187e-09 -380.72317 0 Loop time of 1.79733 on 1 procs for 983 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.722790306 -380.723169562 -380.723169562 Force two-norm initial, final = 0.644308 5.82164e-12 Force max component initial, final = 0.555321 4.41676e-12 Final line search alpha, max atom move = 1 4.41676e-12 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5717 | 1.5717 | 1.5717 | 0.0 | 87.45 Neigh | 0.06628 | 0.06628 | 0.06628 | 0.0 | 3.69 Comm | 0.04163 | 0.04163 | 0.04163 | 0.0 | 2.32 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.0010757 | 0.0010757 | 0.0010757 | 0.0 | 0.06 Other | | 0.1164 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 94 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1040912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040912 -380.73359 -380.73359 -110.13106 -554.76435 308.86673 -84.495569 -380.73359 0 1041000 -380.73376 -380.73376 0.5322539 -2.0481251 0.45361592 3.1912708 -380.73376 0 1041100 -380.73376 -380.73376 -0.7937749 -1.0657568 -0.22823018 -1.0873377 -380.73376 0 1041200 -380.73376 -380.73376 -0.010684059 0.010105254 -0.016103001 -0.026054431 -380.73376 0 1041221 -380.73376 -380.73376 0.0084567282 0.0086171677 0.0077517264 0.0090012905 -380.73376 0 Loop time of 0.539974 on 1 procs for 309 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.733591314 -380.733764846 -380.733764846 Force two-norm initial, final = 0.559372 1.47859e-05 Force max component initial, final = 0.484181 7.85552e-06 Final line search alpha, max atom move = 1 7.85552e-06 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48222 | 0.48222 | 0.48222 | 0.0 | 89.31 Neigh | 0.010006 | 0.010006 | 0.010006 | 0.0 | 1.85 Comm | 0.011958 | 0.011958 | 0.011958 | 0.0 | 2.21 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.06 Other | | 0.0354 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 1041221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041221 -380.71948 -380.71948 45.804642 -354.64422 386.35176 105.70639 -380.71948 0 1041300 -380.71961 -380.71961 3.9473025 7.8354224 3.0751116 0.93137351 -380.71961 0 1041400 -380.71961 -380.71961 -0.27190437 -0.036566709 -0.30820853 -0.47093787 -380.71961 0 1041500 -380.71961 -380.71961 -0.039635089 -0.1638076 0.086985292 -0.042082959 -380.71961 0 1041600 -380.71961 -380.71961 -0.0049535728 -0.0026553259 -0.0073972397 -0.0048081527 -380.71961 0 1041700 -380.71961 -380.71961 8.6144474e-09 -5.3713556e-09 1.0455136e-08 2.0759562e-08 -380.71961 0 1041800 -380.71961 -380.71961 4.897426e-09 -5.5310463e-09 1.1348016e-08 8.8753084e-09 -380.71961 0 1041874 -380.71961 -380.71961 2.7221415e-09 -8.994951e-10 9.3070892e-09 -2.4116968e-10 -380.71961 0 Loop time of 1.14994 on 1 procs for 653 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.719479289 -380.719610505 -380.719610505 Force two-norm initial, final = 0.467159 8.48206e-12 Force max component initial, final = 0.33717 8.12026e-12 Final line search alpha, max atom move = 1 8.12026e-12 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0362 | 1.0362 | 1.0362 | 0.0 | 90.11 Neigh | 0.01132 | 0.01132 | 0.01132 | 0.0 | 0.98 Comm | 0.025104 | 0.025104 | 0.025104 | 0.0 | 2.18 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.01 Modify | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 0.06 Other | | 0.07642 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 1041874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041874 -380.68207 -380.68207 198.18898 -126.36562 443.86446 277.06811 -380.68207 0 1041900 -380.68228 -380.68228 -2.1791606 1.0097048 -1.3329076 -6.2142789 -380.68228 0 1042000 -380.6823 -380.6823 1.129251 4.7865143 1.1734409 -2.5722022 -380.6823 0 1042100 -380.6823 -380.6823 -0.68718681 0.19108554 -1.753158 -0.49948798 -380.6823 0 1042200 -380.68231 -380.68231 0.29396937 -0.43781175 -0.37673813 1.696458 -380.68231 0 1042300 -380.68231 -380.68231 0.066821824 0.12753344 -0.043565822 0.11649785 -380.68231 0 1042400 -380.68231 -380.68231 -0.022438003 0.0059754089 -0.037760935 -0.035528482 -380.68231 0 1042500 -380.68231 -380.68231 0.0036285814 0.015154908 -0.013787646 0.0095184823 -380.68231 0 1042506 -380.68231 -380.68231 0.00085904627 -0.0055835361 0.0054827936 0.0026778813 -380.68231 0 Loop time of 1.08355 on 1 procs for 632 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.682069112 -380.68230555 -380.68230555 Force two-norm initial, final = 0.471371 9.48486e-06 Force max component initial, final = 0.387374 4.87452e-06 Final line search alpha, max atom move = 1 4.87452e-06 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97135 | 0.97135 | 0.97135 | 0.0 | 89.65 Neigh | 0.017557 | 0.017557 | 0.017557 | 0.0 | 1.62 Comm | 0.023804 | 0.023804 | 0.023804 | 0.0 | 2.20 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 0.06 Other | | 0.07003 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 1042506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042506 -380.62598 -380.62598 321.69542 45.987864 466.62848 452.46993 -380.62598 0 1042600 -380.62658 -380.62658 -9.7474866 -7.0367503 -9.8220258 -12.383684 -380.62658 0 1042700 -380.62658 -380.62658 1.0391735 1.1146759 0.37879704 1.6240476 -380.62658 0 1042800 -380.62658 -380.62658 0.027070481 -0.16675588 0.17852006 0.069447266 -380.62658 0 1042900 -380.62658 -380.62658 0.0070953347 -0.019784167 0.018314848 0.022755323 -380.62658 0 1043000 -380.62658 -380.62658 0.00010224793 9.6448602e-05 7.7910125e-05 0.00013238507 -380.62658 0 1043100 -380.62658 -380.62658 1.0761175e-06 3.2290881e-06 9.830664e-07 -9.8380211e-07 -380.62658 0 1043200 -380.62658 -380.62658 2.0530079e-08 2.5562123e-08 1.0322397e-08 2.5705718e-08 -380.62658 0 1043300 -380.62658 -380.62658 -3.2917374e-09 -1.1844308e-08 7.3106317e-09 -5.3415357e-09 -380.62658 0 1043314 -380.62658 -380.62658 1.3221237e-09 1.5424211e-09 -3.1950202e-10 2.743452e-09 -380.62658 0 Loop time of 1.44817 on 1 procs for 808 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.625982979 -380.626581313 -380.626581313 Force two-norm initial, final = 0.57363 4.05347e-12 Force max component initial, final = 0.407295 2.39479e-12 Final line search alpha, max atom move = 1 2.39479e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2923 | 1.2923 | 1.2923 | 0.0 | 89.23 Neigh | 0.02628 | 0.02628 | 0.02628 | 0.0 | 1.81 Comm | 0.032696 | 0.032696 | 0.032696 | 0.0 | 2.26 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.06 Other | | 0.09586 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36066 ave 36066 max 36066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36066 Ave neighs/atom = 310.914 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 : 1043314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043314 -380.56002 -380.56002 355.02972 34.888111 433.22346 596.9776 -380.56002 0 1043400 -380.56122 -380.56122 -0.33992749 -12.220793 -6.1494211 17.350431 -380.56122 0 1043500 -380.56123 -380.56123 0.39288134 1.2825497 2.0578888 -2.1617945 -380.56123 0 1043600 -380.56123 -380.56123 -0.089769882 0.37727722 -0.13702528 -0.50956159 -380.56123 0 1043700 -380.56123 -380.56123 -0.011309417 0.063216362 0.028744505 -0.12588912 -380.56123 0 1043800 -380.56123 -380.56123 -0.00091247693 -0.00011704303 -0.0008797147 -0.0017406731 -380.56123 0 1043900 -380.56123 -380.56123 -5.4383316e-06 -9.7604985e-06 3.7604655e-05 -4.4159152e-05 -380.56123 0 1043984 -380.56123 -380.56123 -7.3439358e-08 1.2653739e-08 -1.0528281e-07 -1.27689e-07 -380.56123 0 Loop time of 1.20389 on 1 procs for 670 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.560020735 -380.561228298 -380.561228298 Force two-norm initial, final = 0.654231 3.55405e-10 Force max component initial, final = 0.521183 1.1148e-10 Final line search alpha, max atom move = 1 1.1148e-10 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0472 | 1.0472 | 1.0472 | 0.0 | 86.99 Neigh | 0.051026 | 0.051026 | 0.051026 | 0.0 | 4.24 Comm | 0.0279 | 0.0279 | 0.0279 | 0.0 | 2.32 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.06 Other | | 0.07686 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36046 ave 36046 max 36046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36046 Ave neighs/atom = 310.741 Neighbor list builds = 74 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1043984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043984 -380.49297 -380.49297 237.36917 -225.61137 346.57854 591.14035 -380.49297 0 1044000 -380.4941 -380.4941 102.00982 73.95409 209.07094 23.004427 -380.4941 0 1044100 -380.49428 -380.49428 2.2802645 6.5229503 4.5649944 -4.2471513 -380.49428 0 1044200 -380.49428 -380.49428 0.58785989 0.84074012 0.65875408 0.26408546 -380.49428 0 1044300 -380.49428 -380.49428 -0.046499015 -0.0098936418 -0.10767952 -0.021923888 -380.49428 0 1044400 -380.49428 -380.49428 7.524356e-05 0.00089150222 -0.00056781812 -9.7953415e-05 -380.49428 0 1044500 -380.49428 -380.49428 -1.9104456e-07 -3.9685383e-07 3.0416695e-07 -4.8044679e-07 -380.49428 0 1044600 -380.49428 -380.49428 -3.0686613e-08 8.5712229e-10 -4.4137731e-08 -4.8779229e-08 -380.49428 0 1044664 -380.49428 -380.49428 6.6202409e-09 3.8867035e-09 1.2954441e-08 3.0195779e-09 -380.49428 0 Loop time of 1.27696 on 1 procs for 680 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.492965751 -380.494278215 -380.494278215 Force two-norm initial, final = 0.640137 1.32574e-11 Force max component initial, final = 0.516215 1.13131e-11 Final line search alpha, max atom move = 1 1.13131e-11 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0931 | 1.0931 | 1.0931 | 0.0 | 85.60 Neigh | 0.070612 | 0.070612 | 0.070612 | 0.0 | 5.53 Comm | 0.030543 | 0.030543 | 0.030543 | 0.0 | 2.39 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.06 Other | | 0.08179 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36038 ave 36038 max 36038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36038 Ave neighs/atom = 310.672 Neighbor list builds = 100 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1044664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044664 -380.43026 -380.43026 85.191339 -474.01473 248.41691 481.17184 -380.43026 0 1044700 -380.43109 -380.43109 32.669924 25.78843 48.976492 23.244849 -380.43109 0 1044800 -380.4312 -380.4312 -3.2575622 -6.0315529 -5.2041419 1.4630083 -380.4312 0 1044900 -380.4312 -380.4312 0.10958944 0.094425117 0.070851212 0.16349199 -380.4312 0 1045000 -380.4312 -380.4312 0.16514126 0.35206235 -0.18551734 0.32887877 -380.4312 0 1045100 -380.4312 -380.4312 0.0015169258 -0.00063329996 0.0060636644 -0.00087958699 -380.4312 0 1045200 -380.4312 -380.4312 8.7347371e-06 3.0389053e-05 -7.1057633e-06 2.9209216e-06 -380.4312 0 1045300 -380.4312 -380.4312 -1.0617827e-07 -1.5173662e-07 -8.2000669e-08 -8.4797505e-08 -380.4312 0 1045341 -380.4312 -380.4312 -2.4620966e-08 1.8889356e-08 -1.3306581e-08 -7.9445671e-08 -380.4312 0 Loop time of 1.21578 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 = -380.430257619 -380.431202071 -380.431202071 Force two-norm initial, final = 0.634891 7.27099e-11 Force max component initial, final = 0.420259 6.93752e-11 Final line search alpha, max atom move = 1 6.93752e-11 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0745 | 1.0745 | 1.0745 | 0.0 | 88.38 Neigh | 0.03211 | 0.03211 | 0.03211 | 0.0 | 2.64 Comm | 0.027731 | 0.027731 | 0.027731 | 0.0 | 2.28 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.06 Other | | 0.08052 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35982 ave 35982 max 35982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35982 Ave neighs/atom = 310.19 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 : 1045341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045341 -380.37889 -380.37889 23.314665 -452.49497 160.53348 361.90549 -380.37889 0 1045400 -380.37943 -380.37943 3.4611565 13.311486 9.3255495 -12.253566 -380.37943 0 1045500 -380.37944 -380.37944 -0.66968207 -0.068356616 -2.34937 0.40868044 -380.37944 0 1045600 -380.37944 -380.37944 -0.083319442 -0.013228709 -0.091023421 -0.14570619 -380.37944 0 1045700 -380.37944 -380.37944 -0.0025186587 0.0020424488 -0.010933243 0.0013348181 -380.37944 0 1045784 -380.37944 -380.37944 3.3730302e-05 3.6746296e-05 2.0883632e-05 4.3560978e-05 -380.37944 0 Loop time of 0.744201 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 = -380.378892376 -380.379442986 -380.379442986 Force two-norm initial, final = 0.529039 2.27185e-07 Force max component initial, final = 0.395245 4.78442e-08 Final line search alpha, max atom move = 1 4.78442e-08 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65574 | 0.65574 | 0.65574 | 0.0 | 88.11 Neigh | 0.024019 | 0.024019 | 0.024019 | 0.0 | 3.23 Comm | 0.016942 | 0.016942 | 0.016942 | 0.0 | 2.28 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00043154 | 0.00043154 | 0.00043154 | 0.0 | 0.06 Other | | 0.04698 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 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 : 1045784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045784 -380.34756 -380.34756 6.7066266 -265.67847 70.12569 215.67266 -380.34756 0 1045800 -380.34772 -380.34772 -4.197122 -18.105373 -9.025723 14.53973 -380.34772 0 1045900 -380.34775 -380.34775 -0.10767463 -0.15027337 0.018220387 -0.19097091 -380.34775 0 1046000 -380.34775 -380.34775 0.014629145 0.0028618555 0.039139759 0.0018858213 -380.34775 0 1046100 -380.34775 -380.34775 -0.0024480378 -0.0034647456 -0.010795878 0.0069165102 -380.34775 0 1046200 -380.34775 -380.34775 -0.0013873793 0.013177052 -0.010585835 -0.0067533554 -380.34775 0 1046300 -380.34775 -380.34775 -8.5290838e-05 -9.0678106e-05 -4.0696941e-05 -0.00012449747 -380.34775 0 1046312 -380.34775 -380.34775 -1.8043203e-07 5.5804132e-05 8.5321352e-06 -6.4877563e-05 -380.34775 0 Loop time of 0.905979 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 = -380.347560883 -380.347753003 -380.347753003 Force two-norm initial, final = 0.307158 1.793e-07 Force max component initial, final = 0.232075 5.6665e-08 Final line search alpha, max atom move = 1 5.6665e-08 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80553 | 0.80553 | 0.80553 | 0.0 | 88.91 Neigh | 0.021291 | 0.021291 | 0.021291 | 0.0 | 2.35 Comm | 0.02034 | 0.02034 | 0.02034 | 0.0 | 2.25 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.06 Other | | 0.05811 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 1046312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046312 -380.34156 -380.34156 -15.516522 -37.161869 -29.470855 20.083158 -380.34156 0 1046400 -380.34159 -380.34159 -0.99284117 -6.7835886 0.020485739 3.7845793 -380.34159 0 1046500 -380.34159 -380.34159 -0.24180004 -2.5474005 0.49896388 1.3230365 -380.34159 0 1046600 -380.34159 -380.34159 -0.012519921 -0.055904153 -0.33362159 0.35196598 -380.34159 0 1046700 -380.34159 -380.34159 -0.013706827 -0.025521046 -0.027837686 0.012238251 -380.34159 0 1046746 -380.34159 -380.34159 -0.011295421 -0.010122697 -0.0048649956 -0.018898571 -380.34159 0 Loop time of 0.734476 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 = -380.341563918 -380.341594853 -380.341594853 Force two-norm initial, final = 0.047451 3.06868e-05 Force max component initial, final = 0.0324622 1.65081e-05 Final line search alpha, max atom move = 1 1.65081e-05 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66189 | 0.66189 | 0.66189 | 0.0 | 90.12 Neigh | 0.0076745 | 0.0076745 | 0.0076745 | 0.0 | 1.04 Comm | 0.016272 | 0.016272 | 0.016272 | 0.0 | 2.22 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.06 Other | | 0.04811 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 1046746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046746 -380.36088 -380.36088 -52.491212 181.58093 -132.53263 -206.52194 -380.36088 0 1046800 -380.36111 -380.36111 0.33826952 -14.394977 3.6783933 11.731392 -380.36111 0 1046900 -380.36112 -380.36112 -0.30605539 -2.2714307 -0.24684499 1.6001095 -380.36112 0 1047000 -380.36112 -380.36112 0.053488325 0.27393143 -0.053422386 -0.06004407 -380.36112 0 1047100 -380.36112 -380.36112 3.2629252e-05 6.96626e-05 4.7579678e-05 -1.9354522e-05 -380.36112 0 1047200 -380.36112 -380.36112 -1.0287234e-05 -1.098191e-05 -9.2204961e-06 -1.0659296e-05 -380.36112 0 1047265 -380.36112 -380.36112 2.8134235e-08 4.7278674e-08 7.8628028e-09 2.9261229e-08 -380.36112 0 Loop time of 0.91205 on 1 procs for 519 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.36088372 -380.361115658 -380.361115658 Force two-norm initial, final = 0.270417 5.07573e-11 Force max component initial, final = 0.180402 4.12919e-11 Final line search alpha, max atom move = 1 4.12919e-11 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81621 | 0.81621 | 0.81621 | 0.0 | 89.49 Neigh | 0.014099 | 0.014099 | 0.014099 | 0.0 | 1.55 Comm | 0.020516 | 0.020516 | 0.020516 | 0.0 | 2.25 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00053573 | 0.00053573 | 0.00053573 | 0.0 | 0.06 Other | | 0.06057 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1047265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047265 -380.40089 -380.40089 -106.27293 332.7197 -232.14655 -419.39195 -380.40089 0 1047300 -380.40157 -380.40157 8.9627312 4.5035887 1.2859959 21.098609 -380.40157 0 1047400 -380.40161 -380.40161 -8.6870866 -3.7816152 -12.665114 -9.6145304 -380.40161 0 1047500 -380.40161 -380.40161 0.41578654 -0.28305217 0.25584858 1.2745632 -380.40161 0 1047600 -380.40161 -380.40161 -0.022443749 -0.085452759 0.28924043 -0.27111891 -380.40161 0 1047700 -380.40161 -380.40161 6.6384647e-05 8.6966969e-05 0.00015708644 -4.4899467e-05 -380.40161 0 1047800 -380.40161 -380.40161 4.0587224e-06 1.3118957e-05 2.9930155e-05 -3.0872944e-05 -380.40161 0 1047900 -380.40161 -380.40161 2.6006608e-08 1.5760715e-08 4.4640115e-08 1.7618995e-08 -380.40161 0 1048000 -380.40161 -380.40161 -3.0579483e-08 -3.0993685e-08 -2.519207e-08 -3.5552693e-08 -380.40161 0 1048016 -380.40161 -380.40161 1.2807685e-09 4.5427589e-10 -1.902591e-09 5.2906206e-09 -380.40161 0 Loop time of 1.36674 on 1 procs for 751 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.400889954 -380.401610521 -380.401610521 Force two-norm initial, final = 0.515604 5.42837e-12 Force max component initial, final = 0.366329 4.62182e-12 Final line search alpha, max atom move = 1 4.62182e-12 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1772 | 1.1772 | 1.1772 | 0.0 | 86.13 Neigh | 0.06684 | 0.06684 | 0.06684 | 0.0 | 4.89 Comm | 0.032909 | 0.032909 | 0.032909 | 0.0 | 2.41 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.01 Modify | 0.00083017 | 0.00083017 | 0.00083017 | 0.0 | 0.06 Other | | 0.08874 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048016 -380.4551 -380.4551 -221.00174 274.74694 -335.48389 -602.26825 -380.4551 0 1048100 -380.45641 -380.45641 32.752963 35.157764 6.0587656 57.04236 -380.45641 0 1048200 -380.45642 -380.45642 -0.3537151 -0.68412486 0.14825607 -0.52527653 -380.45642 0 1048300 -380.45642 -380.45642 0.053135801 0.054038576 0.062376096 0.042992732 -380.45642 0 1048400 -380.45642 -380.45642 -0.0021073626 -0.017084792 0.0051013742 0.0056613302 -380.45642 0 1048500 -380.45642 -380.45642 0.0013254285 0.0012588414 0.00033117889 0.0023862654 -380.45642 0 1048600 -380.45642 -380.45642 1.4008893e-05 -3.876917e-05 5.2906495e-05 2.7889355e-05 -380.45642 0 1048700 -380.45642 -380.45642 8.8782565e-08 3.2772329e-07 1.5365699e-09 -6.291217e-08 -380.45642 0 1048800 -380.45642 -380.45642 -4.2342488e-10 3.8041011e-09 2.6253055e-09 -7.6996813e-09 -380.45642 0 1048806 -380.45642 -380.45642 -1.5154965e-08 -6.6093125e-09 -2.098881e-08 -1.7866774e-08 -380.45642 0 Loop time of 1.3679 on 1 procs for 790 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.455103394 -380.456421983 -380.456421983 Force two-norm initial, final = 0.657414 2.72141e-11 Force max component initial, final = 0.526014 1.83303e-11 Final line search alpha, max atom move = 1 1.83303e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1977 | 1.1977 | 1.1977 | 0.0 | 87.56 Neigh | 0.046982 | 0.046982 | 0.046982 | 0.0 | 3.43 Comm | 0.032317 | 0.032317 | 0.032317 | 0.0 | 2.36 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00080585 | 0.00080585 | 0.00080585 | 0.0 | 0.06 Other | | 0.0899 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35962 ave 35962 max 35962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35962 Ave neighs/atom = 310.017 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 : 1048806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048806 -380.51825 -380.51825 -362.75678 56.115826 -440.86398 -703.52219 -380.51825 0 1048900 -380.51985 -380.51985 2.8307013 0.55116121 4.1781633 3.7627793 -380.51985 0 1049000 -380.51986 -380.51986 -0.43047452 -3.4854267 2.3287078 -0.13470457 -380.51986 0 1049100 -380.51986 -380.51986 0.8735069 1.1231342 0.35608538 1.1413012 -380.51986 0 1049200 -380.51986 -380.51986 -0.3990117 -0.45021846 -0.17109624 -0.57572038 -380.51986 0 1049300 -380.51986 -380.51986 -0.13256299 -0.11145137 -0.21067081 -0.075566802 -380.51986 0 1049400 -380.51986 -380.51986 -0.0080823689 0.0089492099 -0.034806574 0.001610257 -380.51986 0 1049500 -380.51986 -380.51986 -0.001707285 -0.0014371564 -0.0024991423 -0.0011855564 -380.51986 0 1049600 -380.51986 -380.51986 1.425228e-07 5.3988596e-08 5.1416048e-07 -1.4058067e-07 -380.51986 0 1049700 -380.51986 -380.51986 -9.7130079e-09 -1.1658216e-09 5.321878e-08 -8.1191982e-08 -380.51986 0 1049800 -380.51986 -380.51986 -4.2550171e-10 -2.4655766e-10 -2.0651935e-10 -8.2342811e-10 -380.51986 0 1049833 -380.51986 -380.51986 -1.3804569e-09 -6.2778361e-10 -6.5255123e-11 -3.4483319e-09 -380.51986 0 Loop time of 1.732 on 1 procs for 1027 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.518249651 -380.519860546 -380.519860546 Force two-norm initial, final = 0.737916 3.38558e-12 Force max component initial, final = 0.614339 3.01125e-12 Final line search alpha, max atom move = 1 3.01125e-12 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5342 | 1.5342 | 1.5342 | 0.0 | 88.58 Neigh | 0.0425 | 0.0425 | 0.0425 | 0.0 | 2.45 Comm | 0.040102 | 0.040102 | 0.040102 | 0.0 | 2.32 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.01 Modify | 0.0011652 | 0.0011652 | 0.0011652 | 0.0 | 0.07 Other | | 0.1138 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1049833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049833 -380.58259 -380.58259 -382.70424 -18.630821 -517.53001 -611.9519 -380.58259 0 1049900 -380.58361 -380.58361 16.555978 33.162938 -24.766865 41.27186 -380.58361 0 1050000 -380.58364 -380.58364 5.5444854 19.110125 -11.418905 8.9422365 -380.58364 0 1050100 -380.58364 -380.58364 1.5064425 1.6817145 0.34087978 2.4967333 -380.58364 0 1050200 -380.58365 -380.58365 -0.12701342 -0.21640491 -0.24400337 0.079368017 -380.58365 0 1050300 -380.58365 -380.58365 0.54100917 0.57496787 0.39915216 0.64890748 -380.58365 0 1050400 -380.58365 -380.58365 0.021546015 0.015305171 0.053282851 -0.0039499753 -380.58365 0 1050500 -380.58365 -380.58365 -0.092311819 -0.19249893 -0.022368651 -0.06206788 -380.58365 0 1050600 -380.58365 -380.58365 0.0007069234 0.0089694272 -0.026199692 0.019351034 -380.58365 0 1050700 -380.58365 -380.58365 -1.9284729e-06 -2.6357053e-06 -8.1669602e-07 -2.3330173e-06 -380.58365 0 1050800 -380.58365 -380.58365 8.8772052e-10 6.2472678e-09 -2.57639e-09 -1.0077162e-09 -380.58365 0 1050808 -380.58365 -380.58365 1.0453478e-08 8.9353297e-09 1.7980774e-08 4.4443306e-09 -380.58365 0 Loop time of 1.77095 on 1 procs for 975 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.582587527 -380.583645115 -380.583645115 Force two-norm initial, final = 0.707831 1.98435e-11 Force max component initial, final = 0.53424 1.56966e-11 Final line search alpha, max atom move = 1 1.56966e-11 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5271 | 1.5271 | 1.5271 | 0.0 | 86.23 Neigh | 0.082192 | 0.082192 | 0.082192 | 0.0 | 4.64 Comm | 0.042936 | 0.042936 | 0.042936 | 0.0 | 2.42 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.01 Modify | 0.0011013 | 0.0011013 | 0.0011013 | 0.0 | 0.06 Other | | 0.1173 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 Neighbor list builds = 112 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1050808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050808 -380.6349 -380.6349 -258.954 145.96472 -532.18352 -390.64319 -380.6349 0 1050900 -380.63532 -380.63532 0.91254918 2.6669709 0.16607868 -0.095402031 -380.63532 0 1051000 -380.63532 -380.63532 0.075780712 -0.37536536 -0.1631954 0.7659029 -380.63532 0 1051100 -380.63532 -380.63532 -0.03340953 -0.097182539 -0.054484612 0.051438562 -380.63532 0 1051200 -380.63532 -380.63532 0.0038646893 -0.017491665 0.072204829 -0.043119096 -380.63532 0 1051300 -380.63532 -380.63532 0.0095989815 0.014698115 0.0097072157 0.0043916137 -380.63532 0 1051400 -380.63532 -380.63532 -0.0048808161 -0.0078116773 -0.018418495 0.011587724 -380.63532 0 1051500 -380.63532 -380.63532 0.0010656146 0.00018307523 0.0027144254 0.00029934333 -380.63532 0 1051600 -380.63532 -380.63532 -2.6909357e-06 -2.0589819e-06 -4.3035178e-06 -1.7103074e-06 -380.63532 0 1051700 -380.63532 -380.63532 7.974823e-09 -2.4730205e-08 -5.0283037e-08 9.8937711e-08 -380.63532 0 1051717 -380.63532 -380.63532 -1.6124839e-08 -1.4581214e-08 -7.8917904e-09 -2.5901512e-08 -380.63532 0 Loop time of 1.58625 on 1 procs for 909 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.634899742 -380.63531778 -380.63531778 Force two-norm initial, final = 0.592987 2.99808e-11 Force max component initial, final = 0.464486 2.26055e-11 Final line search alpha, max atom move = 1 2.26055e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.412 | 1.412 | 1.412 | 0.0 | 89.01 Neigh | 0.026934 | 0.026934 | 0.026934 | 0.0 | 1.70 Comm | 0.036791 | 0.036791 | 0.036791 | 0.0 | 2.32 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.01 Modify | 0.00098705 | 0.00098705 | 0.00098705 | 0.0 | 0.06 Other | | 0.1094 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 Neighbor list builds = 36 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 : 1051717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051717 -380.66454 -380.66454 -101.05918 371.24227 -498.47866 -175.94115 -380.66454 0 1051800 -380.66474 -380.66474 0.34392868 0.93020797 0.2073409 -0.10576284 -380.66474 0 1051900 -380.66474 -380.66474 -0.56633779 -0.63019028 -0.51708096 -0.55174213 -380.66474 0 1052000 -380.66474 -380.66474 0.065123088 0.10898246 0.039086188 0.047300617 -380.66474 0 1052100 -380.66474 -380.66474 -0.004981741 -0.0056611377 -0.0046524487 -0.0046316366 -380.66474 0 1052200 -380.66474 -380.66474 -9.2707283e-07 -4.7612342e-06 -8.2925861e-06 1.0272602e-05 -380.66474 0 1052300 -380.66474 -380.66474 1.2454466e-08 -5.6313857e-08 5.6369598e-08 3.7307657e-08 -380.66474 0 1052400 -380.66474 -380.66474 -1.5928982e-10 9.3599556e-10 8.8153854e-10 -2.2954036e-09 -380.66474 0 1052477 -380.66474 -380.66474 2.4350187e-09 9.955052e-10 -2.4988853e-09 8.8084363e-09 -380.66474 0 Loop time of 1.27007 on 1 procs for 760 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.664539345 -380.664743758 -380.664743758 Force two-norm initial, final = 0.56424 8.37002e-12 Force max component initial, final = 0.434999 7.68663e-12 Final line search alpha, max atom move = 1 7.68663e-12 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1491 | 1.1491 | 1.1491 | 0.0 | 90.48 Neigh | 0.0048907 | 0.0048907 | 0.0048907 | 0.0 | 0.39 Comm | 0.028429 | 0.028429 | 0.028429 | 0.0 | 2.24 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.06 Other | | 0.08674 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 1052477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052477 -380.66678 -380.66678 56.831961 570.84659 -434.03655 33.685837 -380.66678 0 1052500 -380.66697 -380.66697 -5.275192 -6.0434944 -5.8098079 -3.9722735 -380.66697 0 1052600 -380.66697 -380.66697 -1.8719825 -2.2968868 -0.83794653 -2.4811143 -380.66697 0 1052700 -380.66697 -380.66697 -0.59566162 -0.56294449 -1.0489031 -0.17513731 -380.66697 0 1052800 -380.66697 -380.66697 -0.33876358 -0.32582921 -0.17330028 -0.51716123 -380.66697 0 1052900 -380.66698 -380.66698 -0.0016649685 0.1741953 -0.14079069 -0.038399521 -380.66698 0 1053000 -380.66698 -380.66698 -0.0050390009 -0.014527096 0.0058262275 -0.0064161346 -380.66698 0 1053100 -380.66698 -380.66698 -0.0021924719 -0.00095760614 -0.0029602353 -0.0026595742 -380.66698 0 1053200 -380.66698 -380.66698 -2.8739929e-05 -2.6868905e-05 -3.234988e-05 -2.7001003e-05 -380.66698 0 1053300 -380.66698 -380.66698 -7.0203436e-09 6.7126117e-09 -1.2504894e-08 -1.5268748e-08 -380.66698 0 1053344 -380.66698 -380.66698 1.1386522e-09 6.4106463e-09 -1.1963477e-08 8.968787e-09 -380.66698 0 Loop time of 1.44105 on 1 procs for 867 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.666778732 -380.666975002 -380.666975002 Force two-norm initial, final = 0.626607 1.4871e-11 Force max component initial, final = 0.498119 1.04435e-11 Final line search alpha, max atom move = 1 1.04435e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3052 | 1.3052 | 1.3052 | 0.0 | 90.57 Neigh | 0.0036922 | 0.0036922 | 0.0036922 | 0.0 | 0.26 Comm | 0.03199 | 0.03199 | 0.03199 | 0.0 | 2.22 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.00088477 | 0.00088477 | 0.00088477 | 0.0 | 0.06 Other | | 0.0991 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 1053344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053344 -380.64022 -380.64022 186.96532 679.98051 -355.97914 236.89458 -380.64022 0 1053400 -380.64054 -380.64054 -5.9046287 -4.0667148 -3.8237753 -9.8233961 -380.64054 0 1053500 -380.64054 -380.64054 1.1819503 3.4649416 0.39003135 -0.30912208 -380.64054 0 1053600 -380.64054 -380.64054 0.089341099 0.097766485 0.10425283 0.066003977 -380.64054 0 1053700 -380.64054 -380.64054 -0.000782427 -0.0086361943 -0.013399206 0.01968812 -380.64054 0 1053800 -380.64054 -380.64054 1.0285368e-05 9.1739085e-06 2.7304412e-05 -5.6222166e-06 -380.64054 0 1053900 -380.64054 -380.64054 1.5962528e-05 2.3034372e-05 1.9435972e-05 5.4172406e-06 -380.64054 0 1054000 -380.64054 -380.64054 -4.7971027e-07 -6.977751e-07 -1.1391032e-06 3.9774746e-07 -380.64054 0 1054100 -380.64054 -380.64054 -4.8452886e-08 -8.3040506e-08 -7.3046531e-11 -6.2245107e-08 -380.64054 0 1054171 -380.64054 -380.64054 -1.4806514e-08 -2.7999193e-08 -1.4981174e-08 -1.439174e-09 -380.64054 0 Loop time of 1.39651 on 1 procs for 827 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.640218843 -380.640543739 -380.640543739 Force two-norm initial, final = 0.701841 2.91875e-11 Force max component initial, final = 0.593371 2.44254e-11 Final line search alpha, max atom move = 1 2.44254e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2507 | 1.2507 | 1.2507 | 0.0 | 89.56 Neigh | 0.018856 | 0.018856 | 0.018856 | 0.0 | 1.35 Comm | 0.031636 | 0.031636 | 0.031636 | 0.0 | 2.27 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 0.06 Other | | 0.09433 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 1054171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054171 -380.58513 -380.58513 257.14265 648.39691 -283.99626 407.02729 -380.58513 0 1054200 -380.58566 -380.58566 68.590317 81.367452 67.425077 56.978423 -380.58566 0 1054300 -380.5857 -380.5857 -6.2067891 -5.00405 -7.2309306 -6.3853867 -380.5857 0 1054400 -380.5857 -380.5857 -0.71888104 1.4303888 1.9483516 -5.5353835 -380.5857 0 1054500 -380.5857 -380.5857 -0.85322987 -1.0528646 -1.2040197 -0.30280535 -380.5857 0 1054600 -380.5857 -380.5857 0.028544335 0.27596986 -0.0054037356 -0.18493312 -380.5857 0 1054700 -380.5857 -380.5857 -0.0080942232 -0.0015940544 -0.0085948307 -0.014093784 -380.5857 0 1054800 -380.5857 -380.5857 9.3529791e-05 0.00010681237 0.00013126447 4.2512532e-05 -380.5857 0 1054900 -380.5857 -380.5857 -2.300011e-09 -4.0690819e-07 -1.150597e-06 1.5506052e-06 -380.5857 0 1055000 -380.5857 -380.5857 1.4005063e-10 -4.533117e-09 1.424992e-08 -9.2966513e-09 -380.5857 0 1055037 -380.5857 -380.5857 4.3664668e-09 1.6153249e-08 8.5830499e-10 -3.9121537e-09 -380.5857 0 Loop time of 1.50158 on 1 procs for 866 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.585131474 -380.585699638 -380.585699638 Force two-norm initial, final = 0.715312 1.57525e-11 Force max component initial, final = 0.56588 1.40947e-11 Final line search alpha, max atom move = 1 1.40947e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3248 | 1.3248 | 1.3248 | 0.0 | 88.23 Neigh | 0.03922 | 0.03922 | 0.03922 | 0.0 | 2.61 Comm | 0.035197 | 0.035197 | 0.035197 | 0.0 | 2.34 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.01 Modify | 0.00097322 | 0.00097322 | 0.00097322 | 0.0 | 0.06 Other | | 0.1012 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 1055037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055037 -380.50273 -380.50273 255.82011 481.18064 -240.41948 526.69917 -380.50273 0 1055100 -380.50358 -380.50358 29.938169 26.505909 27.532607 35.775991 -380.50358 0 1055200 -380.50361 -380.50361 -0.71953627 -2.9907399 0.13112935 0.70100176 -380.50361 0 1055300 -380.50361 -380.50361 -0.28057699 -1.2688462 0.16748884 0.2596264 -380.50361 0 1055400 -380.50361 -380.50361 0.12225442 0.10122828 0.25275834 0.012776635 -380.50361 0 1055500 -380.50361 -380.50361 -0.085624864 -0.096858368 -0.023689378 -0.13632685 -380.50361 0 1055600 -380.50361 -380.50361 -4.1160815e-05 7.5585399e-05 4.4613604e-05 -0.00024368145 -380.50361 0 1055700 -380.50361 -380.50361 0.00022744118 0.00020031247 0.00025237693 0.00022963414 -380.50361 0 1055800 -380.50361 -380.50361 -5.3654637e-10 3.7418875e-10 2.6807661e-09 -4.6645939e-09 -380.50361 0 1055880 -380.50361 -380.50361 3.7995652e-09 2.6837142e-09 4.634238e-09 4.0807434e-09 -380.50361 0 Loop time of 1.48968 on 1 procs for 843 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.502730828 -380.503613652 -380.503613652 Force two-norm initial, final = 0.662822 6.47336e-12 Force max component initial, final = 0.459751 4.04706e-12 Final line search alpha, max atom move = 1 4.04706e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2692 | 1.2692 | 1.2692 | 0.0 | 85.20 Neigh | 0.08637 | 0.08637 | 0.08637 | 0.0 | 5.80 Comm | 0.036759 | 0.036759 | 0.036759 | 0.0 | 2.47 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00092864 | 0.00092864 | 0.00092864 | 0.0 | 0.06 Other | | 0.09629 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 Neighbor list builds = 120 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1055880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055880 -380.39458 -380.39458 187.5194 212.02199 -233.9036 584.43982 -380.39458 0 1055900 -380.39553 -380.39553 -66.15757 -130.80434 -82.556403 14.888029 -380.39553 0 1056000 -380.39573 -380.39573 -1.1780308 3.2635325 -7.3884013 0.59077642 -380.39573 0 1056100 -380.39573 -380.39573 0.75408108 1.9360604 1.020046 -0.69386316 -380.39573 0 1056200 -380.39573 -380.39573 0.015733049 -0.0011770622 0.0020334487 0.046342761 -380.39573 0 1056300 -380.39573 -380.39573 0.00074206629 -0.0268555 0.017435273 0.011646427 -380.39573 0 1056400 -380.39573 -380.39573 8.0022113e-05 0.00010646881 -3.1110164e-05 0.0001647077 -380.39573 0 1056500 -380.39573 -380.39573 1.173594e-06 9.2738077e-06 -1.2215285e-06 -4.5314973e-06 -380.39573 0 1056600 -380.39573 -380.39573 1.8450573e-07 4.6004704e-07 5.3472395e-07 -4.4125381e-07 -380.39573 0 1056694 -380.39573 -380.39573 4.4096286e-09 5.5937963e-09 1.0015012e-08 -2.3799223e-09 -380.39573 0 Loop time of 1.37457 on 1 procs for 814 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.394578377 -380.395732273 -380.395732273 Force two-norm initial, final = 0.589088 1.23713e-11 Force max component initial, final = 0.510248 8.74683e-12 Final line search alpha, max atom move = 1 8.74683e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2161 | 1.2161 | 1.2161 | 0.0 | 88.47 Neigh | 0.034021 | 0.034021 | 0.034021 | 0.0 | 2.48 Comm | 0.032185 | 0.032185 | 0.032185 | 0.0 | 2.34 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.02 Modify | 0.00085235 | 0.00085235 | 0.00085235 | 0.0 | 0.06 Other | | 0.09124 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5914 ave 5914 max 5914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 1056694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056694 -380.26336 -380.26336 121.83682 -48.931655 -205.96847 620.41059 -380.26336 0 1056700 -380.26433 -380.26433 49.332516 97.889222 192.99139 -142.88306 -380.26433 0 1056800 -380.26491 -380.26491 -17.802326 -7.0209524 -20.378104 -26.00792 -380.26491 0 1056900 -380.26491 -380.26491 -0.84335342 3.5399653 -4.2949619 -1.7750637 -380.26491 0 1057000 -380.26492 -380.26492 0.56375074 -0.40663855 0.14602541 1.9518654 -380.26492 0 1057100 -380.26492 -380.26492 0.014250303 0.032220427 -0.024603566 0.035134047 -380.26492 0 1057165 -380.26492 -380.26492 -0.042997404 -0.018260249 -0.074251806 -0.036480157 -380.26492 0 Loop time of 0.884409 on 1 procs for 471 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.263362072 -380.264915131 -380.264915131 Force two-norm initial, final = 0.585479 7.73049e-05 Force max component initial, final = 0.541736 6.48524e-05 Final line search alpha, max atom move = 1 6.48524e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74521 | 0.74521 | 0.74521 | 0.0 | 84.26 Neigh | 0.059103 | 0.059103 | 0.059103 | 0.0 | 6.68 Comm | 0.022033 | 0.022033 | 0.022033 | 0.0 | 2.49 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.06 Other | | 0.05745 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 Neighbor list builds = 77 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 : 1057165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057165 -380.11441 -380.11441 67.59825 -272.30048 -174.2059 649.30113 -380.11441 0 1057200 -380.1165 -380.1165 37.242132 97.47163 127.07722 -112.82245 -380.1165 0 1057300 -380.11667 -380.11667 8.629926 11.884695 8.6339309 5.3711519 -380.11667 0 1057400 -380.11667 -380.11667 -4.29142 -4.8247853 -2.0907738 -5.958701 -380.11667 0 1057500 -380.11667 -380.11667 -0.35388866 -0.56666243 -0.98803849 0.49303492 -380.11667 0 1057600 -380.11667 -380.11667 -0.11545778 -0.18135096 -0.057436221 -0.10758616 -380.11667 0 1057700 -380.11667 -380.11667 -0.020276552 -0.014669013 -0.015079219 -0.031081423 -380.11667 0 1057800 -380.11667 -380.11667 -0.026213264 -0.020933449 -0.040526122 -0.017180222 -380.11667 0 1057900 -380.11667 -380.11667 -0.00074873914 -0.0010693815 -0.000372364 -0.00080447186 -380.11667 0 1058000 -380.11667 -380.11667 -1.0097932e-07 -3.3250198e-06 -1.4520354e-06 4.4741173e-06 -380.11667 0 1058100 -380.11667 -380.11667 3.9753764e-08 5.4773602e-08 3.3976094e-08 3.0511595e-08 -380.11667 0 1058200 -380.11667 -380.11667 8.0178799e-09 4.9741452e-09 9.2243479e-09 9.8551466e-09 -380.11667 0 1058238 -380.11667 -380.11667 -7.3420327e-10 -6.3204081e-10 -1.1761892e-10 -1.4529501e-09 -380.11667 0 Loop time of 1.87881 on 1 procs for 1073 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.114412527 -380.116672094 -380.116672094 Force two-norm initial, final = 0.650842 2.00753e-12 Force max component initial, final = 0.567036 1.26851e-12 Final line search alpha, max atom move = 1 1.26851e-12 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6327 | 1.6327 | 1.6327 | 0.0 | 86.90 Neigh | 0.07597 | 0.07597 | 0.07597 | 0.0 | 4.04 Comm | 0.0447 | 0.0447 | 0.0447 | 0.0 | 2.38 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.01 Modify | 0.0011244 | 0.0011244 | 0.0011244 | 0.0 | 0.06 Other | | 0.1241 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 Neighbor list builds = 104 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 : 1058238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058238 -379.95458 -379.95458 22.966421 -433.00184 -158.49869 660.3998 -379.95458 0 1058300 -379.9576 -379.9576 -11.830317 -13.193949 -38.982883 16.685883 -379.9576 0 1058400 -379.9577 -379.9577 6.3838013 -0.40526917 4.629436 14.927237 -379.9577 0 1058500 -379.95771 -379.95771 -0.4074973 2.4432109 0.81758988 -4.4832927 -379.95771 0 1058600 -379.95771 -379.95771 -0.029154506 0.20368433 -0.20954192 -0.081605925 -379.95771 0 1058700 -379.95771 -379.95771 0.10166826 0.46807603 -0.17815198 0.015080729 -379.95771 0 1058800 -379.95771 -379.95771 0.085764385 0.13785736 0.044108119 0.075327675 -379.95771 0 1058900 -379.95771 -379.95771 0.031977218 0.045533113 0.022581241 0.027817299 -379.95771 0 1059000 -379.95771 -379.95771 0.00089926464 0.0015402978 0.00095583407 0.00020166204 -379.95771 0 1059066 -379.95771 -379.95771 1.5105576e-07 5.2159283e-07 7.5296198e-07 -8.2138754e-07 -379.95771 0 Loop time of 1.5594 on 1 procs for 828 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.954580614 -379.957712011 -379.957712011 Force two-norm initial, final = 0.725181 2.02371e-09 Force max component initial, final = 0.576804 7.1719e-10 Final line search alpha, max atom move = 1 7.1719e-10 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2792 | 1.2792 | 1.2792 | 0.0 | 82.03 Neigh | 0.14075 | 0.14075 | 0.14075 | 0.0 | 9.03 Comm | 0.040299 | 0.040299 | 0.040299 | 0.0 | 2.58 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.01 Modify | 0.00089049 | 0.00089049 | 0.00089049 | 0.0 | 0.06 Other | | 0.09805 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 Neighbor list builds = 198 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1059066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059066 -379.79203 -379.79203 31.800107 -434.4511 -119.72545 649.57687 -379.79203 0 1059100 -379.79569 -379.79569 -41.369954 40.504993 -14.058259 -150.5566 -379.79569 0 1059200 -379.79589 -379.79589 0.97561996 -1.7478542 1.7915526 2.8831615 -379.79589 0 1059300 -379.79589 -379.79589 -1.7111798 -2.4000251 -2.015651 -0.71786327 -379.79589 0 1059400 -379.79589 -379.79589 -0.11192678 0.4479561 -0.024589381 -0.75914707 -379.79589 0 1059496 -379.79589 -379.79589 -0.0030461401 0.0010595993 -0.011271306 0.0010732869 -379.79589 0 Loop time of 0.785654 on 1 procs for 430 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.792033078 -379.795888254 -379.795888254 Force two-norm initial, final = 0.717602 3.62819e-05 Force max component initial, final = 0.567438 9.84741e-06 Final line search alpha, max atom move = 1 9.84741e-06 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66322 | 0.66322 | 0.66322 | 0.0 | 84.42 Neigh | 0.052438 | 0.052438 | 0.052438 | 0.0 | 6.67 Comm | 0.019156 | 0.019156 | 0.019156 | 0.0 | 2.44 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 0.05 Other | | 0.05033 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 1059496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059496 -379.82851 -379.82851 -46.805706 -40.647612 60.984647 -160.75415 -379.82851 0 1059500 -379.82855 -379.82855 -189.08108 -55.75321 -247.98121 -263.50882 -379.82855 0 1059600 -379.82868 -379.82868 1.339781 0.17109942 1.8795851 1.9686586 -379.82868 0 1059700 -379.82868 -379.82868 -0.043206878 -0.14885101 -0.2170039 0.23623428 -379.82868 0 1059800 -379.82868 -379.82868 0.033729852 0.029149915 -0.10448732 0.17652696 -379.82868 0 1059820 -379.82868 -379.82868 -0.095801164 -0.078947377 -0.12880746 -0.079648657 -379.82868 0 Loop time of 0.581399 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 = -379.828514427 -379.828680126 -379.828680126 Force two-norm initial, final = 0.159058 0.000203711 Force max component initial, final = 0.140457 0.000112533 Final line search alpha, max atom move = 1 0.000112533 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51328 | 0.51328 | 0.51328 | 0.0 | 88.28 Neigh | 0.015471 | 0.015471 | 0.015471 | 0.0 | 2.66 Comm | 0.013404 | 0.013404 | 0.013404 | 0.0 | 2.31 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.06 Other | | 0.0388 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 1059820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059820 -379.67226 -379.67226 52.168294 -373.59232 -75.977095 606.0743 -379.67226 0 1059900 -379.67592 -379.67592 12.008278 1.1605369 15.842536 19.02176 -379.67592 0 1060000 -379.67594 -379.67594 -4.869256 -2.9090233 -7.6403938 -4.0583509 -379.67594 0 1060100 -379.67594 -379.67594 -0.03145527 -0.17951759 -0.7723224 0.85747418 -379.67594 0 1060200 -379.67594 -379.67594 0.019022306 -0.020540096 0.042484596 0.035122419 -379.67594 0 1060300 -379.67594 -379.67594 0.00024471693 0.00024801254 0.00029375518 0.00019238306 -379.67594 0 1060400 -379.67594 -379.67594 -9.7766079e-09 4.2723671e-07 -1.0270991e-06 5.7053259e-07 -379.67594 0 1060500 -379.67594 -379.67594 2.2911275e-09 1.3477626e-09 -6.0850321e-09 1.1610652e-08 -379.67594 0 1060552 -379.67594 -379.67594 -2.1331334e-09 -4.0407764e-09 -1.9813319e-09 -3.77292e-10 -379.67594 0 Loop time of 1.30051 on 1 procs for 732 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.672258354 -379.67593736 -379.67593736 Force two-norm initial, final = 0.654483 5.00418e-12 Force max component initial, final = 0.529516 3.53222e-12 Final line search alpha, max atom move = 1 3.53222e-12 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1376 | 1.1376 | 1.1376 | 0.0 | 87.47 Neigh | 0.044794 | 0.044794 | 0.044794 | 0.0 | 3.44 Comm | 0.030563 | 0.030563 | 0.030563 | 0.0 | 2.35 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 0.06 Other | | 0.08655 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35875 ave 35875 max 35875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35875 Ave neighs/atom = 309.267 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 : 1060552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060552 -379.5306 -379.5306 113.82137 -258.20912 -7.6301085 607.30335 -379.5306 0 1060600 -379.53438 -379.53438 12.766498 1.1242337 35.504755 1.670506 -379.53438 0 1060700 -379.53462 -379.53462 -3.0203152 0.5458936 -13.614846 4.008007 -379.53462 0 1060800 -379.53463 -379.53463 2.3519112 4.6180824 1.4331415 1.0045099 -379.53463 0 1060900 -379.53463 -379.53463 0.042790427 -0.6551126 -0.45315617 1.23664 -379.53463 0 1061000 -379.53463 -379.53463 -0.0020818497 -0.0032223874 -0.0037554392 0.0007322775 -379.53463 0 1061100 -379.53463 -379.53463 -0.00037582853 -0.00067939661 0.0011251465 -0.0015732355 -379.53463 0 1061191 -379.53463 -379.53463 6.9812362e-05 1.5838777e-05 -9.199003e-05 0.00028558834 -379.53463 0 Loop time of 1.18656 on 1 procs for 639 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.530604869 -379.534627165 -379.534627165 Force two-norm initial, final = 0.608472 2.65821e-07 Force max component initial, final = 0.530717 2.49546e-07 Final line search alpha, max atom move = 1 2.49546e-07 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0169 | 1.0169 | 1.0169 | 0.0 | 85.70 Neigh | 0.061859 | 0.061859 | 0.061859 | 0.0 | 5.21 Comm | 0.028643 | 0.028643 | 0.028643 | 0.0 | 2.41 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.01 Modify | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.06 Other | | 0.07838 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35875 ave 35875 max 35875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35875 Ave neighs/atom = 309.267 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 : 1061191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061191 -379.40877 -379.40877 166.82605 -160.71906 43.002419 618.19479 -379.40877 0 1061200 -379.41157 -379.41157 -90.291564 98.394929 -654.68381 285.41419 -379.41157 0 1061300 -379.41287 -379.41287 -3.279558 -3.2305486 -7.6514569 1.0433315 -379.41287 0 1061400 -379.41288 -379.41288 2.6551262 1.2144063 3.5606049 3.1903675 -379.41288 0 1061500 -379.41288 -379.41288 -0.68512812 -2.2318024 0.13472477 0.041693299 -379.41288 0 1061600 -379.41288 -379.41288 0.038119193 0.039362694 0.10842528 -0.033430401 -379.41288 0 1061700 -379.41288 -379.41288 0.028178559 0.0023576922 0.0049212036 0.077256781 -379.41288 0 1061800 -379.41288 -379.41288 -0.0033249554 -0.08928377 0.097835237 -0.018526333 -379.41288 0 1061900 -379.41288 -379.41288 -0.024292043 -0.028350617 -0.018879309 -0.025646203 -379.41288 0 1062000 -379.41288 -379.41288 -0.0041914838 -0.0037647594 -0.0023020641 -0.0065076279 -379.41288 0 1062100 -379.41288 -379.41288 -2.2390519e-07 -1.2547306e-05 -9.1125875e-07 1.2786849e-05 -379.41288 0 1062167 -379.41288 -379.41288 -2.2464674e-07 -2.3163161e-06 2.646908e-06 -1.0045322e-06 -379.41288 0 Loop time of 1.69216 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 = -379.408766895 -379.412879365 -379.412879365 Force two-norm initial, final = 0.588751 3.22142e-09 Force max component initial, final = 0.540419 2.31466e-09 Final line search alpha, max atom move = 1 2.31466e-09 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4884 | 1.4884 | 1.4884 | 0.0 | 87.96 Neigh | 0.050273 | 0.050273 | 0.050273 | 0.0 | 2.97 Comm | 0.040269 | 0.040269 | 0.040269 | 0.0 | 2.38 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.0010393 | 0.0010393 | 0.0010393 | 0.0 | 0.06 Other | | 0.1119 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35867 ave 35867 max 35867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35867 Ave neighs/atom = 309.198 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 : 1062167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062167 -379.31289 -379.31289 187.48372 -130.83105 72.443863 620.83834 -379.31289 0 1062200 -379.31598 -379.31598 -91.667468 -25.871007 -113.88861 -135.24279 -379.31598 0 1062300 -379.31662 -379.31662 -19.432545 -16.635194 -24.693292 -16.96915 -379.31662 0 1062400 -379.31664 -379.31664 0.64849954 0.2941523 -1.9930447 3.644391 -379.31664 0 1062500 -379.31665 -379.31665 2.3050363 3.7686592 4.5801433 -1.4336937 -379.31665 0 1062600 -379.31665 -379.31665 1.0130967 1.212187 0.57839362 1.2487096 -379.31665 0 1062700 -379.31665 -379.31665 -0.68395946 -0.1487817 -0.94737436 -0.95572233 -379.31665 0 1062800 -379.31665 -379.31665 -0.048363837 -0.33080369 0.22853543 -0.042823248 -379.31665 0 1062900 -379.31665 -379.31665 -0.22514976 -0.12334598 -0.15076754 -0.40133575 -379.31665 0 1063000 -379.31665 -379.31665 0.016554995 0.0067872399 0.0089549026 0.033922843 -379.31665 0 1063100 -379.31665 -379.31665 0.0049668377 0.01242844 0.0068184303 -0.0043463578 -379.31665 0 1063200 -379.31665 -379.31665 -0.011506014 -0.0042722861 -0.011840864 -0.018404893 -379.31665 0 1063300 -379.31665 -379.31665 1.1233509e-06 7.9046335e-07 1.111258e-06 1.4683313e-06 -379.31665 0 1063400 -379.31665 -379.31665 -2.2738478e-07 -3.4085463e-07 -1.6535327e-07 -1.7594643e-07 -379.31665 0 1063430 -379.31665 -379.31665 -2.6715449e-08 -2.7226599e-08 -1.1310046e-08 -4.1609703e-08 -379.31665 0 Loop time of 2.26368 on 1 procs for 1263 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.312893455 -379.316647238 -379.316647238 Force two-norm initial, final = 0.580347 4.52976e-11 Force max component initial, final = 0.54297 3.63895e-11 Final line search alpha, max atom move = 1 3.63895e-11 Iterations, force evaluations = 1263 2526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9637 | 1.9637 | 1.9637 | 0.0 | 86.75 Neigh | 0.095847 | 0.095847 | 0.095847 | 0.0 | 4.23 Comm | 0.053701 | 0.053701 | 0.053701 | 0.0 | 2.37 Output | 0.00031948 | 0.00031948 | 0.00031948 | 0.0 | 0.01 Modify | 0.0013483 | 0.0013483 | 0.0013483 | 0.0 | 0.06 Other | | 0.1488 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35860 ave 35860 max 35860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35860 Ave neighs/atom = 309.138 Neighbor list builds = 138 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063430 -379.24418 -379.24418 117.80891 -272.68647 75.325667 550.78755 -379.24418 0 1063500 -379.24653 -379.24653 -52.381663 -78.207236 -88.379983 9.4422291 -379.24653 0 1063600 -379.24664 -379.24664 -0.68210754 1.8318244 11.415002 -15.293149 -379.24664 0 1063700 -379.24665 -379.24665 -0.28209254 0.7113773 -1.6189329 0.061277985 -379.24665 0 1063800 -379.24665 -379.24665 -1.1589124 -1.7852544 0.8690009 -2.5604836 -379.24665 0 1063900 -379.24665 -379.24665 -0.10511848 -0.24237018 -0.21950354 0.14651829 -379.24665 0 1064000 -379.24665 -379.24665 0.035637182 0.050015225 0.022958297 0.033938024 -379.24665 0 1064100 -379.24665 -379.24665 -0.00017579269 -0.0028035822 0.00025882213 0.002017382 -379.24665 0 1064200 -379.24665 -379.24665 -4.9949321e-05 -7.2936894e-05 -2.6925652e-05 -4.9985418e-05 -379.24665 0 1064300 -379.24665 -379.24665 -1.9835603e-07 -2.1740235e-07 -1.7115585e-07 -2.0650989e-07 -379.24665 0 1064363 -379.24665 -379.24665 3.0355229e-08 3.070434e-08 5.0788905e-08 9.572442e-09 -379.24665 0 Loop time of 1.68938 on 1 procs for 933 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.244179262 -379.246648713 -379.246648713 Force two-norm initial, final = 0.553534 5.28609e-11 Force max component initial, final = 0.48194 4.44526e-11 Final line search alpha, max atom move = 1 4.44526e-11 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4735 | 1.4735 | 1.4735 | 0.0 | 87.22 Neigh | 0.060566 | 0.060566 | 0.060566 | 0.0 | 3.59 Comm | 0.040491 | 0.040491 | 0.040491 | 0.0 | 2.40 Output | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.02 Modify | 0.00097513 | 0.00097513 | 0.00097513 | 0.0 | 0.06 Other | | 0.1135 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 Neighbor list builds = 81 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1064363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064363 -379.19765 -379.19765 12.089719 -418.96409 43.801458 411.43179 -379.19765 0 1064400 -379.19864 -379.19864 -13.752292 -64.034668 -24.11987 46.897662 -379.19864 0 1064500 -379.19876 -379.19876 -5.2166361 -4.5100826 -5.7192652 -5.4205604 -379.19876 0 1064600 -379.19876 -379.19876 0.10414701 -0.27547593 0.037177829 0.55073914 -379.19876 0 1064700 -379.19876 -379.19876 -0.098089198 -0.11853148 -0.095238792 -0.080497323 -379.19876 0 1064800 -379.19876 -379.19876 -0.0039590912 -0.0029611847 -0.0019471041 -0.0069689847 -379.19876 0 1064900 -379.19876 -379.19876 -0.00011600376 -0.0010865625 0.00034902086 0.00038953035 -379.19876 0 1065000 -379.19876 -379.19876 -6.6778996e-08 2.9783611e-06 -1.6858545e-06 -1.4928436e-06 -379.19876 0 1065046 -379.19876 -379.19876 1.3716932e-07 -7.0017399e-07 2.8487281e-07 8.2680915e-07 -379.19876 0 Loop time of 1.24423 on 1 procs for 683 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.197648063 -379.198760341 -379.198760341 Force two-norm initial, final = 0.519466 1.3245e-09 Force max component initial, final = 0.366733 7.23597e-10 Final line search alpha, max atom move = 1 7.23597e-10 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0761 | 1.0761 | 1.0761 | 0.0 | 86.49 Neigh | 0.054498 | 0.054498 | 0.054498 | 0.0 | 4.38 Comm | 0.0298 | 0.0298 | 0.0298 | 0.0 | 2.40 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.06 Other | | 0.08292 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35798 ave 35798 max 35798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35798 Ave neighs/atom = 308.603 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1065046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065046 -379.17107 -379.17107 -8.891729 -299.06008 0.83474411 271.55015 -379.17107 0 1065100 -379.17145 -379.17145 5.0769709 16.223692 7.2328283 -8.2256077 -379.17145 0 1065200 -379.17148 -379.17148 2.2453093 2.558619 1.4426336 2.7346752 -379.17148 0 1065300 -379.17148 -379.17148 0.29293837 -0.27854134 0.88550294 0.27185351 -379.17148 0 1065400 -379.17148 -379.17148 -0.4238174 0.64785707 -1.0453864 -0.87392282 -379.17148 0 1065500 -379.17148 -379.17148 -0.0043515145 -0.046165514 0.065235861 -0.032124891 -379.17148 0 1065600 -379.17148 -379.17148 0.010433884 -0.0059771937 0.040291692 -0.0030128458 -379.17148 0 1065700 -379.17148 -379.17148 0.00070458449 0.00058980468 6.0720565e-06 0.0015178767 -379.17148 0 1065800 -379.17148 -379.17148 -8.179545e-06 -4.4275021e-06 -5.797126e-06 -1.4314007e-05 -379.17148 0 1065900 -379.17148 -379.17148 4.1532382e-10 2.5806134e-08 -1.5360067e-08 -9.2000956e-09 -379.17148 0 1066000 -379.17148 -379.17148 8.531544e-09 7.5472779e-09 1.3608374e-08 4.43898e-09 -379.17148 0 1066051 -379.17148 -379.17148 8.7977378e-10 1.787797e-09 3.0446537e-09 -2.1931294e-09 -379.17148 0 Loop time of 1.71057 on 1 procs for 1005 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.171070837 -379.17147941 -379.17147941 Force two-norm initial, final = 0.355368 4.46165e-12 Force max component initial, final = 0.26183 2.6658e-12 Final line search alpha, max atom move = 1 2.6658e-12 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.504 | 1.504 | 1.504 | 0.0 | 87.92 Neigh | 0.054131 | 0.054131 | 0.054131 | 0.0 | 3.16 Comm | 0.039944 | 0.039944 | 0.039944 | 0.0 | 2.34 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.01 Modify | 0.0010309 | 0.0010309 | 0.0010309 | 0.0 | 0.06 Other | | 0.1113 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35810 ave 35810 max 35810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35810 Ave neighs/atom = 308.707 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 : 1066051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066051 -379.16557 -379.16557 20.031198 -45.116056 -9.1988366 114.40849 -379.16557 0 1066100 -379.16565 -379.16565 2.2111762 15.439252 21.408017 -30.213741 -379.16565 0 1066200 -379.16566 -379.16566 0.39964094 0.87134709 0.38326422 -0.055688501 -379.16566 0 1066300 -379.16566 -379.16566 0.16221614 -0.87532317 0.90156017 0.46041143 -379.16566 0 1066400 -379.16566 -379.16566 -0.24946292 -0.43908482 0.12855383 -0.43785776 -379.16566 0 1066500 -379.16566 -379.16566 -0.096515371 -0.00080288792 0.048003607 -0.33674683 -379.16566 0 1066600 -379.16566 -379.16566 -0.0045110235 -0.0051900734 -0.0017639406 -0.0065790564 -379.16566 0 1066700 -379.16566 -379.16566 -0.0013057989 -0.0010719892 -0.0023340638 -0.00051134367 -379.16566 0 1066800 -379.16566 -379.16566 1.8108029e-08 -2.7123638e-08 -1.5162872e-07 2.3307644e-07 -379.16566 0 1066900 -379.16566 -379.16566 2.1782067e-08 1.849524e-09 9.0055302e-08 -2.6558626e-08 -379.16566 0 1066920 -379.16566 -379.16566 1.4141085e-09 1.2048517e-09 6.6908022e-09 -3.6533284e-09 -379.16566 0 Loop time of 1.52745 on 1 procs for 869 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.165573342 -379.165659179 -379.165659179 Force two-norm initial, final = 0.109068 7.9779e-12 Force max component initial, final = 0.100176 5.85884e-12 Final line search alpha, max atom move = 1 5.85884e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3564 | 1.3564 | 1.3564 | 0.0 | 88.80 Neigh | 0.034406 | 0.034406 | 0.034406 | 0.0 | 2.25 Comm | 0.034658 | 0.034658 | 0.034658 | 0.0 | 2.27 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.0009532 | 0.0009532 | 0.0009532 | 0.0 | 0.06 Other | | 0.1008 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35826 ave 35826 max 35826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35826 Ave neighs/atom = 308.845 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 : 1066920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066920 -379.18148 -379.18148 46.601412 220.91053 -4.183283 -76.92301 -379.18148 0 1067000 -379.18157 -379.18157 -0.46074266 -0.46724645 0.089461911 -1.0044435 -379.18157 0 1067100 -379.18157 -379.18157 5.6616402 4.3092621 4.0196929 8.6559655 -379.18157 0 1067200 -379.18157 -379.18157 1.569961 1.2936095 1.2311487 2.1851248 -379.18157 0 1067300 -379.18157 -379.18157 0.001459526 -0.009433712 -0.02663171 0.040444 -379.18157 0 1067400 -379.18157 -379.18157 -0.00080091371 -0.00032025426 -0.0011718679 -0.00091061899 -379.18157 0 1067500 -379.18157 -379.18157 -2.2320998e-06 1.1717203e-05 -3.0761093e-05 1.2347591e-05 -379.18157 0 1067538 -379.18157 -379.18157 -2.8000078e-08 -4.5998113e-07 6.1174224e-07 -2.3576134e-07 -379.18157 0 Loop time of 1.09242 on 1 procs for 618 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.181480499 -379.181571944 -379.181571944 Force two-norm initial, final = 0.205523 8.427e-10 Force max component initial, final = 0.19344 5.35696e-10 Final line search alpha, max atom move = 1 5.35696e-10 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97078 | 0.97078 | 0.97078 | 0.0 | 88.87 Neigh | 0.023618 | 0.023618 | 0.023618 | 0.0 | 2.16 Comm | 0.024771 | 0.024771 | 0.024771 | 0.0 | 2.27 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 0.06 Other | | 0.07247 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 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 : 1067538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067538 -379.21794 -379.21794 25.339492 397.27959 -17.453052 -303.80806 -379.21794 0 1067600 -379.21849 -379.21849 -6.8437378 -6.1510061 -1.1894843 -13.190723 -379.21849 0 1067700 -379.21852 -379.21852 -7.6698493 -4.0859752 -11.639472 -7.2841002 -379.21852 0 1067800 -379.21853 -379.21853 7.4119627 6.1917096 7.347231 8.6969475 -379.21853 0 1067900 -379.21853 -379.21853 -0.027001496 0.042939109 -0.066445983 -0.057497612 -379.21853 0 1067996 -379.21853 -379.21853 0.096787167 0.069153137 0.13880541 0.082402954 -379.21853 0 Loop time of 0.85664 on 1 procs for 458 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.217944825 -379.218527489 -379.218527489 Force two-norm initial, final = 0.440425 0.000155784 Force max component initial, final = 0.347878 0.000121542 Final line search alpha, max atom move = 1 0.000121542 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72192 | 0.72192 | 0.72192 | 0.0 | 84.27 Neigh | 0.05909 | 0.05909 | 0.05909 | 0.0 | 6.90 Comm | 0.021078 | 0.021078 | 0.021078 | 0.0 | 2.46 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.07 Other | | 0.05391 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35818 ave 35818 max 35818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35818 Ave neighs/atom = 308.776 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 : 1067996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067996 -379.27529 -379.27529 -84.864698 363.2327 -53.07295 -564.75384 -379.27529 0 1068000 -379.2759 -379.2759 -32.345286 452.03012 154.66669 -703.73266 -379.2759 0 1068100 -379.27731 -379.27731 24.20768 37.233943 10.602614 24.786482 -379.27731 0 1068200 -379.27732 -379.27732 0.22083444 -1.214478 1.6803099 0.1966714 -379.27732 0 1068300 -379.27733 -379.27733 -0.63322472 0.03002113 -1.93834 0.0086447473 -379.27733 0 1068400 -379.27733 -379.27733 0.35058905 0.49740012 0.32828362 0.22608341 -379.27733 0 1068500 -379.27733 -379.27733 0.092491671 0.39646698 -0.11855431 -0.00043766403 -379.27733 0 1068600 -379.27733 -379.27733 0.010117294 0.014081915 0.0042399012 0.012030067 -379.27733 0 1068700 -379.27733 -379.27733 0.0015178662 -0.051118969 -0.00011532215 0.05578789 -379.27733 0 1068800 -379.27733 -379.27733 6.4774959e-06 6.8179859e-05 1.337662e-05 -6.2123991e-05 -379.27733 0 1068900 -379.27733 -379.27733 1.2642036e-08 5.4143132e-08 1.2105578e-08 -2.8322604e-08 -379.27733 0 1069000 -379.27733 -379.27733 2.7967297e-08 1.5507013e-07 -9.1538971e-08 2.0370732e-08 -379.27733 0 1069048 -379.27733 -379.27733 2.1747238e-08 2.774e-08 1.7154643e-08 2.0347071e-08 -379.27733 0 Loop time of 1.91326 on 1 procs for 1052 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.275294806 -379.277326678 -379.277326678 Force two-norm initial, final = 0.596449 3.91931e-11 Force max component initial, final = 0.494477 2.42744e-11 Final line search alpha, max atom move = 1 2.42744e-11 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6609 | 1.6609 | 1.6609 | 0.0 | 86.81 Neigh | 0.082817 | 0.082817 | 0.082817 | 0.0 | 4.33 Comm | 0.044452 | 0.044452 | 0.044452 | 0.0 | 2.32 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.01 Modify | 0.0010827 | 0.0010827 | 0.0010827 | 0.0 | 0.06 Other | | 0.1238 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 Neighbor list builds = 115 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 : 1069048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069048 -379.35925 -379.35925 -263.22078 110.84185 -72.375861 -828.12833 -379.35925 0 1069100 -379.36347 -379.36347 -5.1479275 93.29939 -80.671223 -28.07195 -379.36347 0 1069200 -379.36385 -379.36385 1.0773581 1.6884856 -9.6961328 11.239721 -379.36385 0 1069300 -379.36386 -379.36386 -0.46309971 -0.28431985 0.33322598 -1.4382053 -379.36386 0 1069400 -379.36386 -379.36386 -0.013444427 0.49617866 -0.30674527 -0.22976668 -379.36386 0 1069500 -379.36386 -379.36386 -0.051481029 -0.041965497 -0.058567934 -0.053909657 -379.36386 0 1069600 -379.36386 -379.36386 0.0025025623 0.0060037387 -0.010101917 0.011605865 -379.36386 0 1069700 -379.36386 -379.36386 -0.00025805987 0.00067990921 -0.00049275306 -0.00096133577 -379.36386 0 1069800 -379.36386 -379.36386 2.2521357e-08 -9.7799345e-07 -9.1700338e-07 1.9625609e-06 -379.36386 0 1069900 -379.36386 -379.36386 -4.597665e-09 -2.2804879e-09 -8.9092853e-09 -2.6032219e-09 -379.36386 0 1069981 -379.36386 -379.36386 3.8590346e-09 1.9504475e-09 4.2142322e-09 5.412424e-09 -379.36386 0 Loop time of 1.71188 on 1 procs for 933 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.359253924 -379.363863274 -379.363863274 Force two-norm initial, final = 0.748894 1.0913e-11 Force max component initial, final = 0.724853 4.73783e-12 Final line search alpha, max atom move = 1 4.73783e-12 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4762 | 1.4762 | 1.4762 | 0.0 | 86.23 Neigh | 0.085164 | 0.085164 | 0.085164 | 0.0 | 4.97 Comm | 0.04046 | 0.04046 | 0.04046 | 0.0 | 2.36 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.01 Modify | 0.00095725 | 0.00095725 | 0.00095725 | 0.0 | 0.06 Other | | 0.1089 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 Neighbor list builds = 124 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 : 1069981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069981 -379.47692 -379.47692 -332.95942 11.196998 -61.97226 -948.10301 -379.47692 0 1070000 -379.48153 -379.48153 23.009396 -12.392929 18.823378 62.597739 -379.48153 0 1070100 -379.4828 -379.4828 21.273862 28.860621 14.889612 20.071353 -379.4828 0 1070200 -379.48284 -379.48284 1.478142 4.2796896 0.68495763 -0.53022112 -379.48284 0 1070300 -379.48284 -379.48284 2.5001887 5.6992259 0.95990109 0.84143915 -379.48284 0 1070400 -379.48284 -379.48284 -0.60573856 -1.6094822 -0.1587186 -0.049014859 -379.48284 0 1070500 -379.48284 -379.48284 -0.00052650198 -0.0005498462 0.00078542477 -0.0018150845 -379.48284 0 1070600 -379.48284 -379.48284 -9.0816277e-05 -0.00016142483 0.00027747971 -0.00038850371 -379.48284 0 1070700 -379.48284 -379.48284 5.6062522e-08 -4.2422995e-07 -3.0874178e-08 6.232917e-07 -379.48284 0 1070795 -379.48284 -379.48284 3.5631206e-09 1.3804031e-08 6.7030495e-09 -9.8177188e-09 -379.48284 0 Loop time of 1.52384 on 1 procs for 814 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.476919584 -379.482842329 -379.482842329 Force two-norm initial, final = 0.852892 2.11352e-11 Force max component initial, final = 0.829404 1.20681e-11 Final line search alpha, max atom move = 1 1.20681e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3028 | 1.3028 | 1.3028 | 0.0 | 85.49 Neigh | 0.086902 | 0.086902 | 0.086902 | 0.0 | 5.70 Comm | 0.036242 | 0.036242 | 0.036242 | 0.0 | 2.38 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00093842 | 0.00093842 | 0.00093842 | 0.0 | 0.06 Other | | 0.09679 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35879 ave 35879 max 35879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35879 Ave neighs/atom = 309.302 Neighbor list builds = 123 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 : 1070795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070795 -379.62442 -379.62442 -277.85848 104.49681 -23.731139 -914.3411 -379.62442 0 1070800 -379.62773 -379.62773 -170.32818 -514.09284 435.04968 -431.94138 -379.62773 0 1070900 -379.6298 -379.6298 6.1751745 -11.653395 22.373339 7.8055799 -379.6298 0 1071000 -379.62981 -379.62981 -2.2890046 -2.8875606 -0.25133189 -3.7281213 -379.62981 0 1071100 -379.62981 -379.62981 -0.12241285 -0.13891988 -0.11083619 -0.11748248 -379.62981 0 1071200 -379.62981 -379.62981 -0.0003216435 0.00011695088 -0.0059233028 0.0048414214 -379.62981 0 1071300 -379.62981 -379.62981 9.6192493e-06 1.3598563e-05 2.8967802e-05 -1.3708617e-05 -379.62981 0 1071400 -379.62981 -379.62981 8.3432949e-09 1.970626e-08 2.5314943e-09 2.7921305e-09 -379.62981 0 1071462 -379.62981 -379.62981 1.586307e-08 4.3407334e-08 -8.4149079e-09 1.2596785e-08 -379.62981 0 Loop time of 1.23971 on 1 procs for 667 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.624423508 -379.629808643 -379.629808643 Force two-norm initial, final = 0.831558 4.08054e-11 Force max component initial, final = 0.799412 3.79302e-11 Final line search alpha, max atom move = 1 3.79302e-11 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0748 | 1.0748 | 1.0748 | 0.0 | 86.70 Neigh | 0.055086 | 0.055086 | 0.055086 | 0.0 | 4.44 Comm | 0.029162 | 0.029162 | 0.029162 | 0.0 | 2.35 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.06 Other | | 0.07973 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35875 ave 35875 max 35875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35875 Ave neighs/atom = 309.267 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 : 1071462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071462 -379.79001 -379.79001 -169.28701 271.93497 33.857793 -813.65378 -379.79001 0 1071500 -379.79365 -379.79365 96.721619 47.161264 127.34493 115.65866 -379.79365 0 1071600 -379.79433 -379.79433 19.28671 24.031195 14.005579 19.823354 -379.79433 0 1071700 -379.79434 -379.79434 -1.0049485 -1.0653281 1.1285507 -3.078068 -379.79434 0 1071800 -379.79434 -379.79434 -0.86173288 -1.4891038 -1.333832 0.23773717 -379.79434 0 1071900 -379.79434 -379.79434 -0.004248402 -0.0030563066 -0.00539093 -0.0042979694 -379.79434 0 Loop time of 0.881545 on 1 procs for 438 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.790011427 -379.794338163 -379.794338163 Force two-norm initial, final = 0.77878 7.51575e-06 Force max component initial, final = 0.711087 4.71049e-06 Final line search alpha, max atom move = 1 4.71049e-06 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70483 | 0.70483 | 0.70483 | 0.0 | 79.95 Neigh | 0.10107 | 0.10107 | 0.10107 | 0.0 | 11.47 Comm | 0.022858 | 0.022858 | 0.022858 | 0.0 | 2.59 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 0.05 Other | | 0.05221 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 Neighbor list builds = 137 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 : 1071900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071900 -379.96094 -379.96094 -64.741366 424.45988 99.676693 -718.36067 -379.96094 0 1072000 -379.96431 -379.96431 5.1538169 5.3306748 5.4334131 4.6973626 -379.96431 0 1072100 -379.96432 -379.96432 2.9578577 1.8265585 5.8138531 1.2331613 -379.96432 0 1072200 -379.96432 -379.96432 -0.17097699 -0.36784949 0.018945116 -0.1640266 -379.96432 0 1072300 -379.96432 -379.96432 -0.00044487178 -0.00011455329 -0.0092185755 0.0079985134 -379.96432 0 1072345 -379.96432 -379.96432 1.4906523e-05 -0.00021001708 0.00015003562 0.00010470103 -379.96432 0 Loop time of 0.855893 on 1 procs for 445 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.960943387 -379.964315223 -379.964315223 Force two-norm initial, final = 0.759878 2.60361e-07 Force max component initial, final = 0.627658 1.83422e-07 Final line search alpha, max atom move = 1 1.83422e-07 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71429 | 0.71429 | 0.71429 | 0.0 | 83.46 Neigh | 0.067011 | 0.067011 | 0.067011 | 0.0 | 7.83 Comm | 0.021209 | 0.021209 | 0.021209 | 0.0 | 2.48 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.06 Other | | 0.05281 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 1072345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072345 -380.12602 -380.12602 -22.407722 471.7534 153.11925 -692.09582 -380.12602 0 1072400 -380.12872 -380.12872 -3.4712276 2.3855717 -22.744126 9.9448718 -380.12872 0 1072500 -380.12877 -380.12877 -2.6522504 -2.0770771 -3.4535323 -2.4261418 -380.12877 0 1072600 -380.12878 -380.12878 5.1754955 3.6920287 8.3236125 3.5108452 -380.12878 0 1072700 -380.12878 -380.12878 0.0021262516 -0.017017176 -0.0074043273 0.030800258 -380.12878 0 1072800 -380.12878 -380.12878 0.0043073827 0.0039610574 -0.05850154 0.067462631 -380.12878 0 1072900 -380.12878 -380.12878 0.00052067089 0.00040570981 0.00078100677 0.0003752961 -380.12878 0 1073000 -380.12878 -380.12878 1.3218157e-07 -1.7522306e-06 3.2729158e-08 2.1160461e-06 -380.12878 0 1073100 -380.12878 -380.12878 -1.2928789e-08 2.4530422e-07 -1.0539924e-07 -1.7869134e-07 -380.12878 0 1073200 -380.12878 -380.12878 -2.9192527e-09 1.4028931e-09 -2.8874931e-08 1.871428e-08 -380.12878 0 1073220 -380.12878 -380.12878 -6.3585902e-09 -1.9209538e-08 -1.5381688e-08 1.5515455e-08 -380.12878 0 Loop time of 1.57686 on 1 procs for 875 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.12602013 -380.128781185 -380.128781185 Force two-norm initial, final = 0.764822 2.59452e-11 Force max component initial, final = 0.604648 1.67758e-11 Final line search alpha, max atom move = 1 1.67758e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3879 | 1.3879 | 1.3879 | 0.0 | 88.02 Neigh | 0.051035 | 0.051035 | 0.051035 | 0.0 | 3.24 Comm | 0.036131 | 0.036131 | 0.036131 | 0.0 | 2.29 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.0009439 | 0.0009439 | 0.0009439 | 0.0 | 0.06 Other | | 0.1007 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 1073220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073220 -380.27773 -380.27773 -79.999851 338.43993 166.15793 -744.59741 -380.27773 0 1073300 -380.28007 -380.28007 -24.343917 -2.6775803 -24.214559 -46.139611 -380.28007 0 1073400 -380.28015 -380.28015 11.229572 9.518693 5.0102701 19.159752 -380.28015 0 1073500 -380.28016 -380.28016 -0.92301647 -0.65311871 1.5172673 -3.633198 -380.28016 0 1073600 -380.28016 -380.28016 0.51727896 1.0340888 0.071209385 0.44653868 -380.28016 0 1073700 -380.28016 -380.28016 0.017165222 0.024908549 -0.0099880149 0.036575132 -380.28016 0 1073799 -380.28016 -380.28016 -0.0021662142 -0.0030237881 0.00094963918 -0.0044244938 -380.28016 0 Loop time of 1.19106 on 1 procs for 579 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.277733745 -380.280159083 -380.280159083 Force two-norm initial, final = 0.74642 5.21371e-06 Force max component initial, final = 0.650487 3.86657e-06 Final line search alpha, max atom move = 1 3.86657e-06 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93053 | 0.93053 | 0.93053 | 0.0 | 78.13 Neigh | 0.15801 | 0.15801 | 0.15801 | 0.0 | 13.27 Comm | 0.032435 | 0.032435 | 0.032435 | 0.0 | 2.72 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00061965 | 0.00061965 | 0.00061965 | 0.0 | 0.05 Other | | 0.06929 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 Neighbor list builds = 222 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1073799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073799 -380.41129 -380.41129 -149.31139 135.88969 170.80785 -754.6317 -380.41129 0 1073800 -380.41143 -380.41143 178.14999 220.85279 227.88837 85.708799 -380.41143 0 1073900 -380.41326 -380.41326 -1.0878647 -10.403893 -3.034134 10.174432 -380.41326 0 1074000 -380.41326 -380.41326 0.1223464 0.9454236 0.076793787 -0.6551782 -380.41326 0 1074100 -380.41326 -380.41326 0.90919389 0.42660477 0.18745999 2.1135169 -380.41326 0 1074200 -380.41326 -380.41326 -0.21392951 -0.10335191 -0.37759269 -0.16084394 -380.41326 0 1074300 -380.41326 -380.41326 -0.0010740879 0.01209918 -0.0039037868 -0.011417657 -380.41326 0 1074400 -380.41326 -380.41326 -5.5240655e-05 -0.0004419854 0.0001309099 0.00014535354 -380.41326 0 1074425 -380.41326 -380.41326 6.6291922e-06 -3.5807913e-05 6.784646e-05 -1.2150971e-05 -380.41326 0 Loop time of 1.14483 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 = -380.41128902 -380.41326362 -380.41326362 Force two-norm initial, final = 0.699636 7.0408e-08 Force max component initial, final = 0.659207 5.9254e-08 Final line search alpha, max atom move = 1 5.9254e-08 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98068 | 0.98068 | 0.98068 | 0.0 | 85.66 Neigh | 0.064637 | 0.064637 | 0.064637 | 0.0 | 5.65 Comm | 0.027392 | 0.027392 | 0.027392 | 0.0 | 2.39 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.06 Other | | 0.07132 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35994 ave 35994 max 35994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35994 Ave neighs/atom = 310.293 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 : 1074425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074425 -380.52159 -380.52159 -182.10434 -56.406428 195.08555 -684.99216 -380.52159 0 1074500 -380.52303 -380.52303 10.42324 8.9495582 14.727136 7.5930262 -380.52303 0 1074600 -380.52307 -380.52307 -0.70762598 -0.79798826 -1.6577643 0.33287464 -380.52307 0 1074700 -380.52307 -380.52307 -0.4582976 -0.51859196 -1.1043846 0.24808372 -380.52307 0 1074800 -380.52307 -380.52307 -0.059888177 -0.09851576 -0.072402976 -0.0087457945 -380.52307 0 1074900 -380.52307 -380.52307 0.0028047929 -0.011684277 0.036076792 -0.015978136 -380.52307 0 1075000 -380.52307 -380.52307 0.00019385108 0.00020577513 0.0021600227 -0.0017842446 -380.52307 0 1075100 -380.52307 -380.52307 5.4412502e-05 1.7555649e-05 0.00012200873 2.3673127e-05 -380.52307 0 1075200 -380.52307 -380.52307 -2.6760605e-08 -1.1455591e-08 -5.459024e-08 -1.4235984e-08 -380.52307 0 1075300 -380.52307 -380.52307 -4.0033803e-08 -5.1969716e-08 -1.7718737e-08 -5.0412956e-08 -380.52307 0 1075376 -380.52307 -380.52307 5.2702633e-09 5.617162e-09 6.628702e-09 3.5649259e-09 -380.52307 0 Loop time of 1.75742 on 1 procs for 951 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 = -380.52159004 -380.523071995 -380.523071995 Force two-norm initial, final = 0.634166 8.42579e-12 Force max component initial, final = 0.598308 5.78807e-12 Final line search alpha, max atom move = 1 5.78807e-12 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5324 | 1.5324 | 1.5324 | 0.0 | 87.20 Neigh | 0.070758 | 0.070758 | 0.070758 | 0.0 | 4.03 Comm | 0.040317 | 0.040317 | 0.040317 | 0.0 | 2.29 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.0010569 | 0.0010569 | 0.0010569 | 0.0 | 0.06 Other | | 0.1126 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36026 ave 36026 max 36026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36026 Ave neighs/atom = 310.569 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1075376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075376 -380.60518 -380.60518 -216.01116 -271.23191 206.0373 -582.83886 -380.60518 0 1075400 -380.60609 -380.60609 17.809231 -1.8079447 31.015951 24.219686 -380.60609 0 1075500 -380.60626 -380.60626 2.0824733 16.596051 -8.7178553 -1.6307753 -380.60626 0 1075600 -380.60626 -380.60626 -0.29215583 -0.55138331 -0.013810169 -0.31127402 -380.60626 0 1075700 -380.60626 -380.60626 -0.0042614397 -0.0029783861 -0.0033354692 -0.0064704638 -380.60626 0 1075800 -380.60626 -380.60626 -0.003567366 -0.0042932973 -0.0028647584 -0.0035440424 -380.60626 0 1075900 -380.60626 -380.60626 -1.7571236e-08 7.0234481e-07 1.185539e-07 -8.7361242e-07 -380.60626 0 1076000 -380.60626 -380.60626 1.8653685e-09 2.476455e-09 6.1623587e-10 2.5034145e-09 -380.60626 0 1076056 -380.60626 -380.60626 -6.4860631e-10 2.7318544e-09 -3.6909646e-09 -9.8670872e-10 -380.60626 0 Loop time of 1.22674 on 1 procs for 680 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.605178628 -380.606264465 -380.606264465 Force two-norm initial, final = 0.597008 4.82269e-12 Force max component initial, final = 0.509014 3.2222e-12 Final line search alpha, max atom move = 1 3.2222e-12 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0716 | 1.0716 | 1.0716 | 0.0 | 87.35 Neigh | 0.048073 | 0.048073 | 0.048073 | 0.0 | 3.92 Comm | 0.02826 | 0.02826 | 0.02826 | 0.0 | 2.30 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 0.06 Other | | 0.0779 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36038 ave 36038 max 36038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36038 Ave neighs/atom = 310.672 Neighbor list builds = 70 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1076056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076056 -380.66209 -380.66209 -253.13259 -492.4028 190.65484 -457.6498 -380.66209 0 1076100 -380.66278 -380.66278 41.749096 4.3384616 87.111641 33.797185 -380.66278 0 1076200 -380.66283 -380.66283 -1.4606566 1.3517109 1.0025916 -6.7362723 -380.66283 0 1076300 -380.66283 -380.66283 -0.64849736 -1.2159852 -0.28628124 -0.44322565 -380.66283 0 1076400 -380.66283 -380.66283 -0.004929279 -0.013125217 -0.000337562 -0.001325058 -380.66283 0 1076454 -380.66283 -380.66283 -0.00020104967 -0.0055525702 0.0015821676 0.0033672536 -380.66283 0 Loop time of 0.733292 on 1 procs for 398 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.662085744 -380.662831062 -380.662831062 Force two-norm initial, final = 0.614943 5.89915e-06 Force max component initial, final = 0.429965 4.84882e-06 Final line search alpha, max atom move = 1 4.84882e-06 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62296 | 0.62296 | 0.62296 | 0.0 | 84.95 Neigh | 0.046423 | 0.046423 | 0.046423 | 0.0 | 6.33 Comm | 0.017725 | 0.017725 | 0.017725 | 0.0 | 2.42 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.06 Other | | 0.04567 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 68 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1076454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076454 -380.69372 -380.69372 -219.07872 -595.72637 216.1171 -277.6269 -380.69372 0 1076500 -380.69408 -380.69408 19.204045 24.933466 6.5351161 26.143554 -380.69408 0 1076600 -380.6941 -380.6941 0.55255902 -1.1020258 0.025658614 2.7340442 -380.6941 0 1076700 -380.6941 -380.6941 0.07640811 -0.1724969 1.2310275 -0.82930622 -380.6941 0 1076800 -380.6941 -380.6941 0.065039973 0.02195267 0.1086197 0.064547544 -380.6941 0 1076900 -380.6941 -380.6941 -0.046109644 -0.037157843 -0.12045697 0.019285878 -380.6941 0 1077000 -380.6941 -380.6941 -0.021021165 0.0033324432 -0.03148099 -0.034914949 -380.6941 0 1077100 -380.6941 -380.6941 -0.0086268017 -0.005378016 -0.0040934654 -0.016408924 -380.6941 0 1077200 -380.6941 -380.6941 0.00010795508 0.00013714846 4.9146052e-05 0.00013757072 -380.6941 0 1077300 -380.6941 -380.6941 4.0948561e-06 4.3610142e-06 4.1349916e-06 3.7885625e-06 -380.6941 0 1077400 -380.6941 -380.6941 -1.8091428e-09 -1.5450475e-09 -2.2169854e-09 -1.6653954e-09 -380.6941 0 1077455 -380.6941 -380.6941 1.7558723e-09 2.099806e-09 -1.9649594e-09 5.1327702e-09 -380.6941 0 Loop time of 1.77171 on 1 procs for 1001 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.693715906 -380.694097955 -380.694097955 Force two-norm initial, final = 0.606101 7.01332e-12 Force max component initial, final = 0.52009 4.48077e-12 Final line search alpha, max atom move = 1 4.48077e-12 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5789 | 1.5789 | 1.5789 | 0.0 | 89.12 Neigh | 0.035212 | 0.035212 | 0.035212 | 0.0 | 1.99 Comm | 0.039846 | 0.039846 | 0.039846 | 0.0 | 2.25 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.01 Modify | 0.0010841 | 0.0010841 | 0.0010841 | 0.0 | 0.06 Other | | 0.1165 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 1077455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077455 -380.70057 -380.70057 -115.46079 -544.43645 273.41108 -75.356979 -380.70057 0 1077500 -380.70073 -380.70073 2.7242702 1.1664768 4.6234681 2.3828657 -380.70073 0 1077600 -380.70073 -380.70073 2.2728099 2.3296844 4.0418959 0.44684929 -380.70073 0 1077700 -380.70073 -380.70073 -0.56468019 -0.84890487 -0.85500024 0.009864527 -380.70073 0 1077800 -380.70073 -380.70073 0.26448031 0.17908981 0.12059859 0.49375253 -380.70073 0 1077900 -380.70073 -380.70073 -0.0047693539 -0.011545693 0.0040509516 -0.0068133208 -380.70073 0 1078000 -380.70073 -380.70073 -0.0018299821 -0.0028120275 -0.00030514281 -0.0023727759 -380.70073 0 1078100 -380.70073 -380.70073 -3.4650435e-06 -4.9546316e-05 0.0001396573 -0.00010050611 -380.70073 0 1078120 -380.70073 -380.70073 -2.9916799e-05 -0.00014981225 0.00014572634 -8.5664492e-05 -380.70073 0 Loop time of 1.13887 on 1 procs for 665 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.700568653 -380.700733303 -380.700733303 Force two-norm initial, final = 0.53631 2.02277e-07 Force max component initial, final = 0.475236 1.30807e-07 Final line search alpha, max atom move = 1 1.30807e-07 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0343 | 1.0343 | 1.0343 | 0.0 | 90.82 Neigh | 0.0037658 | 0.0037658 | 0.0037658 | 0.0 | 0.33 Comm | 0.0247 | 0.0247 | 0.0247 | 0.0 | 2.17 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.06 Other | | 0.0752 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 1078120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078120 -380.68299 -380.68299 22.995375 -376.96527 334.66932 111.28207 -380.68299 0 1078200 -380.68311 -380.68311 3.0593107 0.68606065 3.7498908 4.7419807 -380.68311 0 1078300 -380.68311 -380.68311 0.45903639 0.47632996 0.53202928 0.36874992 -380.68311 0 1078400 -380.68311 -380.68311 -0.21771073 -0.40429147 -0.55796005 0.30911934 -380.68311 0 1078500 -380.68311 -380.68311 -0.048358713 -0.057706727 -0.030857045 -0.056512366 -380.68311 0 1078600 -380.68311 -380.68311 -6.7763593e-05 -0.0001977655 -0.00015134436 0.00014581908 -380.68311 0 1078700 -380.68311 -380.68311 3.7698534e-05 -1.7774652e-05 -1.4527783e-06 0.00013232303 -380.68311 0 1078800 -380.68311 -380.68311 1.9312505e-07 1.7394059e-07 2.2672772e-07 1.7870685e-07 -380.68311 0 1078900 -380.68311 -380.68311 1.4935986e-08 6.436022e-08 -1.6302519e-07 1.4347293e-07 -380.68311 0 1078918 -380.68311 -380.68311 -9.024157e-10 -2.8382455e-09 7.1766678e-10 -5.8666834e-10 -380.68311 0 Loop time of 1.40569 on 1 procs for 798 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.682987799 -380.683111395 -380.683111395 Force two-norm initial, final = 0.450836 7.54598e-12 Force max component initial, final = 0.329025 2.47807e-12 Final line search alpha, max atom move = 1 2.47807e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2625 | 1.2625 | 1.2625 | 0.0 | 89.82 Neigh | 0.01762 | 0.01762 | 0.01762 | 0.0 | 1.25 Comm | 0.031086 | 0.031086 | 0.031086 | 0.0 | 2.21 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 0.06 Other | | 0.09346 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 1078918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078918 -380.64244 -380.64244 166.33731 -171.26761 385.13144 285.14809 -380.64244 0 1079000 -380.64268 -380.64268 3.5088774 6.748221 3.5496296 0.22878158 -380.64268 0 1079100 -380.64268 -380.64268 2.7652076 0.90495051 2.1902867 5.2003856 -380.64268 0 1079200 -380.64268 -380.64268 0.85524456 0.65369144 1.427595 0.48444728 -380.64268 0 1079300 -380.64268 -380.64268 0.70951396 1.3278605 0.29909806 0.5015833 -380.64268 0 1079400 -380.64268 -380.64268 -0.0031223407 -0.039650929 0.0004193395 0.029864567 -380.64268 0 1079500 -380.64268 -380.64268 0.0074606952 0.0050302749 0.0038515761 0.013500235 -380.64268 0 1079600 -380.64268 -380.64268 0.0057144971 0.024444569 0.023171152 -0.03047223 -380.64268 0 1079700 -380.64268 -380.64268 -2.9620531e-05 7.8233727e-06 -0.00012731679 3.0631829e-05 -380.64268 0 1079800 -380.64268 -380.64268 6.0752095e-07 -2.2821499e-06 8.5191882e-06 -4.4144755e-06 -380.64268 0 1079900 -380.64268 -380.64268 1.1810569e-08 1.4033672e-07 6.8246053e-08 -1.7315107e-07 -380.64268 0 1079976 -380.64268 -380.64268 1.0144199e-09 1.0428273e-09 1.3952592e-09 6.0517332e-10 -380.64268 0 Loop time of 1.85455 on 1 procs for 1058 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.64244332 -380.642682069 -380.642682069 Force two-norm initial, final = 0.445974 2.1425e-12 Force max component initial, final = 0.336158 1.2177e-12 Final line search alpha, max atom move = 1 1.2177e-12 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6735 | 1.6735 | 1.6735 | 0.0 | 90.24 Neigh | 0.014886 | 0.014886 | 0.014886 | 0.0 | 0.80 Comm | 0.040917 | 0.040917 | 0.040917 | 0.0 | 2.21 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.01 Modify | 0.001128 | 0.001128 | 0.001128 | 0.0 | 0.06 Other | | 0.1239 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 1079976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079976 -380.58371 -380.58371 288.01009 -12.312499 407.18031 469.16246 -380.58371 0 1080000 -380.58428 -380.58428 -11.815735 -16.810654 -12.459164 -6.1773883 -380.58428 0 1080100 -380.58435 -380.58435 0.98187341 0.4323587 1.0873738 1.4258877 -380.58435 0 1080200 -380.58435 -380.58435 1.1819155 0.91617762 1.1271934 1.5023754 -380.58435 0 1080300 -380.58435 -380.58435 0.59049486 1.3475751 0.15775175 0.26615775 -380.58435 0 1080400 -380.58435 -380.58435 0.18361707 0.37777528 0.080829382 0.092246562 -380.58435 0 1080500 -380.58435 -380.58435 0.011117548 -0.0010705861 0.022649432 0.011773799 -380.58435 0 1080530 -380.58435 -380.58435 0.0088494597 -0.010336569 0.0094091268 0.027475821 -380.58435 0 Loop time of 1.01196 on 1 procs for 554 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.583712115 -380.58434878 -380.58434878 Force two-norm initial, final = 0.548128 2.84884e-05 Force max component initial, final = 0.409548 2.39853e-05 Final line search alpha, max atom move = 1 2.39853e-05 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89079 | 0.89079 | 0.89079 | 0.0 | 88.03 Neigh | 0.031697 | 0.031697 | 0.031697 | 0.0 | 3.13 Comm | 0.022848 | 0.022848 | 0.022848 | 0.0 | 2.26 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.06 Other | | 0.06588 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36046 ave 36046 max 36046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36046 Ave neighs/atom = 310.741 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 : 1080530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080530 -380.51563 -380.51563 319.07936 -31.272846 375.6376 612.87333 -380.51563 0 1080600 -380.51686 -380.51686 -10.519987 -39.210276 -1.8554562 9.5057728 -380.51686 0 1080700 -380.51688 -380.51688 1.9759561 -0.93358688 2.1311647 4.7302905 -380.51688 0 1080800 -380.51688 -380.51688 1.5298745 -0.57214578 4.0315223 1.1302469 -380.51688 0 1080900 -380.51688 -380.51688 -0.017869133 0.0079956641 -0.040869803 -0.020733259 -380.51688 0 1080958 -380.51688 -380.51688 -0.0064015393 -0.0085002748 -0.0021119649 -0.0085923783 -380.51688 0 Loop time of 0.783778 on 1 procs for 428 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.515634615 -380.516881834 -380.516881834 Force two-norm initial, final = 0.638729 3.7911e-05 Force max component initial, final = 0.5351 1.05128e-05 Final line search alpha, max atom move = 1 1.05128e-05 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66544 | 0.66544 | 0.66544 | 0.0 | 84.90 Neigh | 0.050633 | 0.050633 | 0.050633 | 0.0 | 6.46 Comm | 0.018687 | 0.018687 | 0.018687 | 0.0 | 2.38 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.06 Other | | 0.04847 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36030 ave 36030 max 36030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36030 Ave neighs/atom = 310.603 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 : 1080958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080958 -380.44721 -380.44721 230.82793 -223.35026 303.72959 612.10446 -380.44721 0 1081000 -380.44851 -380.44851 -18.488396 -18.217081 -28.639182 -8.6089261 -380.44851 0 1081100 -380.44858 -380.44858 -1.6501136 -1.7582496 -0.91580515 -2.2762861 -380.44858 0 1081200 -380.44858 -380.44858 -0.44700876 -0.3656728 -0.59060475 -0.38474874 -380.44858 0 1081300 -380.44858 -380.44858 0.01939715 0.017505897 -0.31451474 0.35520029 -380.44858 0 1081400 -380.44858 -380.44858 0.029875769 0.08414611 0.056779419 -0.051298223 -380.44858 0 1081500 -380.44858 -380.44858 0.00081785853 0.0016766199 0.00090972364 -0.00013276793 -380.44858 0 1081600 -380.44858 -380.44858 8.0725443e-05 9.3325126e-05 9.5816463e-05 5.3034739e-05 -380.44858 0 1081700 -380.44858 -380.44858 -3.7262968e-09 -9.1685226e-09 -4.5225007e-08 4.3214639e-08 -380.44858 0 1081800 -380.44858 -380.44858 6.7134184e-09 -2.099923e-08 3.0045822e-08 1.1093663e-08 -380.44858 0 1081839 -380.44858 -380.44858 -1.4633255e-09 -2.7152302e-09 -1.2806207e-09 -3.9412568e-10 -380.44858 0 Loop time of 1.55829 on 1 procs for 881 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 = -380.447212715 -380.448581751 -380.448581751 Force two-norm initial, final = 0.638947 4.00221e-12 Force max component initial, final = 0.534545 2.37208e-12 Final line search alpha, max atom move = 1 2.37208e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3866 | 1.3866 | 1.3866 | 0.0 | 88.98 Neigh | 0.033517 | 0.033517 | 0.033517 | 0.0 | 2.15 Comm | 0.034947 | 0.034947 | 0.034947 | 0.0 | 2.24 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.00093675 | 0.00093675 | 0.00093675 | 0.0 | 0.06 Other | | 0.102 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35990 ave 35990 max 35990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35990 Ave neighs/atom = 310.259 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 : 1081839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081839 -380.38457 -380.38457 92.813247 -438.00243 219.27184 497.17033 -380.38457 0 1081900 -380.38552 -380.38552 -31.64182 -30.495645 -39.979703 -24.450112 -380.38552 0 1082000 -380.38553 -380.38553 -0.37546886 -2.3071478 -0.92738638 2.1081276 -380.38553 0 1082100 -380.38553 -380.38553 -0.26658343 1.1187501 1.2494388 -3.1679392 -380.38553 0 1082200 -380.38553 -380.38553 -0.010187193 -0.055292049 0.02775588 -0.0030254103 -380.38553 0 1082300 -380.38553 -380.38553 0.00012207826 0.0032364653 0.007036229 -0.0099064596 -380.38553 0 1082314 -380.38553 -380.38553 0.0038400018 -0.00043057634 0.005142632 0.0068079497 -380.38553 0 Loop time of 0.853257 on 1 procs for 475 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.384566279 -380.385532736 -380.385532736 Force two-norm initial, final = 0.616804 7.48001e-06 Force max component initial, final = 0.434246 5.9452e-06 Final line search alpha, max atom move = 1 5.9452e-06 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74986 | 0.74986 | 0.74986 | 0.0 | 87.88 Neigh | 0.027916 | 0.027916 | 0.027916 | 0.0 | 3.27 Comm | 0.019402 | 0.019402 | 0.019402 | 0.0 | 2.27 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.06 Other | | 0.05547 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35970 ave 35970 max 35970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35970 Ave neighs/atom = 310.086 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1082314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082314 -380.33391 -380.33391 22.619646 -431.54294 139.1433 360.25858 -380.33391 0 1082400 -380.33443 -380.33443 -0.83290708 -1.6065519 -0.59647458 -0.29569477 -380.33443 0 1082500 -380.33444 -380.33444 -0.020818635 -0.13504767 0.11837264 -0.045780873 -380.33444 0 1082600 -380.33444 -380.33444 -0.12328213 -0.16315263 -0.084910026 -0.12178374 -380.33444 0 1082700 -380.33444 -380.33444 -0.0036598559 -0.00041770839 -0.0012364163 -0.0093254429 -380.33444 0 1082800 -380.33444 -380.33444 1.4691965e-05 1.3484847e-05 1.0950502e-05 1.9640545e-05 -380.33444 0 1082880 -380.33444 -380.33444 -5.0675741e-10 -3.9368275e-08 1.0871414e-08 2.6976588e-08 -380.33444 0 Loop time of 1.03046 on 1 procs for 566 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.333914502 -380.334438916 -380.334438916 Force two-norm initial, final = 0.510008 4.62738e-11 Force max component initial, final = 0.376956 3.4399e-11 Final line search alpha, max atom move = 1 3.4399e-11 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88036 | 0.88036 | 0.88036 | 0.0 | 85.43 Neigh | 0.059513 | 0.059513 | 0.059513 | 0.0 | 5.78 Comm | 0.025005 | 0.025005 | 0.025005 | 0.0 | 2.43 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.06 Other | | 0.06488 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 Neighbor list builds = 89 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 : 1082880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082880 -380.30307 -380.30307 0.095875324 -255.76815 57.861699 198.19407 -380.30307 0 1082900 -380.3032 -380.3032 -5.2073972 -9.8964842 8.712715 -14.438422 -380.3032 0 1083000 -380.30323 -380.30323 -0.34865557 0.89656603 -1.1714086 -0.7711241 -380.30323 0 1083100 -380.30323 -380.30323 1.8400547 2.161789 1.6247186 1.7336565 -380.30323 0 1083200 -380.30323 -380.30323 0.89836225 1.0716431 0.80924149 0.81420222 -380.30323 0 1083300 -380.30323 -380.30323 -0.010495763 0.039618996 -0.043475122 -0.027631164 -380.30323 0 1083400 -380.30323 -380.30323 -0.0022542054 -0.0023140983 -0.0041084551 -0.00034006278 -380.30323 0 1083500 -380.30323 -380.30323 -5.9708655e-05 6.9114885e-06 -6.985133e-05 -0.00011618612 -380.30323 0 1083600 -380.30323 -380.30323 3.1552164e-08 -4.5566584e-07 1.2720353e-06 -7.2171296e-07 -380.30323 0 1083686 -380.30323 -380.30323 -5.1858436e-08 -7.0716989e-08 -3.5283269e-08 -4.9575049e-08 -380.30323 0 Loop time of 1.37332 on 1 procs for 806 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.303068809 -380.303233242 -380.303233242 Force two-norm initial, final = 0.28915 8.17485e-11 Force max component initial, final = 0.223423 6.17842e-11 Final line search alpha, max atom move = 1 6.17842e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2373 | 1.2373 | 1.2373 | 0.0 | 90.09 Neigh | 0.014504 | 0.014504 | 0.014504 | 0.0 | 1.06 Comm | 0.030132 | 0.030132 | 0.030132 | 0.0 | 2.19 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.06 Other | | 0.09039 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 1083686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083686 -380.29693 -380.29693 -25.389333 -35.849527 -31.336561 -8.9819108 -380.29693 0 1083700 -380.29696 -380.29696 8.1514595 7.5743706 3.9158195 12.964188 -380.29696 0 1083800 -380.29696 -380.29696 -2.8018275 -3.4449954 -4.9589005 -0.0015864777 -380.29696 0 1083900 -380.29697 -380.29697 0.78443461 -0.83097584 -0.45622126 3.6405009 -380.29697 0 1084000 -380.29697 -380.29697 0.19559894 0.017315266 0.079854798 0.48962677 -380.29697 0 1084100 -380.29697 -380.29697 0.09758467 -0.084366563 -0.36329665 0.74041723 -380.29697 0 1084200 -380.29697 -380.29697 -0.0036131944 -0.0081517047 -0.0093605205 0.0066726419 -380.29697 0 1084248 -380.29697 -380.29697 0.004244631 0.008282047 0.0062991324 -0.0018472864 -380.29697 0 Loop time of 0.956338 on 1 procs for 562 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.296933675 -380.296965889 -380.296965889 Force two-norm initial, final = 0.0452838 9.59335e-06 Force max component initial, final = 0.0313163 7.23476e-06 Final line search alpha, max atom move = 1 7.23476e-06 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86359 | 0.86359 | 0.86359 | 0.0 | 90.30 Neigh | 0.0079293 | 0.0079293 | 0.0079293 | 0.0 | 0.83 Comm | 0.021087 | 0.021087 | 0.021087 | 0.0 | 2.21 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.06 Other | | 0.06298 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 1084248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084248 -380.31555 -380.31555 -58.193853 175.57568 -121.81576 -228.34149 -380.31555 0 1084300 -380.31579 -380.31579 -7.6090204 -0.13962115 5.8840638 -28.571504 -380.31579 0 1084400 -380.3158 -380.3158 -1.8149523 -2.002763 -0.74442696 -2.6976669 -380.3158 0 1084500 -380.3158 -380.3158 0.18745609 0.70389663 -1.2571186 1.1155902 -380.3158 0 1084600 -380.3158 -380.3158 0.022124446 -0.1005252 -0.015124752 0.18202329 -380.3158 0 1084700 -380.3158 -380.3158 1.9325308e-05 0.00035484607 0.0002032739 -0.00050014405 -380.3158 0 1084709 -380.3158 -380.3158 0.0004983808 0.00089400143 0.0021744974 -0.0015733564 -380.3158 0 Loop time of 0.836122 on 1 procs for 461 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.315553288 -380.315798604 -380.315798604 Force two-norm initial, final = 0.277186 2.49649e-06 Force max component initial, final = 0.199463 1.89948e-06 Final line search alpha, max atom move = 1 1.89948e-06 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72574 | 0.72574 | 0.72574 | 0.0 | 86.80 Neigh | 0.035438 | 0.035438 | 0.035438 | 0.0 | 4.24 Comm | 0.020065 | 0.020065 | 0.020065 | 0.0 | 2.40 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.06 Other | | 0.05428 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1084709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084709 -380.35478 -380.35478 -106.74845 312.36361 -209.00866 -423.60032 -380.35478 0 1084800 -380.35549 -380.35549 16.709397 12.001149 8.5598631 29.567179 -380.35549 0 1084900 -380.3555 -380.3555 1.074534 1.672435 0.94350578 0.60766115 -380.3555 0 1085000 -380.3555 -380.3555 0.21771717 -0.12643724 0.42781196 0.3517768 -380.3555 0 1085100 -380.3555 -380.3555 -0.0020863675 0.024561612 -0.019676004 -0.01114471 -380.3555 0 1085106 -380.3555 -380.3555 -0.0042487683 0.00026618387 -0.00070150362 -0.012310985 -380.3555 0 Loop time of 0.752281 on 1 procs for 397 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 = -380.354780717 -380.355501238 -380.355501238 Force two-norm initial, final = 0.501082 1.84771e-05 Force max component initial, final = 0.370006 1.07547e-05 Final line search alpha, max atom move = 1 1.07547e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63573 | 0.63573 | 0.63573 | 0.0 | 84.51 Neigh | 0.049359 | 0.049359 | 0.049359 | 0.0 | 6.56 Comm | 0.018483 | 0.018483 | 0.018483 | 0.0 | 2.46 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.06 Other | | 0.04819 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1085106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085106 -380.40903 -380.40903 -216.96598 242.73029 -300.56734 -593.06088 -380.40903 0 1085200 -380.41031 -380.41031 12.913326 -10.379272 9.8847108 39.234539 -380.41031 0 1085300 -380.41034 -380.41034 -1.6143091 1.2263353 -0.33147372 -5.7377888 -380.41034 0 1085400 -380.41034 -380.41034 0.095101642 -0.039854438 0.73683516 -0.4116758 -380.41034 0 1085500 -380.41034 -380.41034 0.20909501 0.22039919 0.25827742 0.14860841 -380.41034 0 1085600 -380.41034 -380.41034 -6.5423245e-05 -0.00032071348 -0.00015603994 0.00028048369 -380.41034 0 1085700 -380.41034 -380.41034 1.1987814e-05 1.1289315e-05 1.8685584e-05 5.9885425e-06 -380.41034 0 1085800 -380.41034 -380.41034 -2.4147284e-06 -2.7301086e-06 -1.9214814e-06 -2.5925952e-06 -380.41034 0 1085900 -380.41034 -380.41034 2.0274356e-08 1.9484692e-08 2.0367464e-08 2.0970912e-08 -380.41034 0 1085938 -380.41034 -380.41034 -1.4602102e-08 -1.2425059e-08 -3.1696255e-09 -2.8211622e-08 -380.41034 0 Loop time of 1.57626 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 = -380.409026495 -380.410342692 -380.410342692 Force two-norm initial, final = 0.628332 2.80843e-11 Force max component initial, final = 0.517975 2.46424e-11 Final line search alpha, max atom move = 1 2.46424e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3032 | 1.3032 | 1.3032 | 0.0 | 82.68 Neigh | 0.13215 | 0.13215 | 0.13215 | 0.0 | 8.38 Comm | 0.040202 | 0.040202 | 0.040202 | 0.0 | 2.55 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.0009141 | 0.0009141 | 0.0009141 | 0.0 | 0.06 Other | | 0.09952 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35962 ave 35962 max 35962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35962 Ave neighs/atom = 310.017 Neighbor list builds = 192 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1085938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085938 -380.47317 -380.47317 -322.06035 92.088849 -388.42228 -669.84762 -380.47317 0 1086000 -380.47463 -380.47463 -32.418655 -23.906465 -29.020239 -44.329261 -380.47463 0 1086100 -380.4747 -380.4747 0.5417639 10.156399 5.929595 -14.460703 -380.4747 0 1086200 -380.47471 -380.47471 -3.7934301 -6.5082314 -6.1338674 1.2618086 -380.47471 0 1086300 -380.47471 -380.47471 -2.7575759 -3.8075518 -1.9941579 -2.4710181 -380.47471 0 1086400 -380.47471 -380.47471 0.75881312 0.67303852 0.72744338 0.87595745 -380.47471 0 1086500 -380.47471 -380.47471 0.0072804018 0.038940672 0.016045363 -0.03314483 -380.47471 0 1086600 -380.47471 -380.47471 0.0078373899 0.01516557 0.037132667 -0.028786068 -380.47471 0 1086700 -380.47471 -380.47471 0.006929358 0.0029294804 0.009007582 0.0088510116 -380.47471 0 1086800 -380.47471 -380.47471 2.4495379e-05 1.8304145e-05 -1.2523148e-05 6.770514e-05 -380.47471 0 1086900 -380.47471 -380.47471 1.1517128e-07 -4.4357085e-07 2.5896854e-07 5.3011616e-07 -380.47471 0 1087000 -380.47471 -380.47471 1.5407711e-08 -1.565707e-08 2.1343851e-08 4.0536353e-08 -380.47471 0 1087012 -380.47471 -380.47471 1.6704577e-09 9.3270671e-10 -2.6968432e-09 6.7755097e-09 -380.47471 0 Loop time of 1.96396 on 1 procs for 1074 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.473173891 -380.474713412 -380.474713412 Force two-norm initial, final = 0.692699 7.11721e-12 Force max component initial, final = 0.584937 5.91687e-12 Final line search alpha, max atom move = 1 5.91687e-12 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6359 | 1.6359 | 1.6359 | 0.0 | 83.30 Neigh | 0.15482 | 0.15482 | 0.15482 | 0.0 | 7.88 Comm | 0.049462 | 0.049462 | 0.049462 | 0.0 | 2.52 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.01 Modify | 0.0011117 | 0.0011117 | 0.0011117 | 0.0 | 0.06 Other | | 0.1224 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 Neighbor list builds = 222 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1087012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087012 -380.53874 -380.53874 -326.3049 48.45198 -455.31312 -572.05355 -380.53874 0 1087100 -380.53973 -380.53973 1.4043305 3.7620536 -3.3189024 3.7698404 -380.53973 0 1087200 -380.53973 -380.53973 0.22959912 0.52355105 -1.3445393 1.5097857 -380.53973 0 1087300 -380.53973 -380.53973 1.1348962 2.1282556 0.95345886 0.32297432 -380.53973 0 1087400 -380.53973 -380.53973 0.0017474385 0.0017358929 0.011851126 -0.0083447029 -380.53973 0 1087500 -380.53973 -380.53973 0.00021941374 4.1094806e-05 0.00053378528 8.3361126e-05 -380.53973 0 1087600 -380.53973 -380.53973 8.1283943e-07 6.5054877e-07 8.2926501e-07 9.5870451e-07 -380.53973 0 1087674 -380.53973 -380.53973 4.0059197e-09 6.7682557e-09 6.1231607e-09 -8.7365728e-10 -380.53973 0 Loop time of 1.14541 on 1 procs for 662 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.538736449 -380.539731693 -380.539731693 Force two-norm initial, final = 0.648067 8.34584e-12 Force max component initial, final = 0.499423 5.90669e-12 Final line search alpha, max atom move = 1 5.90669e-12 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0077 | 1.0077 | 1.0077 | 0.0 | 87.97 Neigh | 0.033919 | 0.033919 | 0.033919 | 0.0 | 2.96 Comm | 0.026969 | 0.026969 | 0.026969 | 0.0 | 2.35 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.06 Other | | 0.07593 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 Neighbor list builds = 50 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1087674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087674 -380.59297 -380.59297 -207.11405 198.85742 -467.40584 -352.79374 -380.59297 0 1087700 -380.59331 -380.59331 -38.877421 -42.442173 -31.128574 -43.061516 -380.59331 0 1087800 -380.59335 -380.59335 1.0762724 6.6304703 -3.5167034 0.11505012 -380.59335 0 1087900 -380.59335 -380.59335 0.033453083 -0.4682903 1.2059038 -0.63725427 -380.59335 0 1088000 -380.59335 -380.59335 0.025564086 0.067759013 0.027518197 -0.018584953 -380.59335 0 1088100 -380.59335 -380.59335 0.0096230721 0.015703299 0.0060436069 0.0071223109 -380.59335 0 1088151 -380.59335 -380.59335 -0.00014401808 -0.00022599281 -0.0001635264 -4.253504e-05 -380.59335 0 Loop time of 0.881273 on 1 procs for 477 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.592973386 -380.593349259 -380.593349259 Force two-norm initial, final = 0.542659 2.94166e-07 Force max component initial, final = 0.407973 1.97183e-07 Final line search alpha, max atom move = 1 1.97183e-07 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76345 | 0.76345 | 0.76345 | 0.0 | 86.63 Neigh | 0.036789 | 0.036789 | 0.036789 | 0.0 | 4.17 Comm | 0.021226 | 0.021226 | 0.021226 | 0.0 | 2.41 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.06 Other | | 0.05915 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1088151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088151 -380.62546 -380.62546 -56.135304 408.84109 -433.15762 -144.08938 -380.62546 0 1088200 -380.62564 -380.62564 2.428638 1.5097238 2.9889179 2.7872725 -380.62564 0 1088300 -380.62564 -380.62564 0.038934028 0.051475583 0.030466254 0.034860248 -380.62564 0 1088400 -380.62564 -380.62564 0.083257111 0.21438839 0.054649076 -0.019266136 -380.62564 0 1088500 -380.62564 -380.62564 0.0016076511 0.0022760706 0.00092110702 0.0016257758 -380.62564 0 1088600 -380.62564 -380.62564 -1.6145097e-07 -3.8659778e-07 -7.2324003e-08 -2.5431114e-08 -380.62564 0 1088699 -380.62564 -380.62564 -2.2577979e-08 -7.5686274e-09 -9.6837172e-09 -5.0481592e-08 -380.62564 0 Loop time of 0.918513 on 1 procs for 548 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.625462165 -380.625639744 -380.625639744 Force two-norm initial, final = 0.535225 4.56774e-11 Force max component initial, final = 0.378031 4.40577e-11 Final line search alpha, max atom move = 1 4.40577e-11 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82527 | 0.82527 | 0.82527 | 0.0 | 89.85 Neigh | 0.0092142 | 0.0092142 | 0.0092142 | 0.0 | 1.00 Comm | 0.021154 | 0.021154 | 0.021154 | 0.0 | 2.30 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.07 Other | | 0.06212 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 1088699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088699 -380.63161 -380.63161 86.534994 582.1875 -377.05282 54.470308 -380.63161 0 1088700 -380.63176 -380.63176 -194.59495 -172.72531 -219.47157 -191.58797 -380.63176 0 1088800 -380.6318 -380.6318 0.23582656 0.25718238 3.300087 -2.8497897 -380.6318 0 1088900 -380.6318 -380.6318 2.4519658 3.2750285 2.8036306 1.2772382 -380.6318 0 1089000 -380.6318 -380.6318 -0.15113413 -0.55899575 0.13134387 -0.025750505 -380.6318 0 1089100 -380.6318 -380.6318 0.10418134 0.073977091 0.114436 0.12413092 -380.6318 0 1089200 -380.6318 -380.6318 0.00020277436 -0.00038506084 -0.00042417528 0.0014175592 -380.6318 0 1089300 -380.6318 -380.6318 1.1276561e-05 5.1060821e-05 1.5733852e-05 -3.2964992e-05 -380.6318 0 1089400 -380.6318 -380.6318 -4.8728921e-06 -8.0213779e-06 -4.5966432e-06 -2.0006551e-06 -380.6318 0 1089500 -380.6318 -380.6318 4.6679829e-08 2.2233192e-08 9.6447774e-08 2.135852e-08 -380.6318 0 1089586 -380.6318 -380.6318 1.0507062e-09 3.206526e-09 -2.3387127e-10 1.7946392e-10 -380.6318 0 Loop time of 1.47066 on 1 procs for 887 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.631612441 -380.631800705 -380.631800705 Force two-norm initial, final = 0.607439 3.88097e-12 Force max component initial, final = 0.508075 2.79737e-12 Final line search alpha, max atom move = 1 2.79737e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3271 | 1.3271 | 1.3271 | 0.0 | 90.24 Neigh | 0.0093632 | 0.0093632 | 0.0093632 | 0.0 | 0.64 Comm | 0.03325 | 0.03325 | 0.03325 | 0.0 | 2.26 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.01 Modify | 0.0009501 | 0.0009501 | 0.0009501 | 0.0 | 0.06 Other | | 0.09985 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 1089586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089586 -380.61036 -380.61036 196.92153 660.18667 -314.71616 245.29409 -380.61036 0 1089600 -380.61066 -380.61066 8.3160671 -6.7515475 17.799221 13.900528 -380.61066 0 1089700 -380.6107 -380.6107 -3.5267206 -2.7275826 -4.5446916 -3.3078877 -380.6107 0 1089800 -380.6107 -380.6107 -0.25142622 -1.0427875 -0.12849397 0.41700279 -380.6107 0 1089900 -380.6107 -380.6107 0.10737514 0.099576272 0.057082458 0.1654667 -380.6107 0 1090000 -380.6107 -380.6107 0.00079994663 0.00056631919 0.00064143484 0.0011920859 -380.6107 0 1090100 -380.6107 -380.6107 -1.0979859e-05 -5.8801201e-06 -1.5910549e-05 -1.1148907e-05 -380.6107 0 1090200 -380.6107 -380.6107 2.1559592e-08 6.3389475e-09 1.2547373e-08 4.5792455e-08 -380.6107 0 1090261 -380.6107 -380.6107 -2.5680774e-09 3.1191798e-09 -1.6590782e-08 5.7673701e-09 -380.6107 0 Loop time of 1.14955 on 1 procs for 675 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.610361707 -380.610702119 -380.610702119 Force two-norm initial, final = 0.674508 1.63165e-11 Force max component initial, final = 0.576178 1.44864e-11 Final line search alpha, max atom move = 1 1.44864e-11 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0151 | 1.0151 | 1.0151 | 0.0 | 88.30 Neigh | 0.029583 | 0.029583 | 0.029583 | 0.0 | 2.57 Comm | 0.026841 | 0.026841 | 0.026841 | 0.0 | 2.33 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 0.06 Other | | 0.0772 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 1090261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090261 -380.56234 -380.56234 246.21323 601.81887 -266.00605 402.82688 -380.56234 0 1090300 -380.56293 -380.56293 -1.7637582 0.34210446 -2.0184513 -3.6149276 -380.56293 0 1090400 -380.56295 -380.56295 -2.9627784 -1.9022727 -3.8846045 -3.1014579 -380.56295 0 1090500 -380.56295 -380.56295 -2.7210644 -2.5216953 -3.3912694 -2.2502286 -380.56295 0 1090600 -380.56295 -380.56295 -0.25366737 -0.69011755 -0.92270637 0.85182181 -380.56295 0 1090700 -380.56295 -380.56295 0.10348311 0.18207187 0.059366625 0.069010838 -380.56295 0 1090800 -380.56295 -380.56295 0.00040065122 0.00023059557 0.00048568344 0.00048567466 -380.56295 0 1090900 -380.56295 -380.56295 5.2724158e-06 -2.9659831e-07 3.0516516e-06 1.3062194e-05 -380.56295 0 1091000 -380.56295 -380.56295 5.8614241e-09 -4.5948519e-09 -1.7902835e-10 2.2358152e-08 -380.56295 0 1091100 -380.56295 -380.56295 -9.5650567e-09 -1.1933313e-08 -1.3133748e-08 -3.6281098e-09 -380.56295 0 1091122 -380.56295 -380.56295 1.3093893e-09 6.7281649e-09 4.1597302e-09 -6.9597272e-09 -380.56295 0 Loop time of 1.51285 on 1 procs for 861 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.562340165 -380.562947173 -380.562947173 Force two-norm initial, final = 0.676722 1.05936e-11 Force max component initial, final = 0.525308 6.07512e-12 Final line search alpha, max atom move = 1 6.07512e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3463 | 1.3463 | 1.3463 | 0.0 | 88.99 Neigh | 0.026668 | 0.026668 | 0.026668 | 0.0 | 1.76 Comm | 0.034991 | 0.034991 | 0.034991 | 0.0 | 2.31 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.02 Modify | 0.00091529 | 0.00091529 | 0.00091529 | 0.0 | 0.06 Other | | 0.1037 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1091122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091122 -380.48855 -380.48855 215.82278 406.6003 -257.98633 498.85438 -380.48855 0 1091200 -380.48939 -380.48939 3.4146141 18.612196 13.312374 -21.680727 -380.48939 0 1091300 -380.4894 -380.4894 -0.11847054 -1.1169458 1.9468333 -1.1852992 -380.4894 0 1091400 -380.4894 -380.4894 -0.0063836463 -0.0069073447 -0.016900121 0.004656527 -380.4894 0 1091500 -380.4894 -380.4894 -0.014197145 -0.0061718232 -0.012604025 -0.023815586 -380.4894 0 1091600 -380.4894 -380.4894 -1.6582214e-08 1.6873312e-06 1.6790257e-06 -3.4161035e-06 -380.4894 0 1091700 -380.4894 -380.4894 5.1486666e-09 1.1123652e-08 -3.5690426e-09 7.8913909e-09 -380.4894 0 1091786 -380.4894 -380.4894 -3.8628062e-09 -1.7162393e-09 -4.9993565e-09 -4.8728229e-09 -380.4894 0 Loop time of 1.15319 on 1 procs for 664 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.488545427 -380.489396113 -380.489396113 Force two-norm initial, final = 0.611168 6.48539e-12 Force max component initial, final = 0.435511 4.36644e-12 Final line search alpha, max atom move = 1 4.36644e-12 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99829 | 0.99829 | 0.99829 | 0.0 | 86.57 Neigh | 0.049635 | 0.049635 | 0.049635 | 0.0 | 4.30 Comm | 0.027887 | 0.027887 | 0.027887 | 0.0 | 2.42 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.06 Other | | 0.07659 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1091786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091786 -380.3898 -380.3898 152.59347 165.81412 -254.62732 546.5936 -380.3898 0 1091800 -380.39059 -380.39059 10.074594 1.0107055 -13.950334 43.163411 -380.39059 0 1091900 -380.39083 -380.39083 -7.0975722 -17.194288 -3.5673326 -0.53109638 -380.39083 0 1092000 -380.39083 -380.39083 0.10631614 0.22735622 -0.32963077 0.42122297 -380.39083 0 1092100 -380.39083 -380.39083 -0.0061970947 -0.0081191475 0.0047153394 -0.015187476 -380.39083 0 1092200 -380.39083 -380.39083 -0.010820089 -0.0095671603 -0.017685035 -0.0052080715 -380.39083 0 1092300 -380.39083 -380.39083 -0.0035847177 -0.0070576172 -0.0013662384 -0.0023302976 -380.39083 0 1092400 -380.39083 -380.39083 -0.0009984118 -0.0016773169 -0.00068161904 -0.0006362995 -380.39083 0 1092500 -380.39083 -380.39083 -4.5326581e-06 -1.1233333e-05 -2.3121356e-05 2.0756714e-05 -380.39083 0 1092600 -380.39083 -380.39083 -2.4254082e-08 -3.3503049e-08 -1.3840231e-08 -2.5418965e-08 -380.39083 0 1092653 -380.39083 -380.39083 4.6706003e-09 2.3750567e-08 6.5878144e-09 -1.6326581e-08 -380.39083 0 Loop time of 1.49986 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 = -380.38979968 -380.390833495 -380.390833495 Force two-norm initial, final = 0.5545 2.63009e-11 Force max component initial, final = 0.477268 2.07397e-11 Final line search alpha, max atom move = 1 2.07397e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3156 | 1.3156 | 1.3156 | 0.0 | 87.72 Neigh | 0.048048 | 0.048048 | 0.048048 | 0.0 | 3.20 Comm | 0.035291 | 0.035291 | 0.035291 | 0.0 | 2.35 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 0.06 Other | | 0.09982 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5914 ave 5914 max 5914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35962 ave 35962 max 35962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35962 Ave neighs/atom = 310.017 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 : 1092653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092653 -380.26878 -380.26878 104.32015 -44.969246 -220.12394 578.05365 -380.26878 0 1092700 -380.27001 -380.27001 6.6060512 22.799247 -9.6410371 6.659944 -380.27001 0 1092800 -380.27007 -380.27007 -2.1391218 -4.9300921 -3.3354719 1.8481986 -380.27007 0 1092900 -380.27008 -380.27008 -0.9183694 0.16899923 -1.1241104 -1.799997 -380.27008 0 1093000 -380.27008 -380.27008 0.12276412 0.090376337 0.14871827 0.12919775 -380.27008 0 1093100 -380.27008 -380.27008 -0.054872199 -0.024344757 -0.081614656 -0.058657186 -380.27008 0 1093200 -380.27008 -380.27008 -0.0012410635 -0.0012979768 -0.0013162894 -0.0011089244 -380.27008 0 1093300 -380.27008 -380.27008 -0.00037018861 -0.00045807458 -0.00032650159 -0.00032598965 -380.27008 0 1093400 -380.27008 -380.27008 -4.9642302e-09 -9.0307578e-09 -5.0340421e-08 4.4478488e-08 -380.27008 0 1093500 -380.27008 -380.27008 8.7321974e-09 -5.8655053e-09 5.0296349e-08 -1.8234251e-08 -380.27008 0 1093529 -380.27008 -380.27008 -8.5253306e-10 1.0903285e-08 -4.3244641e-09 -9.1364198e-09 -380.27008 0 Loop time of 1.54368 on 1 procs for 876 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.268780259 -380.270081637 -380.270081637 Force two-norm initial, final = 0.55306 1.39354e-11 Force max component initial, final = 0.504805 9.52341e-12 Final line search alpha, max atom move = 1 9.52341e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3528 | 1.3528 | 1.3528 | 0.0 | 87.63 Neigh | 0.050088 | 0.050088 | 0.050088 | 0.0 | 3.24 Comm | 0.036594 | 0.036594 | 0.036594 | 0.0 | 2.37 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.00095296 | 0.00095296 | 0.00095296 | 0.0 | 0.06 Other | | 0.1031 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 1093529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093529 -380.13016 -380.13016 56.978361 -233.84519 -195.0834 599.86368 -380.13016 0 1093600 -380.13185 -380.13185 -4.1231795 60.814297 -10.169418 -63.014418 -380.13185 0 1093700 -380.13192 -380.13192 -8.8729765 -19.007266 -13.274721 5.6630572 -380.13192 0 1093800 -380.13193 -380.13193 -1.0957646 0.32000643 -0.13002181 -3.4772785 -380.13193 0 1093900 -380.13193 -380.13193 -1.4517308 -0.81918402 -1.3529828 -2.1830257 -380.13193 0 1094000 -380.13193 -380.13193 0.18568509 0.19671464 0.1925175 0.16782313 -380.13193 0 1094100 -380.13193 -380.13193 0.32101464 0.39666086 0.23915925 0.32722383 -380.13193 0 1094200 -380.13193 -380.13193 0.16592353 0.10017515 0.2173438 0.18025165 -380.13193 0 1094300 -380.13193 -380.13193 -0.00093966007 0.042309451 -0.0081937935 -0.036934637 -380.13193 0 1094400 -380.13193 -380.13193 -0.037257111 -0.061130515 -0.017648099 -0.032992719 -380.13193 0 1094500 -380.13193 -380.13193 -0.0033408202 -0.0051762291 0.0013158132 -0.0061620448 -380.13193 0 1094600 -380.13193 -380.13193 0.0019122574 0.002797418 0.002703267 0.00023608728 -380.13193 0 1094700 -380.13193 -380.13193 -1.1811673e-05 -2.7012961e-05 -6.115967e-06 -2.3060913e-06 -380.13193 0 1094800 -380.13193 -380.13193 -7.2896245e-07 -1.5632507e-06 -2.7873436e-07 -3.4490229e-07 -380.13193 0 1094900 -380.13193 -380.13193 -3.883668e-08 6.4104337e-08 -1.2620161e-07 -5.4412765e-08 -380.13193 0 1095000 -380.13193 -380.13193 -5.2268534e-09 -3.7083712e-10 -1.8128145e-08 2.8184216e-09 -380.13193 0 1095006 -380.13193 -380.13193 -1.7040978e-09 -3.619578e-09 7.8432428e-09 -9.3359581e-09 -380.13193 0 Loop time of 2.68927 on 1 procs for 1477 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.130163489 -380.131930165 -380.131930165 Force two-norm initial, final = 0.602568 1.13906e-11 Force max component initial, final = 0.523908 8.15167e-12 Final line search alpha, max atom move = 1 8.15167e-12 Iterations, force evaluations = 1477 2954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2938 | 2.2938 | 2.2938 | 0.0 | 85.29 Neigh | 0.15192 | 0.15192 | 0.15192 | 0.0 | 5.65 Comm | 0.065705 | 0.065705 | 0.065705 | 0.0 | 2.44 Output | 0.0003624 | 0.0003624 | 0.0003624 | 0.0 | 0.01 Modify | 0.0015955 | 0.0015955 | 0.0015955 | 0.0 | 0.06 Other | | 0.1759 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 Neighbor list builds = 213 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1095006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095006 -379.97943 -379.97943 5.2683987 -408.16576 -187.64407 611.61502 -379.97943 0 1095100 -379.98187 -379.98187 12.551029 15.944614 4.5236254 17.184849 -379.98187 0 1095200 -379.98188 -379.98188 1.0546568 -1.3545857 1.5722466 2.9463096 -379.98188 0 1095300 -379.98188 -379.98188 -0.076747336 -0.054291834 -0.11077387 -0.065176304 -379.98188 0 1095400 -379.98188 -379.98188 0.0008331972 0.00085526538 0.00085967851 0.0007846477 -379.98188 0 1095500 -379.98188 -379.98188 1.0420076e-07 8.7508746e-08 6.0784029e-08 1.6430951e-07 -379.98188 0 1095519 -379.98188 -379.98188 5.8349441e-08 5.2478149e-08 7.1296104e-08 5.1274069e-08 -379.98188 0 Loop time of 0.932489 on 1 procs for 513 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 = -379.979433221 -379.981877107 -379.981877107 Force two-norm initial, final = 0.681514 8.96265e-11 Force max component initial, final = 0.534224 6.2281e-11 Final line search alpha, max atom move = 1 6.2281e-11 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79318 | 0.79318 | 0.79318 | 0.0 | 85.06 Neigh | 0.055624 | 0.055624 | 0.055624 | 0.0 | 5.97 Comm | 0.02274 | 0.02274 | 0.02274 | 0.0 | 2.44 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00055552 | 0.00055552 | 0.00055552 | 0.0 | 0.06 Other | | 0.06028 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 1095519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095519 -379.82329 -379.82329 5.1676429 -450.0361 -145.32828 610.86731 -379.82329 0 1095600 -379.8264 -379.8264 -9.67906 -3.6168008 -12.270935 -13.149444 -379.8264 0 1095700 -379.82642 -379.82642 6.406544 6.4424019 2.7638435 10.013386 -379.82642 0 1095800 -379.82642 -379.82642 -0.6894588 1.4722647 0.25130198 -3.7919431 -379.82642 0 1095900 -379.82642 -379.82642 -0.22706467 -0.61595449 -0.38018594 0.31494641 -379.82642 0 1096000 -379.82642 -379.82642 -0.058802256 -0.40399788 -0.032183053 0.25977417 -379.82642 0 1096100 -379.82642 -379.82642 0.0014846346 0.001463692 0.0015158862 0.0014743258 -379.82642 0 1096200 -379.82642 -379.82642 -6.0617129e-05 -6.4377522e-05 -5.7598254e-05 -5.9875611e-05 -379.82642 0 1096300 -379.82642 -379.82642 4.9694164e-09 -2.899546e-08 1.0514975e-08 3.3388734e-08 -379.82642 0 1096347 -379.82642 -379.82642 1.7496016e-08 2.2491807e-08 2.6474126e-08 3.5221151e-09 -379.82642 0 Loop time of 1.48345 on 1 procs for 828 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.82329065 -379.826420651 -379.826420651 Force two-norm initial, final = 0.69835 3.70377e-11 Force max component initial, final = 0.533625 2.31288e-11 Final line search alpha, max atom move = 1 2.31288e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2881 | 1.2881 | 1.2881 | 0.0 | 86.83 Neigh | 0.060285 | 0.060285 | 0.060285 | 0.0 | 4.06 Comm | 0.03542 | 0.03542 | 0.03542 | 0.0 | 2.39 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.00088835 | 0.00088835 | 0.00088835 | 0.0 | 0.06 Other | | 0.09857 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 1096347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096347 -379.86533 -379.86533 -31.19888 -33.892378 108.10762 -167.81188 -379.86533 0 1096400 -379.86551 -379.86551 11.017229 14.313854 9.839609 8.8982234 -379.86551 0 1096500 -379.86551 -379.86551 1.7198033 2.2832799 -0.70055892 3.5766889 -379.86551 0 1096600 -379.86551 -379.86551 -0.014793209 -0.0098410446 -0.014968987 -0.019569595 -379.86551 0 1096700 -379.86551 -379.86551 -5.4807343e-05 0.0050082388 -0.0042181423 -0.00095451854 -379.86551 0 1096800 -379.86551 -379.86551 -3.9011235e-06 -4.6771468e-06 -2.9788146e-06 -4.0474092e-06 -379.86551 0 1096900 -379.86551 -379.86551 -3.5532022e-08 -1.2224412e-07 -4.3313438e-08 5.8961493e-08 -379.86551 0 1096915 -379.86551 -379.86551 1.5771854e-09 -5.7298339e-08 3.6433747e-08 2.5596148e-08 -379.86551 0 Loop time of 0.981208 on 1 procs for 568 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.865330121 -379.865511747 -379.865511747 Force two-norm initial, final = 0.181761 6.39814e-11 Force max component initial, final = 0.146615 5.00589e-11 Final line search alpha, max atom move = 1 5.00589e-11 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8713 | 0.8713 | 0.8713 | 0.0 | 88.80 Neigh | 0.021212 | 0.021212 | 0.021212 | 0.0 | 2.16 Comm | 0.022438 | 0.022438 | 0.022438 | 0.0 | 2.29 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.06 Other | | 0.06552 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 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 : 1096915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096915 -379.71471 -379.71471 36.280831 -400.71701 -69.664421 579.22392 -379.71471 0 1097000 -379.71777 -379.71777 -0.60543455 6.7859208 16.112244 -24.714468 -379.71777 0 1097100 -379.7178 -379.7178 -2.4995265 -3.6808287 -2.0941588 -1.7235922 -379.7178 0 1097200 -379.7178 -379.7178 0.62551367 -0.252604 -0.4769715 2.6061165 -379.7178 0 1097300 -379.7178 -379.7178 0.02535109 -0.19453832 0.2197526 0.050838993 -379.7178 0 1097400 -379.7178 -379.7178 0.028895378 0.0063877778 0.073340869 0.0069574862 -379.7178 0 1097500 -379.7178 -379.7178 0.0078150125 0.00031558738 0.01118375 0.0119457 -379.7178 0 1097600 -379.7178 -379.7178 0.00031039516 -0.00096981288 0.0012627731 0.00063822525 -379.7178 0 1097661 -379.7178 -379.7178 3.1342714e-05 0.00016446471 0.00018178535 -0.00025222191 -379.7178 0 Loop time of 1.34749 on 1 procs for 746 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.714712304 -379.717796898 -379.717796898 Force two-norm initial, final = 0.644166 3.07893e-07 Force max component initial, final = 0.506034 2.20306e-07 Final line search alpha, max atom move = 1 2.20306e-07 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1631 | 1.1631 | 1.1631 | 0.0 | 86.31 Neigh | 0.062444 | 0.062444 | 0.062444 | 0.0 | 4.63 Comm | 0.032321 | 0.032321 | 0.032321 | 0.0 | 2.40 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00083947 | 0.00083947 | 0.00083947 | 0.0 | 0.06 Other | | 0.08866 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35875 ave 35875 max 35875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35875 Ave neighs/atom = 309.267 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 : 1097661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097661 -379.57491 -379.57491 105.02846 -285.2621 7.9486915 592.3988 -379.57491 0 1097700 -379.57826 -379.57826 -2.601515 19.936504 -13.052288 -14.688761 -379.57826 0 1097800 -379.57841 -379.57841 5.0405504 8.1459885 3.3169697 3.6586931 -379.57841 0 1097900 -379.57844 -379.57844 0.7146181 -3.7517155 4.5878949 1.3076749 -379.57844 0 1098000 -379.57844 -379.57844 0.41984061 1.6621419 -0.66553549 0.26291546 -379.57844 0 1098100 -379.57844 -379.57844 0.094423881 -0.048532505 0.33009249 0.0017116606 -379.57844 0 1098200 -379.57844 -379.57844 0.00099093683 0.00078808176 -0.00048349348 0.0026682222 -379.57844 0 1098300 -379.57844 -379.57844 0.00073112598 0.00088409092 0.00057240805 0.00073687898 -379.57844 0 1098400 -379.57844 -379.57844 3.4148239e-06 -5.8870927e-05 6.2364566e-05 6.7508329e-06 -379.57844 0 1098458 -379.57844 -379.57844 -7.5950526e-08 4.8543467e-07 -1.568701e-06 8.5541474e-07 -379.57844 0 Loop time of 1.39044 on 1 procs for 797 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 = -379.574906235 -379.578441366 -379.578441366 Force two-norm initial, final = 0.604381 1.6311e-09 Force max component initial, final = 0.517636 1.37096e-09 Final line search alpha, max atom move = 1 1.37096e-09 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.196 | 1.196 | 1.196 | 0.0 | 86.02 Neigh | 0.070378 | 0.070378 | 0.070378 | 0.0 | 5.06 Comm | 0.033428 | 0.033428 | 0.033428 | 0.0 | 2.40 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.06 Other | | 0.08968 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35875 ave 35875 max 35875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35875 Ave neighs/atom = 309.267 Neighbor list builds = 96 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1098458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098458 -379.45244 -379.45244 170.744 -172.10831 73.588482 610.75183 -379.45244 0 1098500 -379.45604 -379.45604 -21.225947 -31.014981 -41.771605 9.1087437 -379.45604 0 1098600 -379.45619 -379.45619 5.7073282 4.4253481 1.9589404 10.737696 -379.45619 0 1098700 -379.4562 -379.4562 -0.43650894 -0.95347377 1.5665027 -1.9225557 -379.4562 0 1098800 -379.4562 -379.4562 0.4032424 0.69105526 0.11321773 0.40545421 -379.4562 0 1098900 -379.4562 -379.4562 0.50445411 0.48665837 0.57675935 0.44994462 -379.4562 0 1099000 -379.4562 -379.4562 0.0018507527 0.0034745566 0.00089532715 0.0011823743 -379.4562 0 1099100 -379.4562 -379.4562 -1.4884729e-05 5.0538199e-07 -9.2046137e-06 -3.5954954e-05 -379.4562 0 1099200 -379.4562 -379.4562 -9.3430793e-07 -1.0089937e-06 -9.4333645e-07 -8.5059366e-07 -379.4562 0 1099300 -379.4562 -379.4562 -2.9872757e-09 -3.3637154e-09 9.9278936e-11 -5.6973907e-09 -379.4562 0 1099352 -379.4562 -379.4562 2.0521345e-09 1.2262091e-08 -1.5767441e-09 -4.5289432e-09 -379.4562 0 Loop time of 1.57235 on 1 procs for 894 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.452444914 -379.45620292 -379.45620292 Force two-norm initial, final = 0.587214 1.1822e-11 Force max component initial, final = 0.533824 1.07235e-11 Final line search alpha, max atom move = 1 1.07235e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3463 | 1.3463 | 1.3463 | 0.0 | 85.62 Neigh | 0.08593 | 0.08593 | 0.08593 | 0.0 | 5.47 Comm | 0.038324 | 0.038324 | 0.038324 | 0.0 | 2.44 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.01 Modify | 0.0009129 | 0.0009129 | 0.0009129 | 0.0 | 0.06 Other | | 0.1007 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35871 ave 35871 max 35871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35871 Ave neighs/atom = 309.233 Neighbor list builds = 123 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 : 1099352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099352 -379.35434 -379.35434 207.92304 -116.25792 121.61385 618.41319 -379.35434 0 1099400 -379.3576 -379.3576 13.219348 44.682481 32.06119 -37.085627 -379.3576 0 1099500 -379.3579 -379.3579 6.7817176 7.7474085 11.995111 0.60263354 -379.3579 0 1099600 -379.35791 -379.35791 0.0051104144 0.24164616 -1.1962212 0.96990631 -379.35791 0 1099700 -379.35791 -379.35791 0.0096407796 0.012085909 0.012892309 0.0039441208 -379.35791 0 1099800 -379.35791 -379.35791 0.0011638083 8.6056157e-05 0.0018369192 0.0015684497 -379.35791 0 1099900 -379.35791 -379.35791 -1.156679e-05 -1.6158383e-05 -1.2865834e-05 -5.6761529e-06 -379.35791 0 1099998 -379.35791 -379.35791 -2.3142787e-08 -1.0237044e-07 2.0930018e-08 1.2012062e-08 -379.35791 0 Loop time of 1.16513 on 1 procs for 646 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.354338164 -379.357910976 -379.357910976 Force two-norm initial, final = 0.583308 1.5034e-10 Force max component initial, final = 0.54073 8.95632e-11 Final line search alpha, max atom move = 1 8.95632e-11 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98537 | 0.98537 | 0.98537 | 0.0 | 84.57 Neigh | 0.0758 | 0.0758 | 0.0758 | 0.0 | 6.51 Comm | 0.028937 | 0.028937 | 0.028937 | 0.0 | 2.48 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 0.06 Other | | 0.07421 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35856 ave 35856 max 35856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35856 Ave neighs/atom = 309.103 Neighbor list builds = 102 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 : 1099998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099998 -379.28291 -379.28291 159.13182 -228.39564 145.58389 560.20721 -379.28291 0 1100000 -379.28302 -379.28302 -1.3704084 31.901401 38.94205 -74.954677 -379.28302 0 1100100 -379.28545 -379.28545 -2.2242046 -2.9499295 -0.77412361 -2.9485608 -379.28545 0 1100200 -379.28546 -379.28546 -2.6603899 -4.8765885 -0.76746269 -2.3371185 -379.28546 0 1100300 -379.28546 -379.28546 0.39625039 -0.31981375 1.3342228 0.17434217 -379.28546 0 1100400 -379.28546 -379.28546 0.3146772 0.32082988 1.3354908 -0.71228905 -379.28546 0 1100500 -379.28546 -379.28546 0.012183537 0.0053764363 -0.00099721128 0.032171386 -379.28546 0 1100549 -379.28546 -379.28546 -0.00017695673 3.1622574e-05 -0.0003079146 -0.00025457815 -379.28546 0 Loop time of 0.982785 on 1 procs for 551 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.282908482 -379.285458155 -379.285458155 Force two-norm initial, final = 0.557857 1.10691e-06 Force max component initial, final = 0.490059 2.69429e-07 Final line search alpha, max atom move = 1 2.69429e-07 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84449 | 0.84449 | 0.84449 | 0.0 | 85.93 Neigh | 0.050831 | 0.050831 | 0.050831 | 0.0 | 5.17 Comm | 0.023643 | 0.023643 | 0.023643 | 0.0 | 2.41 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.01 Modify | 0.00056934 | 0.00056934 | 0.00056934 | 0.0 | 0.06 Other | | 0.06314 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 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 : 1100549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100549 -379.23433 -379.23433 69.729289 -367.22505 136.33513 440.07779 -379.23433 0 1100600 -379.23553 -379.23553 77.067697 100.21875 38.624388 92.35995 -379.23553 0 1100700 -379.23566 -379.23566 -1.395385 -1.5423779 0.10631107 -2.7500882 -379.23566 0 1100800 -379.23566 -379.23566 0.36621975 0.48541064 1.7091019 -1.0958533 -379.23566 0 1100900 -379.23566 -379.23566 0.0013217899 -0.0028566098 -0.0043122145 0.011134194 -379.23566 0 1101000 -379.23566 -379.23566 -4.2780577e-05 0.00012545382 -0.00012537047 -0.00012842509 -379.23566 0 1101027 -379.23566 -379.23566 -5.4812949e-06 1.9831693e-05 -4.580433e-05 9.5287521e-06 -379.23566 0 Loop time of 0.85016 on 1 procs for 478 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.234327123 -379.235656705 -379.235656705 Force two-norm initial, final = 0.521122 5.99215e-08 Force max component initial, final = 0.385124 4.00896e-08 Final line search alpha, max atom move = 1 4.00896e-08 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7316 | 0.7316 | 0.7316 | 0.0 | 86.05 Neigh | 0.042424 | 0.042424 | 0.042424 | 0.0 | 4.99 Comm | 0.020396 | 0.020396 | 0.020396 | 0.0 | 2.40 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.07 Other | | 0.05508 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35814 ave 35814 max 35814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35814 Ave neighs/atom = 308.741 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1101027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101027 -379.20674 -379.20674 49.597351 -254.81516 87.473393 316.13382 -379.20674 0 1101100 -379.2073 -379.2073 -38.746474 -53.715898 -75.768271 13.244746 -379.2073 0 1101200 -379.20733 -379.20733 2.4834565 0.60126925 6.4998877 0.34921256 -379.20733 0 1101300 -379.20733 -379.20733 0.5837655 0.79622461 1.8291411 -0.87406919 -379.20733 0 1101400 -379.20733 -379.20733 0.60713057 0.25613807 0.5849265 0.98032715 -379.20733 0 1101500 -379.20733 -379.20733 -0.00055445232 -0.1738537 0.044073476 0.12811687 -379.20733 0 1101600 -379.20733 -379.20733 0.016011529 -0.026193026 -0.014858246 0.089085861 -379.20733 0 1101700 -379.20733 -379.20733 0.023856623 0.040613443 0.012606692 0.018349732 -379.20733 0 1101800 -379.20733 -379.20733 -0.0003517884 0.00048607226 0.00051633314 -0.0020577706 -379.20733 0 1101859 -379.20733 -379.20733 -7.8149125e-05 -6.3685375e-05 -0.00010345937 -6.7302625e-05 -379.20733 0 Loop time of 1.44359 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 = -379.206741177 -379.20732933 -379.20732933 Force two-norm initial, final = 0.366361 1.27055e-07 Force max component initial, final = 0.276729 9.05724e-08 Final line search alpha, max atom move = 1 9.05724e-08 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2701 | 1.2701 | 1.2701 | 0.0 | 87.98 Neigh | 0.044355 | 0.044355 | 0.044355 | 0.0 | 3.07 Comm | 0.0337 | 0.0337 | 0.0337 | 0.0 | 2.33 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.06 Other | | 0.09446 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35802 ave 35802 max 35802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35802 Ave neighs/atom = 308.638 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 : 1101859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101859 -379.20097 -379.20097 45.473881 -31.691238 15.089948 153.02293 -379.20097 0 1101900 -379.20108 -379.20108 14.196434 9.6631331 8.7255212 24.200649 -379.20108 0 1102000 -379.2011 -379.2011 5.3176043 5.6131384 4.072333 6.2673416 -379.2011 0 1102100 -379.2011 -379.2011 -0.54385365 1.0770647 -2.8989009 0.19027524 -379.2011 0 1102200 -379.2011 -379.2011 0.44096741 0.37335585 1.1923298 -0.24278337 -379.2011 0 1102300 -379.2011 -379.2011 0.0069140287 -0.013213625 0.028947786 0.005007925 -379.2011 0 1102400 -379.2011 -379.2011 0.00033110993 -0.0003145879 0.0015046254 -0.0001967077 -379.2011 0 1102500 -379.2011 -379.2011 1.7654762e-05 -0.00012532059 0.00010077208 7.7512794e-05 -379.2011 0 1102544 -379.2011 -379.2011 6.9644292e-05 1.4494928e-05 4.2148649e-05 0.0001522893 -379.2011 0 Loop time of 1.18683 on 1 procs for 685 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.200971944 -379.201104952 -379.201104952 Force two-norm initial, final = 0.138864 1.42898e-07 Force max component initial, final = 0.133972 1.33326e-07 Final line search alpha, max atom move = 1 1.33326e-07 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0494 | 1.0494 | 1.0494 | 0.0 | 88.42 Neigh | 0.032176 | 0.032176 | 0.032176 | 0.0 | 2.71 Comm | 0.027194 | 0.027194 | 0.027194 | 0.0 | 2.29 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.01 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.06 Other | | 0.07718 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35806 ave 35806 max 35806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35806 Ave neighs/atom = 308.672 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 : 1102544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102544 -379.21689 -379.21689 31.018884 193.04941 -47.827243 -52.16551 -379.21689 0 1102600 -379.21698 -379.21698 -2.0395309 -2.4330683 -1.2841826 -2.4013417 -379.21698 0 1102700 -379.21699 -379.21699 1.5977417 3.5483891 2.1539624 -0.90912639 -379.21699 0 1102800 -379.21699 -379.21699 1.5138139 1.1626785 1.0505367 2.3282266 -379.21699 0 1102900 -379.21699 -379.21699 0.10181797 -0.29489244 -0.91084079 1.5111871 -379.21699 0 1103000 -379.21699 -379.21699 0.059353697 0.073240709 0.056490451 0.048329931 -379.21699 0 1103061 -379.21699 -379.21699 0.00079179303 -0.00049075333 -0.0022403666 0.005106499 -379.21699 0 Loop time of 0.883593 on 1 procs for 517 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.216890797 -379.216986482 -379.216986482 Force two-norm initial, final = 0.1811 1.31052e-05 Force max component initial, final = 0.16903 4.47139e-06 Final line search alpha, max atom move = 1 4.47139e-06 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78738 | 0.78738 | 0.78738 | 0.0 | 89.11 Neigh | 0.018563 | 0.018563 | 0.018563 | 0.0 | 2.10 Comm | 0.019943 | 0.019943 | 0.019943 | 0.0 | 2.26 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.06 Other | | 0.05707 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35826 ave 35826 max 35826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35826 Ave neighs/atom = 308.845 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 : 1103061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103061 -379.25378 -379.25378 -16.754884 340.27645 -101.23936 -289.30174 -379.25378 0 1103100 -379.25433 -379.25433 -12.090624 30.598935 -10.343049 -56.527759 -379.25433 0 1103200 -379.25441 -379.25441 -6.0434131 -10.800517 -4.0291289 -3.3005932 -379.25441 0 1103300 -379.25442 -379.25442 2.6706074 2.8934731 3.9949114 1.1234376 -379.25442 0 1103400 -379.25442 -379.25442 -0.0060083556 -0.15774659 -0.2267238 0.36644532 -379.25442 0 1103500 -379.25442 -379.25442 0.0078022708 0.0053133546 0.010378039 0.0077154187 -379.25442 0 1103600 -379.25442 -379.25442 -0.00011390797 -0.00026440214 0.0005551288 -0.00063245056 -379.25442 0 1103700 -379.25442 -379.25442 -2.9633841e-06 -3.9920387e-05 4.4491229e-05 -1.3460995e-05 -379.25442 0 1103800 -379.25442 -379.25442 -4.1889573e-06 -4.1472818e-06 -4.8871727e-06 -3.5324173e-06 -379.25442 0 1103898 -379.25442 -379.25442 -1.8387024e-08 1.4629767e-08 -5.7242022e-08 -1.2548817e-08 -379.25442 0 Loop time of 1.52945 on 1 procs for 837 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.25378362 -379.254419517 -379.254419517 Force two-norm initial, final = 0.404251 5.77662e-11 Force max component initial, final = 0.297936 5.01182e-11 Final line search alpha, max atom move = 1 5.01182e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3057 | 1.3057 | 1.3057 | 0.0 | 85.37 Neigh | 0.089506 | 0.089506 | 0.089506 | 0.0 | 5.85 Comm | 0.036704 | 0.036704 | 0.036704 | 0.0 | 2.40 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00089645 | 0.00089645 | 0.00089645 | 0.0 | 0.06 Other | | 0.09645 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 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 : 1103898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103898 -379.31213 -379.31213 -122.24726 302.64776 -125.02037 -544.36918 -379.31213 0 1103900 -379.31224 -379.31224 -40.694434 -36.042833 -77.08628 -8.954191 -379.31224 0 1104000 -379.31418 -379.31418 1.1729047 3.7437631 5.4940524 -5.7191015 -379.31418 0 1104100 -379.31418 -379.31418 -0.0030733622 0.57213884 -0.30922566 -0.27213327 -379.31418 0 1104200 -379.31418 -379.31418 -0.02099774 0.34044557 -0.22640653 -0.17703226 -379.31418 0 1104300 -379.31418 -379.31418 -0.001135914 -0.0034377225 0.0010804458 -0.0010504652 -379.31418 0 1104400 -379.31418 -379.31418 -2.5241391e-05 -2.5268302e-05 -2.5904088e-05 -2.4551783e-05 -379.31418 0 1104500 -379.31418 -379.31418 -8.220239e-08 -1.685869e-07 -7.7335272e-07 6.9533245e-07 -379.31418 0 1104600 -379.31418 -379.31418 -7.9300922e-09 -8.3045125e-09 -7.98374e-09 -7.5020242e-09 -379.31418 0 1104627 -379.31418 -379.31418 3.5964637e-09 6.3115476e-10 -6.09238e-09 1.6250616e-08 -379.31418 0 Loop time of 1.31106 on 1 procs for 729 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.312129663 -379.314184581 -379.314184581 Force two-norm initial, final = 0.564389 1.54922e-11 Force max component initial, final = 0.476568 1.42282e-11 Final line search alpha, max atom move = 1 1.42282e-11 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1495 | 1.1495 | 1.1495 | 0.0 | 87.68 Neigh | 0.044836 | 0.044836 | 0.044836 | 0.0 | 3.42 Comm | 0.030328 | 0.030328 | 0.030328 | 0.0 | 2.31 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.06 Other | | 0.08546 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 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 : 1104627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104627 -379.39729 -379.39729 -281.92534 71.703161 -122.01009 -795.46907 -379.39729 0 1104700 -379.40149 -379.40149 -17.200592 -3.1196255 25.013713 -73.495862 -379.40149 0 1104800 -379.40168 -379.40168 10.847398 3.8309179 9.6060964 19.105179 -379.40168 0 1104900 -379.4017 -379.4017 11.998095 11.636493 10.909321 13.44847 -379.4017 0 1105000 -379.40171 -379.40171 -0.31189117 -1.3739882 0.23378285 0.20453184 -379.40171 0 1105100 -379.40171 -379.40171 -0.021161793 -0.023484726 -0.019253646 -0.020747006 -379.40171 0 1105200 -379.40171 -379.40171 -0.00014573032 0.00032972002 -0.0010863625 0.0003194515 -379.40171 0 1105300 -379.40171 -379.40171 -1.1972808e-05 -2.854816e-05 -3.2941124e-06 -4.0761514e-06 -379.40171 0 1105400 -379.40171 -379.40171 -2.135454e-08 -5.0927138e-08 -2.7924504e-08 1.4788022e-08 -379.40171 0 1105500 -379.40171 -379.40171 2.7899322e-09 9.6192495e-10 4.9746414e-09 2.4332302e-09 -379.40171 0 1105600 -379.40171 -379.40171 -3.8717552e-11 -3.5178677e-09 4.2307773e-09 -8.2906228e-10 -379.40171 0 1105625 -379.40171 -379.40171 -2.5849244e-09 -2.6978937e-09 -1.4997805e-09 -3.557099e-09 -379.40171 0 Loop time of 1.83479 on 1 procs for 998 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.397291021 -379.40171224 -379.40171224 Force two-norm initial, final = 0.723371 4.40187e-12 Force max component initial, final = 0.696162 3.11316e-12 Final line search alpha, max atom move = 1 3.11316e-12 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5428 | 1.5428 | 1.5428 | 0.0 | 84.09 Neigh | 0.13163 | 0.13163 | 0.13163 | 0.0 | 7.17 Comm | 0.044801 | 0.044801 | 0.044801 | 0.0 | 2.44 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.01 Modify | 0.0010297 | 0.0010297 | 0.0010297 | 0.0 | 0.06 Other | | 0.1143 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 Neighbor list builds = 186 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1105625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105625 -379.51516 -379.51516 -327.92949 12.12814 -93.659671 -902.25694 -379.51516 0 1105700 -379.5205 -379.5205 -12.148776 23.099456 -17.491426 -42.054357 -379.5205 0 1105800 -379.52066 -379.52066 -7.2759627 -7.82796 -12.364162 -1.6357659 -379.52066 0 1105900 -379.52066 -379.52066 -0.33200296 1.4427362 3.0268036 -5.4655487 -379.52066 0 1106000 -379.52066 -379.52066 -0.63478384 -0.71860756 -0.45614247 -0.72960149 -379.52066 0 1106100 -379.52066 -379.52066 -0.043330332 -0.19520451 0.25470475 -0.18949123 -379.52066 0 1106200 -379.52066 -379.52066 0.019618332 0.016924178 0.026560298 0.01537052 -379.52066 0 1106300 -379.52066 -379.52066 -0.016023512 -0.026148626 -0.0099874147 -0.011934497 -379.52066 0 1106400 -379.52066 -379.52066 3.8894452e-05 -0.00010887602 0.00016250573 6.3053651e-05 -379.52066 0 1106500 -379.52066 -379.52066 2.2663773e-07 1.2957904e-07 2.4011012e-07 3.1022402e-07 -379.52066 0 1106600 -379.52066 -379.52066 6.8299785e-10 1.8240377e-09 5.4353742e-10 -3.185816e-10 -379.52066 0 1106627 -379.52066 -379.52066 -9.9797584e-11 -1.4366682e-10 6.9588537e-10 -8.516113e-10 -379.52066 0 Loop time of 1.90112 on 1 procs for 1002 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.515155042 -379.52066431 -379.52066431 Force two-norm initial, final = 0.815985 2.39559e-12 Force max component initial, final = 0.789186 7.44917e-13 Final line search alpha, max atom move = 1 7.44917e-13 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6023 | 1.6023 | 1.6023 | 0.0 | 84.28 Neigh | 0.13194 | 0.13194 | 0.13194 | 0.0 | 6.94 Comm | 0.046601 | 0.046601 | 0.046601 | 0.0 | 2.45 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Modify | 0.0010934 | 0.0010934 | 0.0010934 | 0.0 | 0.06 Other | | 0.1189 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35875 ave 35875 max 35875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35875 Ave neighs/atom = 309.267 Neighbor list builds = 178 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1106627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106627 -379.66084 -379.66084 -256.48599 135.34971 -41.182479 -863.6252 -379.66084 0 1106700 -379.66569 -379.66569 -25.526369 26.860888 -43.938765 -59.501231 -379.66569 0 1106800 -379.66575 -379.66575 -3.6191773 -6.2455779 -3.157485 -1.4544689 -379.66575 0 1106900 -379.66576 -379.66576 -1.6670697 -1.8862111 -2.3550673 -0.75993079 -379.66576 0 1107000 -379.66576 -379.66576 -0.064407737 -0.20171559 0.0091316293 -0.00063924774 -379.66576 0 1107100 -379.66576 -379.66576 -0.14930903 -0.080214182 -0.078327594 -0.28938532 -379.66576 0 1107200 -379.66576 -379.66576 0.021201605 0.026868521 0.025119942 0.011616352 -379.66576 0 1107300 -379.66576 -379.66576 -0.00041420238 -4.1993736e-05 0.00095759276 -0.0021582062 -379.66576 0 1107400 -379.66576 -379.66576 1.3383032e-05 7.2087693e-05 6.5910373e-06 -3.8529633e-05 -379.66576 0 1107500 -379.66576 -379.66576 -9.6985881e-08 -1.3188876e-07 -2.2499773e-07 6.5928847e-08 -379.66576 0 1107600 -379.66576 -379.66576 -3.4197935e-09 -6.8690468e-09 -4.115182e-09 7.2484825e-10 -379.66576 0 1107655 -379.66576 -379.66576 3.2569835e-09 -1.4205731e-09 2.6102428e-09 8.5812808e-09 -379.66576 0 Loop time of 1.89511 on 1 procs for 1028 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.660839526 -379.665755522 -379.665755522 Force two-norm initial, final = 0.791542 9.11333e-12 Force max component initial, final = 0.754986 7.50262e-12 Final line search alpha, max atom move = 1 7.50262e-12 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6301 | 1.6301 | 1.6301 | 0.0 | 86.02 Neigh | 0.099316 | 0.099316 | 0.099316 | 0.0 | 5.24 Comm | 0.044607 | 0.044607 | 0.044607 | 0.0 | 2.35 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.0010555 | 0.0010555 | 0.0010555 | 0.0 | 0.06 Other | | 0.1198 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35863 ave 35863 max 35863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35863 Ave neighs/atom = 309.164 Neighbor list builds = 139 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 : 1107655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107655 -379.8222 -379.8222 -138.23688 315.98123 28.478699 -759.17057 -379.8222 0 1107700 -379.82585 -379.82585 -42.597465 -32.341221 -13.702226 -81.748947 -379.82585 0 1107800 -379.82602 -379.82602 -21.176127 -26.442622 -24.332357 -12.753403 -379.82602 0 1107900 -379.82602 -379.82602 -0.25112528 -0.17126958 -0.3096729 -0.27243336 -379.82602 0 1108000 -379.82602 -379.82602 0.37671303 0.36362617 0.46940042 0.2971125 -379.82602 0 1108100 -379.82602 -379.82602 -0.00060187851 -0.0011277736 -0.00078795068 0.00011008874 -379.82602 0 1108200 -379.82602 -379.82602 3.4979504e-09 4.0593095e-07 1.1077742e-07 -5.0621451e-07 -379.82602 0 1108295 -379.82602 -379.82602 3.0923395e-08 6.6938493e-08 1.4518576e-08 1.1313116e-08 -379.82602 0 Loop time of 1.14339 on 1 procs for 640 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.822195917 -379.826020875 -379.826020875 Force two-norm initial, final = 0.745652 6.21303e-11 Force max component initial, final = 0.663418 5.84681e-11 Final line search alpha, max atom move = 1 5.84681e-11 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99003 | 0.99003 | 0.99003 | 0.0 | 86.59 Neigh | 0.054077 | 0.054077 | 0.054077 | 0.0 | 4.73 Comm | 0.026693 | 0.026693 | 0.026693 | 0.0 | 2.33 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 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: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 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 : 1108295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108295 -379.98634 -379.98634 -30.45151 462.01907 103.02705 -656.40065 -379.98634 0 1108300 -379.98825 -379.98825 -96.464478 249.66198 -557.39401 18.338591 -379.98825 0 1108400 -379.98917 -379.98917 -3.0506621 -14.344596 6.9424732 -1.7498639 -379.98917 0 1108500 -379.98917 -379.98917 -0.27545021 -1.1606335 -1.5019293 1.8362121 -379.98917 0 1108600 -379.98917 -379.98917 0.027780163 0.94106153 0.37609475 -1.2338158 -379.98917 0 1108700 -379.98917 -379.98917 0.071789096 0.069963591 0.058581588 0.086822108 -379.98917 0 1108800 -379.98917 -379.98917 -0.0012125031 -0.0014333952 -0.0010260791 -0.0011780349 -379.98917 0 1108900 -379.98917 -379.98917 0.00015302395 0.00012810487 0.00023740316 9.3563814e-05 -379.98917 0 1109000 -379.98917 -379.98917 1.451803e-07 2.647424e-08 2.4569753e-07 1.6336913e-07 -379.98917 0 1109100 -379.98917 -379.98917 -2.2434057e-09 9.4557751e-09 -5.7905015e-09 -1.0395491e-08 -379.98917 0 1109139 -379.98917 -379.98917 7.5272503e-09 2.476888e-08 -9.1316216e-09 6.9444925e-09 -379.98917 0 Loop time of 1.48786 on 1 procs for 844 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.986338771 -379.989172327 -379.989172327 Force two-norm initial, final = 0.729551 2.39169e-11 Force max component initial, final = 0.573492 2.16315e-11 Final line search alpha, max atom move = 1 2.16315e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2966 | 1.2966 | 1.2966 | 0.0 | 87.14 Neigh | 0.062149 | 0.062149 | 0.062149 | 0.0 | 4.18 Comm | 0.034537 | 0.034537 | 0.034537 | 0.0 | 2.32 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00085235 | 0.00085235 | 0.00085235 | 0.0 | 0.06 Other | | 0.09357 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 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 : 1109139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109139 -380.1426 -380.1426 2.74488 471.50826 156.0338 -619.30742 -380.1426 0 1109200 -380.14472 -380.14472 37.510486 36.058225 19.369468 57.103765 -380.14472 0 1109300 -380.14479 -380.14479 -2.4172495 -3.3621263 -1.7164572 -2.1731648 -380.14479 0 1109400 -380.14479 -380.14479 -0.066081325 0.63755846 0.28755099 -1.1233534 -380.14479 0 1109500 -380.14479 -380.14479 0.012488051 0.016415914 0.016746632 0.0043016088 -380.14479 0 1109600 -380.14479 -380.14479 5.6257753e-05 8.2290055e-05 0.00031381123 -0.00022732803 -380.14479 0 1109700 -380.14479 -380.14479 1.336844e-08 1.6944045e-07 1.8282358e-07 -3.1215871e-07 -380.14479 0 1109784 -380.14479 -380.14479 8.08082e-10 1.046398e-09 2.1225121e-09 -7.4466409e-10 -380.14479 0 Loop time of 1.17722 on 1 procs for 645 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.142598604 -380.14478701 -380.14478701 Force two-norm initial, final = 0.711348 3.5372e-12 Force max component initial, final = 0.541045 1.85426e-12 Final line search alpha, max atom move = 1 1.85426e-12 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99524 | 0.99524 | 0.99524 | 0.0 | 84.54 Neigh | 0.080627 | 0.080627 | 0.080627 | 0.0 | 6.85 Comm | 0.028406 | 0.028406 | 0.028406 | 0.0 | 2.41 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 0.06 Other | | 0.07211 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 Neighbor list builds = 112 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 : 1109784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109784 -380.28458 -380.28458 -56.562164 309.32904 174.1527 -653.16823 -380.28458 0 1109800 -380.28614 -380.28614 28.38188 50.032611 48.22157 -13.108539 -380.28614 0 1109900 -380.2864 -380.2864 0.73891522 -4.9071364 8.2642668 -1.1403847 -380.2864 0 1110000 -380.2864 -380.2864 -0.2213349 -0.090573039 -1.2225738 0.64914215 -380.2864 0 1110100 -380.2864 -380.2864 0.44356799 0.3743518 0.26124482 0.69510736 -380.2864 0 1110200 -380.2864 -380.2864 -0.12806361 -0.13920182 -0.22481246 -0.020176545 -380.2864 0 1110300 -380.2864 -380.2864 -0.0051748293 -0.023225076 0.00038855484 0.0073120334 -380.2864 0 1110400 -380.2864 -380.2864 -0.0041894976 0.00049794525 -0.0064693525 -0.0065970856 -380.2864 0 1110500 -380.2864 -380.2864 -0.00017119816 -0.0001553225 -0.00019477026 -0.00016350171 -380.2864 0 1110600 -380.2864 -380.2864 1.5720885e-07 -5.9633264e-07 6.6164795e-07 4.0631123e-07 -380.2864 0 1110679 -380.2864 -380.2864 -1.2442178e-08 -1.4490742e-08 -1.1517422e-08 -1.1318369e-08 -380.2864 0 Loop time of 1.63323 on 1 procs for 895 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.284577049 -380.286399252 -380.286399252 Force two-norm initial, final = 0.663802 2.09546e-11 Force max component initial, final = 0.570613 1.26554e-11 Final line search alpha, max atom move = 1 1.26554e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4465 | 1.4465 | 1.4465 | 0.0 | 88.57 Neigh | 0.041604 | 0.041604 | 0.041604 | 0.0 | 2.55 Comm | 0.03696 | 0.03696 | 0.03696 | 0.0 | 2.26 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.00099945 | 0.00099945 | 0.00099945 | 0.0 | 0.06 Other | | 0.107 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 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 : 1110679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110679 -380.40816 -380.40816 -107.30353 132.16091 205.1524 -659.2239 -380.40816 0 1110700 -380.40944 -380.40944 -19.858879 -17.828335 -73.670948 31.922646 -380.40944 0 1110800 -380.40965 -380.40965 -1.7574405 -0.1248304 -3.1877839 -1.959707 -380.40965 0 1110900 -380.40965 -380.40965 0.097936657 0.25644452 0.018315098 0.019050351 -380.40965 0 1111000 -380.40965 -380.40965 0.031305822 0.13441587 -0.045629175 0.0051307724 -380.40965 0 1111100 -380.40965 -380.40965 -4.3155656e-05 -0.00037810033 -0.00084082397 0.0010894573 -380.40965 0 1111200 -380.40965 -380.40965 1.0862976e-05 5.7605442e-05 -8.401713e-05 5.9000616e-05 -380.40965 0 1111300 -380.40965 -380.40965 -2.055478e-06 -2.3051536e-06 -2.1215731e-06 -1.7397072e-06 -380.40965 0 1111386 -380.40965 -380.40965 2.7154313e-09 1.8496454e-08 -2.7804684e-09 -7.5696914e-09 -380.40965 0 Loop time of 1.31965 on 1 procs for 707 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.408155258 -380.4096547 -380.4096547 Force two-norm initial, final = 0.624854 1.98348e-11 Force max component initial, final = 0.575871 1.61541e-11 Final line search alpha, max atom move = 1 1.61541e-11 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1417 | 1.1417 | 1.1417 | 0.0 | 86.51 Neigh | 0.061098 | 0.061098 | 0.061098 | 0.0 | 4.63 Comm | 0.030992 | 0.030992 | 0.030992 | 0.0 | 2.35 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.06 Other | | 0.085 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 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 : 1111386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111386 -380.50917 -380.50917 -131.02693 -33.585814 243.31664 -602.81162 -380.50917 0 1111400 -380.50996 -380.50996 -87.794678 -67.587489 -111.57339 -84.223155 -380.50996 0 1111500 -380.51033 -380.51033 33.761018 40.507712 43.646243 17.129098 -380.51033 0 1111600 -380.51035 -380.51035 0.23673833 -0.60102445 0.34619591 0.96504352 -380.51035 0 1111700 -380.51036 -380.51036 0.57021683 0.01951306 1.1787319 0.51240553 -380.51036 0 1111800 -380.51036 -380.51036 0.0036024767 0.0054697751 -7.6678472e-05 0.0054143333 -380.51036 0 1111900 -380.51036 -380.51036 0.00010634039 -0.0003753525 0.0012649665 -0.00057059284 -380.51036 0 1112000 -380.51036 -380.51036 3.0319754e-05 -6.3127961e-05 0.00029401094 -0.00013992372 -380.51036 0 1112100 -380.51036 -380.51036 1.963317e-06 1.8651875e-06 2.205399e-06 1.8193644e-06 -380.51036 0 1112200 -380.51036 -380.51036 8.3606236e-08 9.7743756e-08 8.9138713e-08 6.3936239e-08 -380.51036 0 1112202 -380.51036 -380.51036 -1.9596366e-08 -2.387579e-08 -1.9137386e-08 -1.5775924e-08 -380.51036 0 Loop time of 1.50144 on 1 procs for 816 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.509168499 -380.510355106 -380.510355106 Force two-norm initial, final = 0.576903 3.13483e-11 Force max component initial, final = 0.526547 2.08524e-11 Final line search alpha, max atom move = 1 2.08524e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3022 | 1.3022 | 1.3022 | 0.0 | 86.73 Neigh | 0.067772 | 0.067772 | 0.067772 | 0.0 | 4.51 Comm | 0.034848 | 0.034848 | 0.034848 | 0.0 | 2.32 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.02 Modify | 0.00086451 | 0.00086451 | 0.00086451 | 0.0 | 0.06 Other | | 0.09553 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36014 ave 36014 max 36014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36014 Ave neighs/atom = 310.466 Neighbor list builds = 94 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1112202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112202 -380.58463 -380.58463 -152.66115 -208.01157 260.52197 -510.49385 -380.58463 0 1112300 -380.5855 -380.5855 5.8066603 31.135938 3.7996739 -17.515631 -380.5855 0 1112400 -380.58552 -380.58552 -0.11095996 -0.74094125 -1.0627743 1.4708357 -380.58552 0 1112500 -380.58552 -380.58552 -0.051268999 -0.15259683 -0.62090694 0.61969677 -380.58552 0 1112600 -380.58552 -380.58552 0.10542054 0.11172959 0.02824062 0.1762914 -380.58552 0 1112700 -380.58552 -380.58552 0.00051202633 0.0084476263 -0.021508657 0.014597109 -380.58552 0 1112800 -380.58552 -380.58552 -7.1138376e-05 -0.00015437509 -2.3111842e-05 -3.5928191e-05 -380.58552 0 1112900 -380.58552 -380.58552 -1.0245409e-05 8.2579988e-05 -3.5735679e-05 -7.7580536e-05 -380.58552 0 1113000 -380.58552 -380.58552 1.3158966e-08 -1.2704793e-08 3.5848717e-07 -3.0630548e-07 -380.58552 0 1113092 -380.58552 -380.58552 2.12193e-09 -2.4934769e-09 1.4815757e-09 7.3776911e-09 -380.58552 0 Loop time of 1.69999 on 1 procs for 890 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.584632189 -380.585519021 -380.585519021 Force two-norm initial, final = 0.538875 7.43893e-12 Force max component initial, final = 0.445863 6.44462e-12 Final line search alpha, max atom move = 1 6.44462e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4481 | 1.4481 | 1.4481 | 0.0 | 85.18 Neigh | 0.10239 | 0.10239 | 0.10239 | 0.0 | 6.02 Comm | 0.040461 | 0.040461 | 0.040461 | 0.0 | 2.38 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00091577 | 0.00091577 | 0.00091577 | 0.0 | 0.05 Other | | 0.1079 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 Neighbor list builds = 140 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 : 1113092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113092 -380.63407 -380.63407 -190.76257 -408.33533 235.73396 -399.68635 -380.63407 0 1113100 -380.63447 -380.63447 -44.566982 26.008292 -115.49438 -44.21486 -380.63447 0 1113200 -380.63469 -380.63469 -3.6424103 -22.273044 -0.55446501 11.900278 -380.63469 0 1113300 -380.63469 -380.63469 -0.66549088 -1.6718196 0.51538634 -0.84003939 -380.63469 0 1113400 -380.63469 -380.63469 -0.31679003 -0.079881155 -0.19890338 -0.67158556 -380.63469 0 1113500 -380.63469 -380.63469 0.036278965 -0.060739672 0.14486757 0.024708998 -380.63469 0 1113600 -380.63469 -380.63469 0.001688711 0.0036179152 0.0014819568 -3.3739066e-05 -380.63469 0 1113700 -380.63469 -380.63469 0.00011539515 0.00011958 0.00036752485 -0.0001409194 -380.63469 0 1113734 -380.63469 -380.63469 5.3599117e-05 -1.9596426e-05 5.4650023e-05 0.00012574375 -380.63469 0 Loop time of 1.16371 on 1 procs for 642 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.634069128 -380.634693586 -380.634693586 Force two-norm initial, final = 0.544258 1.21109e-07 Force max component initial, final = 0.356596 1.09815e-07 Final line search alpha, max atom move = 1 1.09815e-07 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0221 | 1.0221 | 1.0221 | 0.0 | 87.83 Neigh | 0.038651 | 0.038651 | 0.038651 | 0.0 | 3.32 Comm | 0.026856 | 0.026856 | 0.026856 | 0.0 | 2.31 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.06 Other | | 0.07519 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36074 ave 36074 max 36074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36074 Ave neighs/atom = 310.983 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 : 1113734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113734 -380.65902 -380.65902 -194.83063 -543.78453 213.56015 -254.26752 -380.65902 0 1113800 -380.65937 -380.65937 -9.8039248 -13.699778 -17.879458 2.1674618 -380.65937 0 1113900 -380.65938 -380.65938 -0.14905039 -0.13337758 -0.081425511 -0.23234808 -380.65938 0 1114000 -380.65938 -380.65938 -0.25968421 -0.43270268 -0.22814057 -0.11820937 -380.65938 0 1114100 -380.65938 -380.65938 -0.00017691619 -0.0008499448 0.00016610536 0.00015309087 -380.65938 0 1114200 -380.65938 -380.65938 -2.2277108e-05 -3.3339837e-06 3.046436e-05 -9.3961701e-05 -380.65938 0 1114300 -380.65938 -380.65938 -1.0244106e-07 -3.6688352e-09 -1.9882525e-07 -1.0482909e-07 -380.65938 0 1114311 -380.65938 -380.65938 3.5376744e-09 6.3019333e-09 1.959249e-09 2.3518408e-09 -380.65938 0 Loop time of 1.01508 on 1 procs for 577 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.659015064 -380.65938053 -380.65938053 Force two-norm initial, final = 0.55879 9.28167e-12 Force max component initial, final = 0.474813 5.5036e-12 Final line search alpha, max atom move = 1 5.5036e-12 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88882 | 0.88882 | 0.88882 | 0.0 | 87.56 Neigh | 0.038001 | 0.038001 | 0.038001 | 0.0 | 3.74 Comm | 0.023359 | 0.023359 | 0.023359 | 0.0 | 2.30 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.06 Other | | 0.06412 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 1114311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114311 -380.66021 -380.66021 -122.40574 -531.39208 237.4347 -73.259843 -380.66021 0 1114400 -380.66037 -380.66037 -1.9351365 3.2038725 0.99129279 -10.000575 -380.66037 0 1114500 -380.66038 -380.66038 0.039187236 0.22783941 -0.22035611 0.11007842 -380.66038 0 1114600 -380.66038 -380.66038 0.022489406 0.025375666 -0.0078247475 0.0499173 -380.66038 0 1114700 -380.66038 -380.66038 -0.00045409244 -0.002696602 0.0020303074 -0.00069598271 -380.66038 0 1114800 -380.66038 -380.66038 -1.3312943e-05 2.5678867e-05 -2.1740431e-06 -6.3443652e-05 -380.66038 0 1114900 -380.66038 -380.66038 -4.4246014e-07 4.0902454e-06 -5.2446289e-06 -1.7299701e-07 -380.66038 0 1115000 -380.66038 -380.66038 6.2589152e-09 -4.7990802e-08 7.0144781e-08 -3.3772333e-09 -380.66038 0 1115100 -380.66038 -380.66038 2.343676e-08 3.3267901e-08 1.3595351e-08 2.3447028e-08 -380.66038 0 1115200 -380.66038 -380.66038 2.0150187e-09 2.3428677e-09 7.0289562e-10 2.9992928e-09 -380.66038 0 1115220 -380.66038 -380.66038 4.9684621e-10 9.4068877e-11 1.1352381e-09 2.6123162e-10 -380.66038 0 Loop time of 1.58758 on 1 procs for 909 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.660211415 -380.66037558 -380.66037558 Force two-norm initial, final = 0.512905 1.46438e-12 Force max component initial, final = 0.463925 9.90765e-13 Final line search alpha, max atom move = 1 9.90765e-13 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4124 | 1.4124 | 1.4124 | 0.0 | 88.97 Neigh | 0.035511 | 0.035511 | 0.035511 | 0.0 | 2.24 Comm | 0.035486 | 0.035486 | 0.035486 | 0.0 | 2.24 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.00099659 | 0.00099659 | 0.00099659 | 0.0 | 0.06 Other | | 0.1029 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 48 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 : 1115220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115220 -380.63773 -380.63773 -4.0113259 -400.47401 281.1907 107.24933 -380.63773 0 1115300 -380.63785 -380.63785 -3.200362 -4.0580551 -0.51433472 -5.028696 -380.63785 0 1115400 -380.63785 -380.63785 -0.044095881 -1.2440186 -0.15460036 1.2663313 -380.63785 0 1115500 -380.63785 -380.63785 1.5143023 1.0152059 1.85066 1.6770408 -380.63785 0 1115541 -380.63785 -380.63785 -0.1053472 -0.11064875 -0.12800516 -0.077387706 -380.63785 0 Loop time of 0.575176 on 1 procs for 321 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.637734 -380.637848497 -380.637848497 Force two-norm initial, final = 0.437563 0.000192548 Force max component initial, final = 0.349599 0.000111717 Final line search alpha, max atom move = 1 0.000111717 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5065 | 0.5065 | 0.5065 | 0.0 | 88.06 Neigh | 0.018099 | 0.018099 | 0.018099 | 0.0 | 3.15 Comm | 0.013177 | 0.013177 | 0.013177 | 0.0 | 2.29 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00031543 | 0.00031543 | 0.00031543 | 0.0 | 0.05 Other | | 0.03702 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 1115541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115541 -380.593 -380.593 129.84211 -220.79845 323.6252 286.69958 -380.593 0 1115600 -380.59322 -380.59322 14.473779 7.0512171 8.7702383 27.599882 -380.59322 0 1115700 -380.59323 -380.59323 -0.98674471 -1.316208 -0.51321526 -1.1308109 -380.59323 0 1115800 -380.59323 -380.59323 -0.35356225 -0.040681113 -0.33145787 -0.68854776 -380.59323 0 1115900 -380.59323 -380.59323 0.0061759534 0.075384344 -0.077412918 0.020556434 -380.59323 0 1116000 -380.59323 -380.59323 9.7333648e-06 -5.8687629e-05 0.00012400621 -3.6118483e-05 -380.59323 0 1116100 -380.59323 -380.59323 9.4623768e-07 8.4980535e-07 9.3842274e-07 1.050485e-06 -380.59323 0 1116182 -380.59323 -380.59323 -4.1705024e-09 -5.8290853e-09 -3.2668295e-09 -3.4155925e-09 -380.59323 0 Loop time of 1.16595 on 1 procs for 641 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.592995169 -380.593228997 -380.593228997 Force two-norm initial, final = 0.425628 1.37608e-11 Force max component initial, final = 0.282512 5.09011e-12 Final line search alpha, max atom move = 1 5.09011e-12 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.007 | 1.007 | 1.007 | 0.0 | 86.37 Neigh | 0.05794 | 0.05794 | 0.05794 | 0.0 | 4.97 Comm | 0.027085 | 0.027085 | 0.027085 | 0.0 | 2.32 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.06 Other | | 0.07306 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36062 ave 36062 max 36062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36062 Ave neighs/atom = 310.879 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 : 1116182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116182 -380.53093 -380.53093 245.72096 -83.580748 340.09061 480.65301 -380.53093 0 1116200 -380.5315 -380.5315 -13.498151 -19.367897 -17.594221 -3.5323351 -380.5315 0 1116300 -380.53159 -380.53159 -0.13200681 14.049071 -3.5752035 -10.869888 -380.53159 0 1116400 -380.53159 -380.53159 -0.64603226 -0.40837341 -0.77076922 -0.75895415 -380.53159 0 1116500 -380.53159 -380.53159 0.021690633 0.1341343 0.22455162 -0.29361401 -380.53159 0 1116600 -380.53159 -380.53159 -0.31007084 -0.20878236 0.057920887 -0.77935104 -380.53159 0 1116700 -380.53159 -380.53159 -0.082719716 0.044658704 -0.18183072 -0.11098714 -380.53159 0 1116800 -380.53159 -380.53159 -0.019711935 0.0002226302 -0.0736558 0.014297364 -380.53159 0 1116900 -380.53159 -380.53159 -0.032309993 -0.11235158 -0.053525194 0.068946792 -380.53159 0 1117000 -380.53159 -380.53159 7.9818885e-06 1.8489863e-05 -2.1979882e-05 2.7435685e-05 -380.53159 0 1117053 -380.53159 -380.53159 0.0001736375 -0.00020414891 0.00048568768 0.00023937372 -380.53159 0 Loop time of 1.57951 on 1 procs for 871 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.530926473 -380.531592571 -380.531592571 Force two-norm initial, final = 0.525607 5.06398e-07 Force max component initial, final = 0.419625 4.24029e-07 Final line search alpha, max atom move = 1 4.24029e-07 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4026 | 1.4026 | 1.4026 | 0.0 | 88.80 Neigh | 0.036157 | 0.036157 | 0.036157 | 0.0 | 2.29 Comm | 0.035389 | 0.035389 | 0.035389 | 0.0 | 2.24 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.0009582 | 0.0009582 | 0.0009582 | 0.0 | 0.06 Other | | 0.1042 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36018 ave 36018 max 36018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36018 Ave neighs/atom = 310.5 Neighbor list builds = 51 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 : 1117053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117053 -380.46031 -380.46031 275.73315 -103.42542 309.36731 621.25755 -380.46031 0 1117100 -380.46153 -380.46153 26.866462 25.219583 32.893247 22.486556 -380.46153 0 1117200 -380.46158 -380.46158 -0.22891416 -0.76898892 -1.1893685 1.2716149 -380.46158 0 1117300 -380.46158 -380.46158 0.73539162 0.88829966 1.3251633 -0.0072881165 -380.46158 0 1117400 -380.46158 -380.46158 -0.32716681 -0.099831297 -0.10151841 -0.78015072 -380.46158 0 1117500 -380.46158 -380.46158 -0.038469578 -0.036511155 -0.12960602 0.050708436 -380.46158 0 1117600 -380.46158 -380.46158 -0.0004959011 -0.0016037111 0.0035648267 -0.0034488188 -380.46158 0 1117700 -380.46158 -380.46158 -2.7199987e-05 -0.00058918706 0.00017972441 0.00032786269 -380.46158 0 1117800 -380.46158 -380.46158 -5.1596289e-05 -8.3799679e-05 -1.6341494e-05 -5.4647694e-05 -380.46158 0 1117826 -380.46158 -380.46158 -2.4286539e-07 -2.3093689e-07 -2.0043406e-07 -2.9722521e-07 -380.46158 0 Loop time of 1.37114 on 1 procs for 773 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.460311656 -380.461580826 -380.461580826 Force two-norm initial, final = 0.623858 3.81378e-10 Force max component initial, final = 0.542463 2.59511e-10 Final line search alpha, max atom move = 1 2.59511e-10 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2088 | 1.2088 | 1.2088 | 0.0 | 88.16 Neigh | 0.041793 | 0.041793 | 0.041793 | 0.0 | 3.05 Comm | 0.03127 | 0.03127 | 0.03127 | 0.0 | 2.28 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.06 Other | | 0.08831 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35998 ave 35998 max 35998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35998 Ave neighs/atom = 310.328 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 : 1117826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117826 -380.39045 -380.39045 220.73095 -218.60063 256.1157 624.67777 -380.39045 0 1117900 -380.39183 -380.39183 -45.899986 -10.636979 -76.001183 -51.061795 -380.39183 0 1118000 -380.39185 -380.39185 0.72199465 1.3275956 1.8032753 -0.96488696 -380.39185 0 1118100 -380.39185 -380.39185 -0.0017643456 -0.065603059 0.065909502 -0.0055994791 -380.39185 0 1118200 -380.39185 -380.39185 -1.0556344e-05 -7.4193774e-06 -3.3161254e-05 8.9115981e-06 -380.39185 0 1118300 -380.39185 -380.39185 -8.2817687e-08 -2.8135808e-07 -2.3150124e-07 2.6440626e-07 -380.39185 0 1118332 -380.39185 -380.39185 -6.9110732e-09 -1.0130776e-08 -4.9277888e-09 -5.6746545e-09 -380.39185 0 Loop time of 0.927856 on 1 procs for 506 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 = -380.390447114 -380.391850454 -380.391850454 Force two-norm initial, final = 0.631726 1.18365e-11 Force max component initial, final = 0.54555 8.85062e-12 Final line search alpha, max atom move = 1 8.85062e-12 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79715 | 0.79715 | 0.79715 | 0.0 | 85.91 Neigh | 0.049648 | 0.049648 | 0.049648 | 0.0 | 5.35 Comm | 0.021919 | 0.021919 | 0.021919 | 0.0 | 2.36 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.01 Modify | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.06 Other | | 0.05849 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35978 ave 35978 max 35978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35978 Ave neighs/atom = 310.155 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 : 1118332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118332 -380.32796 -380.32796 97.256124 -398.91222 188.17564 502.50496 -380.32796 0 1118400 -380.3289 -380.3289 -10.110351 -9.8817242 -19.990449 -0.45888003 -380.3289 0 1118500 -380.32892 -380.32892 -1.4964612 -3.0902162 0.32007673 -1.7192441 -380.32892 0 1118600 -380.32892 -380.32892 -0.88572247 -1.39462 -0.037751202 -1.2247962 -380.32892 0 1118700 -380.32892 -380.32892 0.038773229 0.32885789 -0.11753789 -0.095000317 -380.32892 0 1118800 -380.32892 -380.32892 0.0023808563 -0.00093410958 0.006540847 0.0015358316 -380.32892 0 1118900 -380.32892 -380.32892 0.00016633025 0.00033517456 6.8112934e-05 9.5703242e-05 -380.32892 0 1118981 -380.32892 -380.32892 -3.5997796e-06 -6.1727781e-06 -1.6069897e-06 -3.019571e-06 -380.32892 0 Loop time of 1.17008 on 1 procs for 649 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.32795574 -380.328919652 -380.328919652 Force two-norm initial, final = 0.591986 1.10109e-08 Force max component initial, final = 0.438922 5.39359e-09 Final line search alpha, max atom move = 1 5.39359e-09 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0204 | 1.0204 | 1.0204 | 0.0 | 87.21 Neigh | 0.046086 | 0.046086 | 0.046086 | 0.0 | 3.94 Comm | 0.02705 | 0.02705 | 0.02705 | 0.0 | 2.31 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.01 Modify | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.06 Other | | 0.07571 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5963 ave 5963 max 5963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 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 : 1118981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118981 -380.27815 -380.27815 17.957175 -408.39489 116.57788 345.68853 -380.27815 0 1119000 -380.27856 -380.27856 -9.410502 -35.320969 -4.6956359 11.785098 -380.27856 0 1119100 -380.27863 -380.27863 0.56497254 0.4784186 0.11804042 1.0984586 -380.27863 0 1119200 -380.27863 -380.27863 0.046620024 0.082450446 0.11329992 -0.055890292 -380.27863 0 1119300 -380.27863 -380.27863 0.016521824 0.022716043 0.011545724 0.015303705 -380.27863 0 1119400 -380.27863 -380.27863 -3.6304567e-05 -1.996659e-05 -1.8232196e-05 -7.0714916e-05 -380.27863 0 1119500 -380.27863 -380.27863 2.0410777e-07 -3.3797018e-06 1.5703606e-06 2.4216645e-06 -380.27863 0 1119600 -380.27863 -380.27863 -2.4996301e-09 2.8181062e-08 6.0387654e-09 -4.1718718e-08 -380.27863 0 1119613 -380.27863 -380.27863 -3.1931902e-08 -4.921198e-08 -4.4269746e-08 -2.3139786e-09 -380.27863 0 Loop time of 1.13103 on 1 procs for 632 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.278148886 -380.278626572 -380.278626572 Force two-norm initial, final = 0.482649 5.86603e-11 Force max component initial, final = 0.356748 4.30004e-11 Final line search alpha, max atom move = 1 4.30004e-11 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0039 | 1.0039 | 1.0039 | 0.0 | 88.76 Neigh | 0.025487 | 0.025487 | 0.025487 | 0.0 | 2.25 Comm | 0.025513 | 0.025513 | 0.025513 | 0.0 | 2.26 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.06 Other | | 0.07529 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 1119613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119613 -380.24781 -380.24781 -12.050378 -246.27133 43.866642 166.25356 -380.24781 0 1119700 -380.24794 -380.24794 1.6828426 -0.12075889 1.1535267 4.0157601 -380.24794 0 1119800 -380.24794 -380.24794 -0.55724519 -0.36321431 0.43606114 -1.7445824 -380.24794 0 1119900 -380.24794 -380.24794 -0.083788463 -0.10014738 -0.16000432 0.0087863135 -380.24794 0 1120000 -380.24794 -380.24794 0.00399167 -0.0055040721 0.059818303 -0.042339221 -380.24794 0 1120100 -380.24794 -380.24794 2.2183752e-05 -4.1988561e-06 2.3898217e-06 6.8360289e-05 -380.24794 0 1120200 -380.24794 -380.24794 -8.3622265e-08 -1.8627401e-07 9.7238991e-09 -7.4316689e-08 -380.24794 0 1120271 -380.24794 -380.24794 -1.2406635e-08 -2.0005607e-08 -1.4773364e-08 -2.4409332e-09 -380.24794 0 Loop time of 1.14952 on 1 procs for 658 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.247810973 -380.247939955 -380.247939955 Force two-norm initial, final = 0.264269 2.41403e-11 Force max component initial, final = 0.215133 1.74786e-11 Final line search alpha, max atom move = 1 1.74786e-11 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0197 | 1.0197 | 1.0197 | 0.0 | 88.71 Neigh | 0.028009 | 0.028009 | 0.028009 | 0.0 | 2.44 Comm | 0.025949 | 0.025949 | 0.025949 | 0.0 | 2.26 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.06 Other | | 0.07506 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 1120271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120271 -380.24145 -380.24145 -35.78189 -34.327109 -33.918807 -39.099753 -380.24145 0 1120300 -380.24147 -380.24147 -0.97876842 -0.3357731 -0.056369345 -2.5441628 -380.24147 0 1120400 -380.24148 -380.24148 -1.3263787 -2.6197477 0.25952892 -1.6189173 -380.24148 0 1120500 -380.24148 -380.24148 -0.32400472 -1.1511762 -0.86674989 1.0459119 -380.24148 0 1120600 -380.24148 -380.24148 0.00024990152 0.07042006 0.20624901 -0.27591936 -380.24148 0 1120700 -380.24148 -380.24148 -0.074903325 0.086386973 -0.046647104 -0.26444984 -380.24148 0 1120800 -380.24148 -380.24148 -3.2861617e-05 -0.00014631888 -1.2155931e-05 5.9889962e-05 -380.24148 0 1120899 -380.24148 -380.24148 -2.6482049e-06 -3.3321567e-07 -3.1055043e-06 -4.5058946e-06 -380.24148 0 Loop time of 1.08479 on 1 procs for 628 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.241446328 -380.24147801 -380.24147801 Force two-norm initial, final = 0.0567237 1.5481e-08 Force max component initial, final = 0.0341559 3.93609e-09 Final line search alpha, max atom move = 1 3.93609e-09 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97979 | 0.97979 | 0.97979 | 0.0 | 90.32 Neigh | 0.0079131 | 0.0079131 | 0.0079131 | 0.0 | 0.73 Comm | 0.023775 | 0.023775 | 0.023775 | 0.0 | 2.19 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 0.06 Other | | 0.07248 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1120899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120899 -380.25926 -380.25926 -58.970208 170.04 -110.09927 -236.85136 -380.25926 0 1120900 -380.25928 -380.25928 79.907149 128.14535 42.314412 69.26168 -380.25928 0 1121000 -380.2595 -380.2595 -18.859065 -21.503357 -27.530604 -7.5432336 -380.2595 0 1121100 -380.2595 -380.2595 0.4244209 -0.032950084 -0.78504826 2.091261 -380.2595 0 1121200 -380.2595 -380.2595 0.17197982 0.46613435 0.30029849 -0.2504934 -380.2595 0 1121300 -380.2595 -380.2595 0.092974227 0.10995786 0.048689975 0.12027485 -380.2595 0 1121400 -380.2595 -380.2595 0.016714919 0.084968541 -0.06535704 0.030533256 -380.2595 0 1121500 -380.2595 -380.2595 0.0001960247 0.00061689574 0.0002324411 -0.00026126274 -380.2595 0 1121600 -380.2595 -380.2595 4.6208247e-05 3.8586739e-05 0.00023915911 -0.00013912111 -380.2595 0 1121700 -380.2595 -380.2595 1.2747163e-07 8.4803548e-08 1.9111659e-07 1.0649477e-07 -380.2595 0 1121800 -380.2595 -380.2595 1.2288073e-08 7.7724986e-09 6.4882047e-09 2.2603515e-08 -380.2595 0 1121819 -380.2595 -380.2595 3.3203754e-09 4.8420525e-09 6.8432985e-09 -1.7242248e-09 -380.2595 0 Loop time of 1.57873 on 1 procs for 920 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.259256151 -380.259501378 -380.259501378 Force two-norm initial, final = 0.276365 8.71813e-12 Force max component initial, final = 0.206898 5.97776e-12 Final line search alpha, max atom move = 1 5.97776e-12 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4018 | 1.4018 | 1.4018 | 0.0 | 88.79 Neigh | 0.037271 | 0.037271 | 0.037271 | 0.0 | 2.36 Comm | 0.035697 | 0.035697 | 0.035697 | 0.0 | 2.26 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00095224 | 0.00095224 | 0.00095224 | 0.0 | 0.06 Other | | 0.1028 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 1121819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121819 -380.2977 -380.2977 -102.25694 288.8243 -183.76748 -411.82764 -380.2977 0 1121900 -380.29838 -380.29838 7.4834294 9.9823128 11.682049 0.78592685 -380.29838 0 1122000 -380.29839 -380.29839 0.46856666 0.38085418 1.8716586 -0.84681279 -380.29839 0 1122100 -380.29839 -380.29839 -1.2399348 -3.6653266 -1.6691171 1.6146394 -380.29839 0 1122200 -380.29839 -380.29839 -0.1054864 -0.11193751 -0.10479574 -0.099725959 -380.29839 0 1122300 -380.29839 -380.29839 0.022262114 0.029048899 0.014780881 0.022956563 -380.29839 0 1122400 -380.29839 -380.29839 -0.00031818292 -0.0011743543 0.0013735307 -0.0011537251 -380.29839 0 1122500 -380.29839 -380.29839 -0.0034732289 -0.00042779084 0.00073385659 -0.010725753 -380.29839 0 1122554 -380.29839 -380.29839 0.00074124112 0.00079360937 0.00049657894 0.00093353504 -380.29839 0 Loop time of 1.32455 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 = -380.297696671 -380.298393761 -380.298393761 Force two-norm initial, final = 0.474625 1.17335e-06 Force max component initial, final = 0.359725 8.15525e-07 Final line search alpha, max atom move = 1 8.15525e-07 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1462 | 1.1462 | 1.1462 | 0.0 | 86.53 Neigh | 0.059462 | 0.059462 | 0.059462 | 0.0 | 4.49 Comm | 0.031547 | 0.031547 | 0.031547 | 0.0 | 2.38 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.06 Other | | 0.08643 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 Neighbor list builds = 87 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 : 1122554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122554 -380.35216 -380.35216 -206.00775 211.7519 -259.44572 -570.32944 -380.35216 0 1122600 -380.35336 -380.35336 -33.911926 -28.844243 -25.41584 -47.475695 -380.35336 0 1122700 -380.35345 -380.35345 -0.47327837 -0.44005 -0.14996655 -0.82981854 -380.35345 0 1122800 -380.35345 -380.35345 0.13808641 0.072812958 0.51566309 -0.17421681 -380.35345 0 1122802 -380.35345 -380.35345 -0.035994577 0.0095048666 -0.074923149 -0.042565449 -380.35345 0 Loop time of 0.467172 on 1 procs for 248 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.352161427 -380.353448699 -380.353448699 Force two-norm initial, final = 0.588609 0.000104795 Force max component initial, final = 0.498125 6.54309e-05 Final line search alpha, max atom move = 1 6.54309e-05 Iterations, force evaluations = 248 496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37992 | 0.37992 | 0.37992 | 0.0 | 81.32 Neigh | 0.046501 | 0.046501 | 0.046501 | 0.0 | 9.95 Comm | 0.012108 | 0.012108 | 0.012108 | 0.0 | 2.59 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.05 Other | | 0.02834 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 1122802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122802 -380.41772 -380.41772 -273.43358 130.82117 -325.60768 -625.51423 -380.41772 0 1122900 -380.41915 -380.41915 -5.0341867 3.394378 -0.26817379 -18.228764 -380.41915 0 1123000 -380.41917 -380.41917 -0.98667062 -0.34967985 -1.2654313 -1.3449007 -380.41917 0 1123100 -380.41917 -380.41917 -0.11952757 -0.14834807 -0.10795601 -0.10227864 -380.41917 0 1123200 -380.41917 -380.41917 0.00016156335 -5.1308992e-05 0.00035905694 0.00017694209 -380.41917 0 1123300 -380.41917 -380.41917 0.00014834686 -0.00060964891 0.00096522509 8.9464386e-05 -380.41917 0 1123400 -380.41917 -380.41917 2.0639599e-05 2.2028659e-05 1.9449719e-05 2.044042e-05 -380.41917 0 1123500 -380.41917 -380.41917 7.7441801e-07 8.137297e-08 -9.6342928e-07 3.2053103e-06 -380.41917 0 1123600 -380.41917 -380.41917 1.9288928e-09 7.3420874e-09 3.4379038e-09 -4.993313e-09 -380.41917 0 1123630 -380.41917 -380.41917 1.0422346e-09 -4.1413208e-11 1.4152547e-09 1.7528624e-09 -380.41917 0 Loop time of 1.47638 on 1 procs for 828 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.417716679 -380.419165653 -380.419165653 Force two-norm initial, final = 0.638422 2.70326e-12 Force max component initial, final = 0.546228 1.53078e-12 Final line search alpha, max atom move = 1 1.53078e-12 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2768 | 1.2768 | 1.2768 | 0.0 | 86.48 Neigh | 0.066983 | 0.066983 | 0.066983 | 0.0 | 4.54 Comm | 0.035616 | 0.035616 | 0.035616 | 0.0 | 2.41 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00091553 | 0.00091553 | 0.00091553 | 0.0 | 0.06 Other | | 0.09592 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 Neighbor list builds = 94 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1123630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123630 -380.48517 -380.48517 -257.9399 128.28548 -380.83584 -521.26933 -380.48517 0 1123700 -380.48607 -380.48607 23.332328 -0.1892125 60.449696 9.7365009 -380.48607 0 1123800 -380.48608 -380.48608 -8.3004574 -5.6076915 -8.5777171 -10.715964 -380.48608 0 1123900 -380.48608 -380.48608 1.5056665 1.4829007 1.7999638 1.234135 -380.48608 0 1124000 -380.48608 -380.48608 -0.14265287 0.62638742 -0.57969512 -0.47465091 -380.48608 0 1124100 -380.48608 -380.48608 0.16717437 0.17091793 0.13222673 0.19837845 -380.48608 0 1124200 -380.48608 -380.48608 0.089047475 0.27044894 0.12721541 -0.13052192 -380.48608 0 1124300 -380.48608 -380.48608 0.11083417 0.11755088 0.14645239 0.06849923 -380.48608 0 1124400 -380.48608 -380.48608 -0.0076514849 -0.0081003515 -0.006782228 -0.0080718751 -380.48608 0 1124500 -380.48608 -380.48608 -1.6991742e-05 4.8296412e-05 -0.00014106556 4.1793924e-05 -380.48608 0 1124600 -380.48608 -380.48608 -1.126336e-05 -9.9301166e-06 -5.0661946e-06 -1.8793769e-05 -380.48608 0 1124700 -380.48608 -380.48608 -4.0656879e-08 -2.6745442e-08 -5.4526757e-08 -4.0698438e-08 -380.48608 0 1124736 -380.48608 -380.48608 -6.3310138e-09 3.3155398e-09 1.029471e-09 -2.3338052e-08 -380.48608 0 Loop time of 1.93509 on 1 procs for 1106 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.485169992 -380.486082635 -380.486082635 Force two-norm initial, final = 0.58314 3.71004e-11 Force max component initial, final = 0.455102 2.0376e-11 Final line search alpha, max atom move = 1 2.0376e-11 Iterations, force evaluations = 1106 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6969 | 1.6969 | 1.6969 | 0.0 | 87.69 Neigh | 0.062952 | 0.062952 | 0.062952 | 0.0 | 3.25 Comm | 0.045393 | 0.045393 | 0.045393 | 0.0 | 2.35 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.01 Modify | 0.0012493 | 0.0012493 | 0.0012493 | 0.0 | 0.06 Other | | 0.1284 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 Neighbor list builds = 90 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1124736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124736 -380.54226 -380.54226 -147.08642 259.01131 -395.05833 -305.21223 -380.54226 0 1124800 -380.54257 -380.54257 -8.5610567 -17.672428 -1.044514 -6.9662281 -380.54257 0 1124900 -380.54258 -380.54258 -0.021311936 0.098862917 0.84549616 -1.0082949 -380.54258 0 1125000 -380.54258 -380.54258 -0.028354387 -0.025813262 -0.02824568 -0.031004219 -380.54258 0 1125100 -380.54258 -380.54258 0.00054518305 0.0009641785 0.0014432886 -0.00077191791 -380.54258 0 1125200 -380.54258 -380.54258 -0.00019040749 -0.00014826069 -0.00020867646 -0.00021428532 -380.54258 0 1125300 -380.54258 -380.54258 -3.4424814e-06 -3.800641e-06 -3.6403446e-06 -2.8864586e-06 -380.54258 0 1125400 -380.54258 -380.54258 -1.3568381e-07 -2.5584688e-07 8.3647137e-08 -2.348517e-07 -380.54258 0 1125500 -380.54258 -380.54258 -1.6583351e-09 -3.5706015e-09 2.1633494e-09 -3.5677534e-09 -380.54258 0 1125537 -380.54258 -380.54258 -2.1122498e-09 -2.5829111e-09 -1.8796002e-09 -1.8742382e-09 -380.54258 0 Loop time of 1.35228 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 = -380.542256396 -380.542579724 -380.542579724 Force two-norm initial, final = 0.493547 3.71632e-12 Force max component initial, final = 0.34485 2.25384e-12 Final line search alpha, max atom move = 1 2.25384e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2082 | 1.2082 | 1.2082 | 0.0 | 89.35 Neigh | 0.020559 | 0.020559 | 0.020559 | 0.0 | 1.52 Comm | 0.030975 | 0.030975 | 0.030975 | 0.0 | 2.29 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.00083899 | 0.00083899 | 0.00083899 | 0.0 | 0.06 Other | | 0.09149 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1125537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125537 -380.57893 -380.57893 -6.0225635 447.5355 -364.60279 -101.0004 -380.57893 0 1125600 -380.57908 -380.57908 -0.25876325 4.7698422 1.8497314 -7.3958634 -380.57908 0 1125700 -380.57908 -380.57908 0.21198518 -0.18367629 -0.070905505 0.89053733 -380.57908 0 1125800 -380.57908 -380.57908 -0.036001441 -0.25450583 -0.17543991 0.32194141 -380.57908 0 1125900 -380.57908 -380.57908 -0.013347136 -0.040710202 0.059927167 -0.059258374 -380.57908 0 1126000 -380.57908 -380.57908 -0.0030439611 -0.13831274 0.030538924 0.09864193 -380.57908 0 1126100 -380.57908 -380.57908 -0.00019655394 -0.00084952996 -0.00012400161 0.00038386977 -380.57908 0 1126200 -380.57908 -380.57908 0.00014857298 0.00024453628 0.00010939279 9.1789873e-05 -380.57908 0 1126300 -380.57908 -380.57908 -2.9117397e-09 -2.0530872e-08 4.8361684e-08 -3.6566031e-08 -380.57908 0 1126392 -380.57908 -380.57908 -1.1086585e-09 8.7921246e-10 -1.695816e-09 -2.5093721e-09 -380.57908 0 Loop time of 1.39891 on 1 procs for 855 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.578932146 -380.579081738 -380.579081738 Force two-norm initial, final = 0.511741 4.83556e-12 Force max component initial, final = 0.39062 2.19034e-12 Final line search alpha, max atom move = 1 2.19034e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2641 | 1.2641 | 1.2641 | 0.0 | 90.36 Neigh | 0.0080044 | 0.0080044 | 0.0080044 | 0.0 | 0.57 Comm | 0.031226 | 0.031226 | 0.031226 | 0.0 | 2.23 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00085425 | 0.00085425 | 0.00085425 | 0.0 | 0.06 Other | | 0.09457 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1126392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126392 -380.59074 -380.59074 119.43049 591.1831 -317.79314 84.901525 -380.59074 0 1126400 -380.59092 -380.59092 -14.870258 -18.348106 -16.444583 -9.8180842 -380.59092 0 1126500 -380.59093 -380.59093 2.8159427 0.070914967 1.761895 6.6150181 -380.59093 0 1126600 -380.59093 -380.59093 0.00033833965 0.12439118 0.013497843 -0.13687401 -380.59093 0 1126700 -380.59093 -380.59093 -0.075327927 -0.086112144 -0.081001408 -0.058870228 -380.59093 0 1126800 -380.59093 -380.59093 0.0026934566 0.0039472012 0.0032999203 0.00083324826 -380.59093 0 1126900 -380.59093 -380.59093 5.5054557e-07 6.714383e-07 5.0043176e-07 4.7976664e-07 -380.59093 0 1127000 -380.59093 -380.59093 1.3658314e-08 5.0411202e-08 1.0238395e-08 -1.9674655e-08 -380.59093 0 1127079 -380.59093 -380.59093 -2.0536142e-09 -2.3560917e-09 -3.0173644e-09 -7.8738655e-10 -380.59093 0 Loop time of 1.16138 on 1 procs for 687 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.590740136 -380.590932695 -380.590932695 Force two-norm initial, final = 0.590994 3.71015e-12 Force max component initial, final = 0.515995 2.63464e-12 Final line search alpha, max atom move = 1 2.63464e-12 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0324 | 1.0324 | 1.0324 | 0.0 | 88.89 Neigh | 0.024382 | 0.024382 | 0.024382 | 0.0 | 2.10 Comm | 0.026644 | 0.026644 | 0.026644 | 0.0 | 2.29 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.01 Modify | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.06 Other | | 0.07709 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 1127079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127079 -380.57682 -380.57682 202.32072 631.55528 -277.51 252.91688 -380.57682 0 1127100 -380.57713 -380.57713 -22.466204 -2.7079622 -24.004533 -40.686118 -380.57713 0 1127200 -380.57719 -380.57719 0.14455857 0.52308351 0.55341194 -0.64281975 -380.57719 0 1127300 -380.57719 -380.57719 -0.17766591 -0.11417966 -0.40326759 -0.015550466 -380.57719 0 1127400 -380.57719 -380.57719 -0.014354773 -0.038461244 0.14588997 -0.15049305 -380.57719 0 1127500 -380.57719 -380.57719 -0.00022617407 0.00059181959 -0.028041206 0.026770864 -380.57719 0 1127584 -380.57719 -380.57719 -6.6374945e-05 -7.4299925e-05 -7.5286407e-05 -4.9538502e-05 -380.57719 0 Loop time of 0.86953 on 1 procs for 505 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.576819269 -380.577186107 -380.577186107 Force two-norm initial, final = 0.643098 1.39919e-07 Force max component initial, final = 0.551277 6.57465e-08 Final line search alpha, max atom move = 1 6.57465e-08 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76765 | 0.76765 | 0.76765 | 0.0 | 88.28 Neigh | 0.022409 | 0.022409 | 0.022409 | 0.0 | 2.58 Comm | 0.020569 | 0.020569 | 0.020569 | 0.0 | 2.37 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.06 Other | | 0.05827 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1127584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127584 -380.53775 -380.53775 214.25372 535.36756 -268.88006 376.27365 -380.53775 0 1127600 -380.53824 -380.53824 -6.6597689 -68.73726 13.491486 35.266467 -380.53824 0 1127700 -380.53832 -380.53832 2.9128149 -9.7403815 -3.9087715 22.387598 -380.53832 0 1127800 -380.53833 -380.53833 0.49177363 0.9984869 0.56508828 -0.08825429 -380.53833 0 1127900 -380.53833 -380.53833 0.00036370966 -0.021146709 -0.010988668 0.033226506 -380.53833 0 1128000 -380.53833 -380.53833 0.00030165701 0.0033649185 -0.0035917022 0.0011317547 -380.53833 0 1128100 -380.53833 -380.53833 1.5255749e-06 3.1554311e-06 3.3779767e-07 1.0834958e-06 -380.53833 0 1128200 -380.53833 -380.53833 -6.93915e-08 -4.707749e-08 -5.2274334e-08 -1.0882268e-07 -380.53833 0 1128213 -380.53833 -380.53833 2.129322e-08 5.8311518e-08 7.6114051e-09 -2.0432641e-09 -380.53833 0 Loop time of 1.13592 on 1 procs for 629 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.537748431 -380.538328728 -380.538328728 Force two-norm initial, final = 0.62111 5.96085e-11 Force max component initial, final = 0.467384 5.08998e-11 Final line search alpha, max atom move = 1 5.08998e-11 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95733 | 0.95733 | 0.95733 | 0.0 | 84.28 Neigh | 0.076276 | 0.076276 | 0.076276 | 0.0 | 6.71 Comm | 0.028372 | 0.028372 | 0.028372 | 0.0 | 2.50 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.06 Other | | 0.07311 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 Neighbor list builds = 103 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 : 1128213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128213 -380.47378 -380.47378 158.79263 327.445 -292.17679 441.10967 -380.47378 0 1128300 -380.47447 -380.47447 4.850588 2.536544 0.36432123 11.650899 -380.47447 0 1128400 -380.47449 -380.47449 -0.10101831 0.52289795 0.24827329 -1.0742262 -380.47449 0 1128500 -380.47449 -380.47449 0.21692055 0.23427845 0.21422415 0.20225905 -380.47449 0 1128600 -380.47449 -380.47449 -0.0028594243 -0.0042849562 -0.0092128518 0.0049195352 -380.47449 0 1128700 -380.47449 -380.47449 0.0006078635 0.0011384213 0.00033765509 0.00034751415 -380.47449 0 1128703 -380.47449 -380.47449 0.00044295723 0.00041138855 0.00047650419 0.00044097896 -380.47449 0 Loop time of 0.852821 on 1 procs for 490 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.473782093 -380.474494434 -380.474494434 Force two-norm initial, final = 0.548481 6.77688e-07 Force max component initial, final = 0.385159 4.16229e-07 Final line search alpha, max atom move = 1 4.16229e-07 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72411 | 0.72411 | 0.72411 | 0.0 | 84.91 Neigh | 0.053186 | 0.053186 | 0.053186 | 0.0 | 6.24 Comm | 0.021101 | 0.021101 | 0.021101 | 0.0 | 2.47 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.06 Other | | 0.05384 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 1128703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128703 -380.38564 -380.38564 110.97676 130.60619 -282.03151 484.35559 -380.38564 0 1128800 -380.38647 -380.38647 0.15915593 6.0687704 -4.4720541 -1.1192485 -380.38647 0 1128900 -380.38648 -380.38648 -1.5863084 -1.1513132 0.15347249 -3.7610846 -380.38648 0 1129000 -380.38648 -380.38648 0.83392847 0.3461057 1.4986787 0.65700105 -380.38648 0 1129100 -380.38648 -380.38648 0.0034809457 -0.011232135 0.0081777024 0.01349727 -380.38648 0 1129200 -380.38648 -380.38648 -0.0011932198 0.0025677788 -0.00046168372 -0.0056857546 -380.38648 0 1129300 -380.38648 -380.38648 -0.0003975471 -0.00014511652 -0.0019157607 0.00086823587 -380.38648 0 1129400 -380.38648 -380.38648 -0.00024606628 -0.00034029612 -0.00017458937 -0.00022331336 -380.38648 0 1129405 -380.38648 -380.38648 -0.00018008977 -0.00015333198 -0.00016033633 -0.000226601 -380.38648 0 Loop time of 1.22002 on 1 procs for 702 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.38563572 -380.386475902 -380.386475902 Force two-norm initial, final = 0.509705 3.43132e-07 Force max component initial, final = 0.422975 1.97854e-07 Final line search alpha, max atom move = 1 1.97854e-07 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0775 | 1.0775 | 1.0775 | 0.0 | 88.32 Neigh | 0.03096 | 0.03096 | 0.03096 | 0.0 | 2.54 Comm | 0.028722 | 0.028722 | 0.028722 | 0.0 | 2.35 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 0.06 Other | | 0.08189 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 1129405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129405 -380.27604 -380.27604 72.999085 -46.429445 -243.55936 508.98606 -380.27604 0 1129500 -380.27703 -380.27703 -5.0278473 6.9928431 -4.078189 -17.998196 -380.27703 0 1129600 -380.27703 -380.27703 0.073286457 0.063475081 0.072103805 0.084280484 -380.27703 0 1129700 -380.27703 -380.27703 0.0014396149 0.0021027557 0.0049364738 -0.0027203849 -380.27703 0 1129800 -380.27703 -380.27703 2.3274799e-05 2.3866484e-05 1.8899481e-05 2.7058433e-05 -380.27703 0 1129900 -380.27703 -380.27703 1.8136931e-07 2.8731932e-07 5.3928337e-07 -2.8249477e-07 -380.27703 0 1130000 -380.27703 -380.27703 -1.4875705e-08 -1.8713344e-08 -9.980028e-09 -1.5933743e-08 -380.27703 0 1130031 -380.27703 -380.27703 2.9038102e-08 4.3108078e-08 1.1154598e-08 3.2851631e-08 -380.27703 0 Loop time of 1.10304 on 1 procs for 626 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.276043791 -380.277034298 -380.277034298 Force two-norm initial, final = 0.503857 4.90538e-11 Force max component initial, final = 0.44453 3.76543e-11 Final line search alpha, max atom move = 1 3.76543e-11 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96296 | 0.96296 | 0.96296 | 0.0 | 87.30 Neigh | 0.040242 | 0.040242 | 0.040242 | 0.0 | 3.65 Comm | 0.026162 | 0.026162 | 0.026162 | 0.0 | 2.37 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.06 Other | | 0.07286 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 1130031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130031 -380.14888 -380.14888 40.098835 -207.99571 -201.71502 530.00724 -380.14888 0 1130100 -380.15015 -380.15015 -0.76676568 5.4197514 3.1404723 -10.860521 -380.15015 0 1130200 -380.15017 -380.15017 2.9921662 3.7041632 2.948529 2.3238065 -380.15017 0 1130300 -380.15017 -380.15017 0.37144895 0.29914482 0.36619997 0.44900206 -380.15017 0 1130400 -380.15017 -380.15017 -0.013893044 -0.041236853 0.026580268 -0.027022547 -380.15017 0 1130500 -380.15017 -380.15017 -0.028499671 -0.030259093 -0.089244977 0.034005057 -380.15017 0 1130600 -380.15017 -380.15017 -0.071474019 -0.079403306 0.0051381466 -0.1401569 -380.15017 0 1130700 -380.15017 -380.15017 -0.017597883 -0.017779746 -0.0011292513 -0.033884651 -380.15017 0 1130762 -380.15017 -380.15017 -0.00014906809 -0.00076332862 -0.0085913797 0.0089075041 -380.15017 0 Loop time of 1.29921 on 1 procs for 731 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.14887571 -380.150170859 -380.150170859 Force two-norm initial, final = 0.540039 1.24648e-05 Force max component initial, final = 0.462927 7.77825e-06 Final line search alpha, max atom move = 1 7.77825e-06 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.131 | 1.131 | 1.131 | 0.0 | 87.05 Neigh | 0.050617 | 0.050617 | 0.050617 | 0.0 | 3.90 Comm | 0.030758 | 0.030758 | 0.030758 | 0.0 | 2.37 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00079656 | 0.00079656 | 0.00079656 | 0.0 | 0.06 Other | | 0.08587 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1130762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130762 -380.0086 -380.0086 -0.31877917 -375.71214 -178.59359 553.34939 -380.0086 0 1130800 -380.01035 -380.01035 70.578485 48.736239 37.355681 125.64353 -380.01035 0 1130900 -380.01044 -380.01044 3.8116874 6.2663544 1.3200566 3.8486512 -380.01044 0 1131000 -380.01044 -380.01044 -0.14584383 0.99598055 0.45872309 -1.8922351 -380.01044 0 1131100 -380.01044 -380.01044 -1.005082 -1.4644888 -0.7085661 -0.84219111 -380.01044 0 1131200 -380.01044 -380.01044 -0.014381952 -0.02119789 -0.0001064414 -0.021841523 -380.01044 0 1131300 -380.01044 -380.01044 -4.3754671e-05 -0.00012557011 -6.0416448e-05 5.4722542e-05 -380.01044 0 1131400 -380.01044 -380.01044 -2.6522874e-06 -1.3693821e-05 9.0973846e-06 -3.3604253e-06 -380.01044 0 1131450 -380.01044 -380.01044 -3.2372238e-07 -2.2143314e-07 -1.5031862e-08 -7.3470214e-07 -380.01044 0 Loop time of 1.20618 on 1 procs for 688 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.008596135 -380.010442232 -380.010442232 Force two-norm initial, final = 0.62071 1.20375e-09 Force max component initial, final = 0.483349 6.41579e-10 Final line search alpha, max atom move = 1 6.41579e-10 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0542 | 1.0542 | 1.0542 | 0.0 | 87.40 Neigh | 0.042859 | 0.042859 | 0.042859 | 0.0 | 3.55 Comm | 0.028402 | 0.028402 | 0.028402 | 0.0 | 2.35 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 0.06 Other | | 0.07978 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 1131450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131450 -379.86059 -379.86059 -9.9465118 -457.79402 -140.81329 568.76778 -379.86059 0 1131500 -379.86302 -379.86302 -5.2204881 -14.490601 -7.8562064 6.6853433 -379.86302 0 1131600 -379.86308 -379.86308 -7.9722408 -4.0713359 -6.1407195 -13.704667 -379.86308 0 1131700 -379.86308 -379.86308 0.99766923 0.92193401 -0.56551423 2.6365879 -379.86308 0 1131800 -379.86308 -379.86308 -0.15053613 -0.35393727 0.61236423 -0.71003535 -379.86308 0 1131900 -379.86308 -379.86308 -0.12230912 -0.19063552 0.074048632 -0.25034048 -379.86308 0 1131973 -379.86308 -379.86308 0.0029684678 0.0049161866 0.0027853527 0.0012038642 -379.86308 0 Loop time of 0.898708 on 1 procs for 523 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.860586843 -379.863081995 -379.863081995 Force two-norm initial, final = 0.66986 5.12876e-06 Force max component initial, final = 0.49685 4.29638e-06 Final line search alpha, max atom move = 1 4.29638e-06 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76837 | 0.76837 | 0.76837 | 0.0 | 85.50 Neigh | 0.049874 | 0.049874 | 0.049874 | 0.0 | 5.55 Comm | 0.021754 | 0.021754 | 0.021754 | 0.0 | 2.42 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 0.06 Other | | 0.0581 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 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 : 1131973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131973 -379.90773 -379.90773 -11.952574 -22.906739 156.06248 -169.01347 -379.90773 0 1132000 -379.90791 -379.90791 -32.073635 -14.057745 -37.836578 -44.326582 -379.90791 0 1132100 -379.90792 -379.90792 0.082620251 1.4063241 -0.064580649 -1.0938827 -379.90792 0 1132200 -379.90792 -379.90792 0.98546655 0.51443133 1.4621125 0.97985579 -379.90792 0 1132300 -379.90792 -379.90792 -0.11982235 -0.15974628 -0.081090735 -0.11863004 -379.90792 0 1132400 -379.90792 -379.90792 -0.00031088789 0.01822349 -0.0041672882 -0.014988865 -379.90792 0 1132500 -379.90792 -379.90792 -0.00087778833 -0.00041608751 -0.00076995097 -0.0014473265 -379.90792 0 1132600 -379.90792 -379.90792 -7.6162118e-06 4.4562278e-05 -1.5722685e-06 -6.5838645e-05 -379.90792 0 1132700 -379.90792 -379.90792 -7.9724957e-05 -7.8564704e-05 -7.7729554e-05 -8.2880613e-05 -379.90792 0 1132764 -379.90792 -379.90792 4.3376137e-09 -5.8700135e-09 7.4029007e-11 1.8808826e-08 -379.90792 0 Loop time of 1.30375 on 1 procs for 791 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.907731897 -379.907921335 -379.907921335 Force two-norm initial, final = 0.206749 2.4852e-11 Force max component initial, final = 0.147657 1.64333e-11 Final line search alpha, max atom move = 1 1.64333e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1651 | 1.1651 | 1.1651 | 0.0 | 89.36 Neigh | 0.021465 | 0.021465 | 0.021465 | 0.0 | 1.65 Comm | 0.029627 | 0.029627 | 0.029627 | 0.0 | 2.27 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.06 Other | | 0.08662 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 1132764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132764 -379.76427 -379.76427 25.069095 -423.37891 -50.364912 548.95111 -379.76427 0 1132800 -379.76671 -379.76671 -2.5885016 -45.092386 -93.413061 130.73994 -379.76671 0 1132900 -379.76681 -379.76681 3.6214929 5.8732676 6.7045083 -1.7132971 -379.76681 0 1133000 -379.76681 -379.76681 -0.28823801 -0.37754471 -0.59939889 0.11222958 -379.76681 0 1133100 -379.76681 -379.76681 -0.020029134 -0.016304648 -0.0018140092 -0.041968744 -379.76681 0 1133200 -379.76681 -379.76681 8.8933846e-06 3.3215051e-05 2.0256086e-05 -2.6790983e-05 -379.76681 0 1133300 -379.76681 -379.76681 -2.8841116e-06 -1.4382669e-06 -4.2414248e-06 -2.9726431e-06 -379.76681 0 1133314 -379.76681 -379.76681 -7.8954838e-07 -3.5163314e-07 -1.1651372e-06 -8.518748e-07 -379.76681 0 Loop time of 1.00457 on 1 procs for 550 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.764269442 -379.766812456 -379.766812456 Force two-norm initial, final = 0.629949 1.32483e-09 Force max component initial, final = 0.479572 1.01792e-09 Final line search alpha, max atom move = 1 1.01792e-09 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85415 | 0.85415 | 0.85415 | 0.0 | 85.03 Neigh | 0.060159 | 0.060159 | 0.060159 | 0.0 | 5.99 Comm | 0.024879 | 0.024879 | 0.024879 | 0.0 | 2.48 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00055361 | 0.00055361 | 0.00055361 | 0.0 | 0.06 Other | | 0.06469 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 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 : 1133314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133314 -379.62769 -379.62769 97.350257 -311.30512 27.982261 575.37363 -379.62769 0 1133400 -379.63073 -379.63073 5.0233728 4.4806102 9.6470522 0.94245599 -379.63073 0 1133500 -379.63075 -379.63075 -0.20585165 0.24488052 -3.2387339 2.3762984 -379.63075 0 1133600 -379.63076 -379.63076 -1.0286451 -0.1423182 -3.5604586 0.61684164 -379.63076 0 1133700 -379.63076 -379.63076 1.4618519 1.3098541 2.2474424 0.82825915 -379.63076 0 1133780 -379.63076 -379.63076 0.13351257 0.21522759 0.10148071 0.083829399 -379.63076 0 Loop time of 0.833355 on 1 procs for 466 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 = -379.627694069 -379.630755603 -379.630755603 Force two-norm initial, final = 0.599631 0.000229236 Force max component initial, final = 0.502719 0.000188138 Final line search alpha, max atom move = 1 0.000188138 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70298 | 0.70298 | 0.70298 | 0.0 | 84.35 Neigh | 0.056593 | 0.056593 | 0.056593 | 0.0 | 6.79 Comm | 0.020751 | 0.020751 | 0.020751 | 0.0 | 2.49 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.06 Other | | 0.0525 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35875 ave 35875 max 35875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35875 Ave neighs/atom = 309.267 Neighbor list builds = 81 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 : 1133780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133780 -379.50559 -379.50559 172.52955 -182.38985 99.836923 600.14158 -379.50559 0 1133800 -379.50865 -379.50865 -11.279695 -19.287027 -27.653247 13.101188 -379.50865 0 1133900 -379.50896 -379.50896 -4.1918623 -5.8272236 -1.5706271 -5.1777363 -379.50896 0 1134000 -379.50896 -379.50896 0.059833019 0.043580444 -0.016379944 0.15229856 -379.50896 0 1134100 -379.50896 -379.50896 -0.0016903224 0.071576212 -0.016421037 -0.060226142 -379.50896 0 1134200 -379.50896 -379.50896 6.3663783e-05 0.0001643843 -9.4479535e-05 0.00012108658 -379.50896 0 1134300 -379.50896 -379.50896 5.294229e-06 7.7593975e-06 -7.4244551e-07 8.8657349e-06 -379.50896 0 1134400 -379.50896 -379.50896 1.4665989e-07 1.8545139e-07 1.3712788e-07 1.174004e-07 -379.50896 0 1134487 -379.50896 -379.50896 -1.4115127e-09 1.7217387e-09 -1.3271854e-09 -4.6290914e-09 -379.50896 0 Loop time of 1.24036 on 1 procs for 707 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.505587494 -379.508959784 -379.508959784 Force two-norm initial, final = 0.583271 4.87252e-12 Force max component initial, final = 0.524479 4.04532e-12 Final line search alpha, max atom move = 1 4.04532e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0704 | 1.0704 | 1.0704 | 0.0 | 86.30 Neigh | 0.058593 | 0.058593 | 0.058593 | 0.0 | 4.72 Comm | 0.030595 | 0.030595 | 0.030595 | 0.0 | 2.47 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.06 Other | | 0.0799 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35871 ave 35871 max 35871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35871 Ave neighs/atom = 309.233 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 : 1134487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134487 -379.4057 -379.4057 220.32989 -103.92752 155.47634 609.44084 -379.4057 0 1134500 -379.4082 -379.4082 -292.45758 -240.78781 -304.52046 -332.06449 -379.4082 0 1134600 -379.40898 -379.40898 -5.3816465 -11.765091 3.4833565 -7.8632051 -379.40898 0 1134700 -379.40899 -379.40899 -1.7595926 -0.087171162 -1.5011154 -3.6904912 -379.40899 0 1134800 -379.40899 -379.40899 -1.0793016 0.87960812 -0.17007721 -3.9474357 -379.40899 0 1134900 -379.40899 -379.40899 0.35456965 0.2222086 0.37417323 0.46732711 -379.40899 0 1134960 -379.40899 -379.40899 0.015829247 0.014324446 0.012733221 0.020430073 -379.40899 0 Loop time of 0.837685 on 1 procs for 473 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.405697691 -379.4089905 -379.4089905 Force two-norm initial, final = 0.580841 2.81162e-05 Force max component initial, final = 0.532785 1.78604e-05 Final line search alpha, max atom move = 1 1.78604e-05 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70102 | 0.70102 | 0.70102 | 0.0 | 83.69 Neigh | 0.063421 | 0.063421 | 0.063421 | 0.0 | 7.57 Comm | 0.020745 | 0.020745 | 0.020745 | 0.0 | 2.48 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.06 Other | | 0.05188 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35860 ave 35860 max 35860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35860 Ave neighs/atom = 309.138 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 : 1134960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134960 -379.33133 -379.33133 183.18017 -193.24415 186.72547 556.05919 -379.33133 0 1135000 -379.33359 -379.33359 -7.473213 -16.980153 -21.791099 16.351613 -379.33359 0 1135100 -379.33377 -379.33377 5.7895232 16.417976 8.1508523 -7.2002591 -379.33377 0 1135200 -379.33377 -379.33377 0.14186572 0.21646124 -0.057620118 0.26675605 -379.33377 0 1135300 -379.33377 -379.33377 0.028883125 0.01640015 0.03489646 0.035352765 -379.33377 0 1135400 -379.33377 -379.33377 -0.0003118597 0.00059790235 -0.00037833711 -0.0011551443 -379.33377 0 1135407 -379.33377 -379.33377 -3.4501364e-05 -0.00010379948 -0.00013173432 0.00013202971 -379.33377 0 Loop time of 0.82467 on 1 procs for 447 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.33132548 -379.333770844 -379.333770844 Force two-norm initial, final = 0.554914 2.39854e-07 Force max component initial, final = 0.486317 1.15466e-07 Final line search alpha, max atom move = 1 1.15466e-07 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68595 | 0.68595 | 0.68595 | 0.0 | 83.18 Neigh | 0.065468 | 0.065468 | 0.065468 | 0.0 | 7.94 Comm | 0.020857 | 0.020857 | 0.020857 | 0.0 | 2.53 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.06 Other | | 0.05181 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 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 : 1135407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135407 -379.27973 -379.27973 100.05131 -330.99323 183.83753 447.30964 -379.27973 0 1135500 -379.2811 -379.2811 -0.28482019 5.8199197 -3.1522295 -3.5221508 -379.2811 0 1135600 -379.2811 -379.2811 -0.71874911 -1.3812494 1.1426497 -1.9176476 -379.2811 0 1135700 -379.2811 -379.2811 0.44956805 1.1706524 0.53295151 -0.35489971 -379.2811 0 1135800 -379.2811 -379.2811 0.060946146 0.16263209 -0.05093815 0.071144494 -379.2811 0 1135807 -379.2811 -379.2811 -0.034756201 -0.014715087 -0.011671291 -0.077882224 -379.2811 0 Loop time of 0.699247 on 1 procs for 400 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.279730734 -379.281101787 -379.281101787 Force two-norm initial, final = 0.519264 0.000101558 Force max component initial, final = 0.391354 6.81328e-05 Final line search alpha, max atom move = 1 6.81328e-05 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60033 | 0.60033 | 0.60033 | 0.0 | 85.85 Neigh | 0.037244 | 0.037244 | 0.037244 | 0.0 | 5.33 Comm | 0.016908 | 0.016908 | 0.016908 | 0.0 | 2.42 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.06 Other | | 0.04426 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35814 ave 35814 max 35814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35814 Ave neighs/atom = 308.741 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 : 1135807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135807 -379.24981 -379.24981 84.091718 -227.42183 136.46802 343.22896 -379.24981 0 1135900 -379.25046 -379.25046 1.7445772 23.146185 14.921794 -32.834248 -379.25046 0 1136000 -379.2505 -379.2505 -9.0669124 -4.3567589 -30.310382 7.4664034 -379.2505 0 1136100 -379.2505 -379.2505 -0.087740374 -0.4574523 0.90912113 -0.71488996 -379.2505 0 1136200 -379.2505 -379.2505 -0.03402456 0.13679858 -0.34963738 0.11076512 -379.2505 0 1136300 -379.2505 -379.2505 0.033270698 0.04302245 0.0062877362 0.050501907 -379.2505 0 1136400 -379.2505 -379.2505 0.00022719598 -0.0020560238 0.0016327855 0.0011048262 -379.2505 0 1136500 -379.2505 -379.2505 -1.4371249e-05 -5.1908213e-05 -1.3955055e-05 2.2749523e-05 -379.2505 0 1136600 -379.2505 -379.2505 1.7496577e-08 1.3446466e-08 2.7684921e-08 1.1358345e-08 -379.2505 0 1136655 -379.2505 -379.2505 -4.6369258e-09 -1.2389577e-09 -8.9013141e-09 -3.7705057e-09 -379.2505 0 Loop time of 1.53806 on 1 procs for 848 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.249810438 -379.250503847 -379.250503847 Force two-norm initial, final = 0.38308 9.38465e-12 Force max component initial, final = 0.300374 7.79081e-12 Final line search alpha, max atom move = 1 7.79081e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3156 | 1.3156 | 1.3156 | 0.0 | 85.54 Neigh | 0.084954 | 0.084954 | 0.084954 | 0.0 | 5.52 Comm | 0.037478 | 0.037478 | 0.037478 | 0.0 | 2.44 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00090551 | 0.00090551 | 0.00090551 | 0.0 | 0.06 Other | | 0.0989 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35818 ave 35818 max 35818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35818 Ave neighs/atom = 308.776 Neighbor list builds = 120 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1136655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136655 -379.24312 -379.24312 68.391341 -22.411022 35.025823 192.55922 -379.24312 0 1136700 -379.24327 -379.24327 -3.5650751 -7.3243892 6.6433981 -10.014234 -379.24327 0 1136800 -379.2433 -379.2433 1.673492 4.7965136 4.0528256 -3.8288634 -379.2433 0 1136900 -379.24331 -379.24331 -1.0104595 0.97822127 -0.87903924 -3.1305606 -379.24331 0 1137000 -379.24331 -379.24331 1.146068 0.88857931 1.3291376 1.2204869 -379.24331 0 1137100 -379.24331 -379.24331 0.023956734 0.15134815 -0.047099519 -0.032378425 -379.24331 0 1137200 -379.24331 -379.24331 0.022110835 0.032497768 -0.022220773 0.05605551 -379.24331 0 1137300 -379.24331 -379.24331 0.051224785 0.043095234 0.068542656 0.042036466 -379.24331 0 1137400 -379.24331 -379.24331 -0.016049311 -0.016654507 -0.014397892 -0.017095533 -379.24331 0 1137500 -379.24331 -379.24331 -0.00028238972 0.00059176466 0.00018991298 -0.0016288468 -379.24331 0 1137600 -379.24331 -379.24331 -7.1142136e-06 -2.5797594e-06 -1.2907737e-05 -5.8551446e-06 -379.24331 0 1137656 -379.24331 -379.24331 -1.2159361e-06 -5.0844938e-07 -6.1723629e-06 3.0330039e-06 -379.24331 0 Loop time of 1.71935 on 1 procs for 1001 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.243119503 -379.243308263 -379.243308263 Force two-norm initial, final = 0.174109 8.20328e-09 Force max component initial, final = 0.168552 5.40345e-09 Final line search alpha, max atom move = 1 5.40345e-09 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5345 | 1.5345 | 1.5345 | 0.0 | 89.25 Neigh | 0.031782 | 0.031782 | 0.031782 | 0.0 | 1.85 Comm | 0.038799 | 0.038799 | 0.038799 | 0.0 | 2.26 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.0010107 | 0.0010107 | 0.0010107 | 0.0 | 0.06 Other | | 0.1131 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35806 ave 35806 max 35806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35806 Ave neighs/atom = 308.672 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 : 1137656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137656 -379.25949 -379.25949 24.219486 170.28459 -81.745737 -15.880391 -379.25949 0 1137700 -379.25957 -379.25957 4.3286166 -13.270459 11.431964 14.824345 -379.25957 0 1137800 -379.25958 -379.25958 -0.90287152 -1.2940599 -2.4157167 1.001162 -379.25958 0 1137900 -379.25958 -379.25958 0.044437586 0.3354993 0.30394953 -0.50613607 -379.25958 0 1138000 -379.25958 -379.25958 -0.028176549 -0.2308795 -0.078598863 0.22494872 -379.25958 0 1138100 -379.25958 -379.25958 0.0010609823 -0.013037864 0.023117466 -0.0068966547 -379.25958 0 1138200 -379.25958 -379.25958 -7.1736353e-06 -9.2083474e-05 -0.0011249586 0.0011955212 -379.25958 0 1138300 -379.25958 -379.25958 -3.3240676e-06 1.6856894e-05 -4.2246116e-05 1.5417019e-05 -379.25958 0 1138400 -379.25958 -379.25958 9.3615784e-08 -6.4476587e-06 2.9518554e-07 6.4333205e-06 -379.25958 0 1138497 -379.25958 -379.25958 3.2137426e-09 8.2193147e-09 -4.6270557e-09 6.0489689e-09 -379.25958 0 Loop time of 1.46561 on 1 procs for 841 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.25949373 -379.259583587 -379.259583587 Force two-norm initial, final = 0.167444 2.10071e-11 Force max component initial, final = 0.149072 7.19456e-12 Final line search alpha, max atom move = 1 7.19456e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.304 | 1.304 | 1.304 | 0.0 | 88.97 Neigh | 0.030172 | 0.030172 | 0.030172 | 0.0 | 2.06 Comm | 0.032967 | 0.032967 | 0.032967 | 0.0 | 2.25 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00089216 | 0.00089216 | 0.00089216 | 0.0 | 0.06 Other | | 0.09741 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35826 ave 35826 max 35826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35826 Ave neighs/atom = 308.845 Neighbor list builds = 42 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1138497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138497 -379.29759 -379.29759 -31.898199 298.33571 -146.24396 -247.78634 -379.29759 0 1138500 -379.29765 -379.29765 2.6953503 -22.083202 80.830147 -50.660895 -379.29765 0 1138600 -379.29818 -379.29818 -12.013775 -24.203814 -13.054844 1.2173328 -379.29818 0 1138700 -379.29818 -379.29818 6.7922725 6.3743566 12.192267 1.8101944 -379.29818 0 1138800 -379.29819 -379.29819 -0.11690008 0.066336882 -0.4457582 0.028721077 -379.29819 0 1138900 -379.29819 -379.29819 -0.00029472302 -0.00093948626 -7.8550263e-05 0.00013386747 -379.29819 0 1139000 -379.29819 -379.29819 -4.7829039e-06 0.00011103176 -5.4317533e-05 -7.106294e-05 -379.29819 0 1139084 -379.29819 -379.29819 -4.4948325e-05 -5.7125513e-05 -3.7331032e-05 -4.0388431e-05 -379.29819 0 Loop time of 1.06035 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 = -379.297592692 -379.298185157 -379.298185157 Force two-norm initial, final = 0.366971 6.95389e-08 Force max component initial, final = 0.261169 4.99912e-08 Final line search alpha, max atom move = 1 4.99912e-08 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92851 | 0.92851 | 0.92851 | 0.0 | 87.57 Neigh | 0.037266 | 0.037266 | 0.037266 | 0.0 | 3.51 Comm | 0.024504 | 0.024504 | 0.024504 | 0.0 | 2.31 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.06 Other | | 0.06931 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 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 : 1139084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139084 -379.35738 -379.35738 -137.84917 250.47992 -163.57191 -500.4555 -379.35738 0 1139100 -379.35874 -379.35874 -18.434076 35.420123 -30.49152 -60.230832 -379.35874 0 1139200 -379.35928 -379.35928 14.990011 8.8165652 13.864927 22.288542 -379.35928 0 1139300 -379.3593 -379.3593 -0.1233553 1.9579314 -2.4413788 0.11338156 -379.3593 0 1139400 -379.35931 -379.35931 0.72384772 0.76925417 -0.13442227 1.5367113 -379.35931 0 1139500 -379.35931 -379.35931 -0.01086415 -0.025917251 0.13157779 -0.13825299 -379.35931 0 1139600 -379.35931 -379.35931 -0.00059400479 0.0045600742 0.0029233422 -0.0092654308 -379.35931 0 1139605 -379.35931 -379.35931 0.00097270027 0.00035225165 0.0013169247 0.0012489245 -379.35931 0 Loop time of 1.04228 on 1 procs for 521 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.357382897 -379.359305952 -379.359305952 Force two-norm initial, final = 0.520051 2.91378e-06 Force max component initial, final = 0.438045 1.15245e-06 Final line search alpha, max atom move = 1 1.15245e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84466 | 0.84466 | 0.84466 | 0.0 | 81.04 Neigh | 0.10678 | 0.10678 | 0.10678 | 0.0 | 10.25 Comm | 0.026809 | 0.026809 | 0.026809 | 0.0 | 2.57 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.06 Other | | 0.06331 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 Neighbor list builds = 146 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1139605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139605 -379.44365 -379.44365 -286.86643 37.206747 -151.24316 -746.56288 -379.44365 0 1139700 -379.44769 -379.44769 -2.2451335 -24.767389 -32.54196 50.573948 -379.44769 0 1139800 -379.44773 -379.44773 -1.9542291 -1.8718741 -0.59703389 -3.3937791 -379.44773 0 1139900 -379.44773 -379.44773 0.1055924 0.052573092 0.1473927 0.11681139 -379.44773 0 1140000 -379.44773 -379.44773 -0.018774235 0.13593847 -0.11673674 -0.07552444 -379.44773 0 1140100 -379.44773 -379.44773 -3.3695886e-06 -0.00013848376 -4.0713876e-06 0.00013244638 -379.44773 0 1140176 -379.44773 -379.44773 6.4976547e-07 -1.5744365e-06 -2.3665943e-07 3.7603924e-06 -379.44773 0 Loop time of 1.03945 on 1 procs for 571 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.443647495 -379.447727684 -379.447727684 Force two-norm initial, final = 0.684937 2.13583e-08 Force max component initial, final = 0.653249 4.99912e-09 Final line search alpha, max atom move = 1 4.99912e-09 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89006 | 0.89006 | 0.89006 | 0.0 | 85.63 Neigh | 0.057409 | 0.057409 | 0.057409 | 0.0 | 5.52 Comm | 0.02489 | 0.02489 | 0.02489 | 0.0 | 2.39 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.06 Other | | 0.06636 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 Neighbor list builds = 81 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 : 1140176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140176 -379.56101 -379.56101 -315.01511 16.593941 -114.89334 -846.74595 -379.56101 0 1140200 -379.56534 -379.56534 6.8844911 19.029193 31.841016 -30.216736 -379.56534 0 1140300 -379.56597 -379.56597 -4.1150712 -4.1207576 5.7136135 -13.938069 -379.56597 0 1140400 -379.566 -379.566 -3.2684336 2.1138154 -3.5291633 -8.389953 -379.566 0 1140500 -379.56601 -379.56601 4.0652528 2.2940822 -0.68803388 10.58971 -379.56601 0 1140600 -379.56601 -379.56601 -0.030618974 0.30620774 -0.16678443 -0.23128024 -379.56601 0 1140700 -379.56601 -379.56601 -0.00026507298 -0.04912717 -0.019796214 0.068128165 -379.56601 0 1140727 -379.56601 -379.56601 -0.00044141946 0.0035734063 0.0031706114 -0.0080682761 -379.56601 0 Loop time of 1.05261 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 = -379.561008676 -379.566014515 -379.566014515 Force two-norm initial, final = 0.770601 1.12516e-05 Force max component initial, final = 0.740525 7.05637e-06 Final line search alpha, max atom move = 1 7.05637e-06 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8517 | 0.8517 | 0.8517 | 0.0 | 80.91 Neigh | 0.111 | 0.111 | 0.111 | 0.0 | 10.54 Comm | 0.027094 | 0.027094 | 0.027094 | 0.0 | 2.57 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.05 Other | | 0.0621 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35875 ave 35875 max 35875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35875 Ave neighs/atom = 309.267 Neighbor list builds = 159 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1140727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140727 -379.70371 -379.70371 -230.94615 169.60374 -56.113236 -806.32896 -379.70371 0 1140800 -379.70804 -379.70804 -0.4624508 -8.4836965 -7.9168336 15.013178 -379.70804 0 1140900 -379.7081 -379.7081 -2.2980464 -2.9348061 -1.5737041 -2.385629 -379.7081 0 1141000 -379.7081 -379.7081 -3.3547745 -2.5160917 -6.8376098 -0.71062204 -379.7081 0 1141100 -379.7081 -379.7081 0.10400655 0.27494822 0.50533847 -0.46826704 -379.7081 0 1141200 -379.7081 -379.7081 -0.0018318542 0.0056654472 -0.014887166 0.0037261559 -379.7081 0 1141300 -379.7081 -379.7081 -2.9518562e-05 8.1659898e-06 -4.5698699e-05 -5.1022977e-05 -379.7081 0 1141400 -379.7081 -379.7081 -5.2202325e-06 6.7975192e-06 1.8895937e-05 -4.1354153e-05 -379.7081 0 1141500 -379.7081 -379.7081 2.7230702e-08 5.1082008e-09 2.7451709e-08 4.9132194e-08 -379.7081 0 1141600 -379.7081 -379.7081 -8.2042377e-09 -1.2557386e-08 2.0677285e-08 -3.2732612e-08 -379.7081 0 1141643 -379.7081 -379.7081 5.8968774e-09 8.5919856e-09 3.9210299e-09 5.1776165e-09 -379.7081 0 Loop time of 1.64614 on 1 procs for 916 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.703705129 -379.708101978 -379.708101978 Force two-norm initial, final = 0.747848 9.62831e-12 Force max component initial, final = 0.704822 7.50638e-12 Final line search alpha, max atom move = 1 7.50638e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.44 | 1.44 | 1.44 | 0.0 | 87.47 Neigh | 0.061316 | 0.061316 | 0.061316 | 0.0 | 3.72 Comm | 0.03806 | 0.03806 | 0.03806 | 0.0 | 2.31 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.00095153 | 0.00095153 | 0.00095153 | 0.0 | 0.06 Other | | 0.1057 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35867 ave 35867 max 35867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35867 Ave neighs/atom = 309.198 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 : 1141643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141643 -379.85929 -379.85929 -106.83014 360.48826 17.76104 -698.73973 -379.85929 0 1141700 -379.86246 -379.86246 48.95471 57.080221 42.457867 47.326043 -379.86246 0 1141800 -379.86259 -379.86259 3.4918675 2.6685123 3.6518948 4.1551955 -379.86259 0 1141900 -379.86259 -379.86259 0.5811252 0.4792657 2.4093791 -1.1452692 -379.86259 0 1142000 -379.86259 -379.86259 -2.5502254 -3.7698304 0.044113333 -3.9249591 -379.86259 0 1142100 -379.86259 -379.86259 0.056868498 0.10298866 0.069410897 -0.0017940599 -379.86259 0 1142200 -379.86259 -379.86259 -0.00071662205 -0.0053117341 -0.0062986451 0.0094605131 -379.86259 0 1142300 -379.86259 -379.86259 -0.0024324605 -0.0023741305 -0.0025437744 -0.0023794764 -379.86259 0 1142400 -379.86259 -379.86259 5.0473549e-06 4.0502151e-06 6.0223269e-06 5.0695228e-06 -379.86259 0 1142441 -379.86259 -379.86259 4.4508661e-08 1.2250124e-07 5.5513061e-09 5.4734405e-09 -379.86259 0 Loop time of 1.44991 on 1 procs for 798 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.859292874 -379.862593003 -379.862593003 Force two-norm initial, final = 0.711526 1.12105e-10 Force max component initial, final = 0.610565 1.06993e-10 Final line search alpha, max atom move = 1 1.06993e-10 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2654 | 1.2654 | 1.2654 | 0.0 | 87.28 Neigh | 0.057539 | 0.057539 | 0.057539 | 0.0 | 3.97 Comm | 0.03335 | 0.03335 | 0.03335 | 0.0 | 2.30 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.05 Other | | 0.09261 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1142441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142441 -380.01492 -380.01492 -2.3388819 490.80178 91.456559 -589.27499 -380.01492 0 1142500 -380.01711 -380.01711 26.828996 43.393767 51.02863 -13.935408 -380.01711 0 1142600 -380.01723 -380.01723 -6.3993391 -8.3312372 -1.1043392 -9.762441 -380.01723 0 1142700 -380.01723 -380.01723 0.44568289 0.75428675 0.024164737 0.55859717 -380.01723 0 1142800 -380.01723 -380.01723 0.0040344842 0.13800871 -0.018881929 -0.10702333 -380.01723 0 1142900 -380.01723 -380.01723 -0.006266921 -0.00073113195 -0.013069162 -0.005000469 -380.01723 0 1143000 -380.01723 -380.01723 -4.3616006e-05 -1.938467e-05 -2.8046885e-05 -8.3416464e-05 -380.01723 0 1143100 -380.01723 -380.01723 6.0798372e-09 2.7374023e-07 6.2782331e-07 -8.8332402e-07 -380.01723 0 1143200 -380.01723 -380.01723 7.3180483e-08 5.0496581e-08 9.929728e-08 6.9747588e-08 -380.01723 0 1143300 -380.01723 -380.01723 1.0441814e-08 1.1129961e-08 1.0618413e-08 9.5770683e-09 -380.01723 0 1143302 -380.01723 -380.01723 -1.2577857e-08 -1.5136313e-08 -1.6704152e-08 -5.8931069e-09 -380.01723 0 Loop time of 1.62081 on 1 procs for 861 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.014920938 -380.017230847 -380.017230847 Force two-norm initial, final = 0.693936 2.12781e-11 Force max component initial, final = 0.514824 1.45939e-11 Final line search alpha, max atom move = 1 1.45939e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3523 | 1.3523 | 1.3523 | 0.0 | 83.43 Neigh | 0.12886 | 0.12886 | 0.12886 | 0.0 | 7.95 Comm | 0.040047 | 0.040047 | 0.040047 | 0.0 | 2.47 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00086832 | 0.00086832 | 0.00086832 | 0.0 | 0.05 Other | | 0.09852 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 Neighbor list builds = 184 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1143302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143302 -380.16078 -380.16078 16.387522 455.14726 135.19871 -541.1834 -380.16078 0 1143400 -380.16244 -380.16244 -7.9685801 -14.48247 -4.6309997 -4.7922707 -380.16244 0 1143500 -380.16244 -380.16244 -0.25767266 -0.71698457 0.094911922 -0.15094534 -380.16244 0 1143600 -380.16244 -380.16244 -0.094983424 -0.4384378 0.086217645 0.067269887 -380.16244 0 1143700 -380.16244 -380.16244 0.11337128 0.067101774 0.36799508 -0.094983011 -380.16244 0 1143800 -380.16244 -380.16244 0.00073327015 0.0016146561 0.0012384594 -0.00065330501 -380.16244 0 1143900 -380.16244 -380.16244 0.0018456999 0.001107569 0.0023069249 0.0021226058 -380.16244 0 1144000 -380.16244 -380.16244 2.3690564e-06 -1.9404405e-06 -2.6716096e-06 1.1719219e-05 -380.16244 0 1144100 -380.16244 -380.16244 -2.2033803e-08 1.4749698e-07 -1.2171822e-07 -9.188017e-08 -380.16244 0 1144174 -380.16244 -380.16244 2.1936077e-09 3.8735947e-09 3.0644107e-09 -3.5718248e-10 -380.16244 0 Loop time of 1.51063 on 1 procs for 872 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.160784007 -380.162444778 -380.162444778 Force two-norm initial, final = 0.643786 5.38433e-12 Force max component initial, final = 0.472785 3.38289e-12 Final line search alpha, max atom move = 1 3.38289e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3463 | 1.3463 | 1.3463 | 0.0 | 89.12 Neigh | 0.033051 | 0.033051 | 0.033051 | 0.0 | 2.19 Comm | 0.033692 | 0.033692 | 0.033692 | 0.0 | 2.23 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00093603 | 0.00093603 | 0.00093603 | 0.0 | 0.06 Other | | 0.0965 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1144174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144174 -380.29161 -380.29161 -36.612521 288.1111 159.7818 -557.73047 -380.29161 0 1144200 -380.29281 -380.29281 -9.4305049 -59.602721 0.46941631 30.84179 -380.29281 0 1144300 -380.29291 -380.29291 -5.7833672 -5.0238491 -9.4597898 -2.8664627 -380.29291 0 1144400 -380.29292 -380.29292 -1.3864558 0.60252197 -0.76260427 -3.999285 -380.29292 0 1144500 -380.29292 -380.29292 1.3687188 0.80139527 1.3650759 1.9396853 -380.29292 0 1144600 -380.29292 -380.29292 0.17780645 0.28347212 0.045705374 0.20424184 -380.29292 0 1144700 -380.29292 -380.29292 0.25872586 0.37871301 0.160599 0.23686556 -380.29292 0 1144800 -380.29292 -380.29292 0.034083539 -0.07335614 0.055054391 0.12055237 -380.29292 0 1144900 -380.29292 -380.29292 0.0089971615 -0.038931502 0.075509703 -0.0095867168 -380.29292 0 1145000 -380.29292 -380.29292 0.0043012034 0.0075760933 -0.0048177561 0.010145273 -380.29292 0 1145100 -380.29292 -380.29292 0.00045927849 0.0027356213 -0.0015126237 0.0001548379 -380.29292 0 1145200 -380.29292 -380.29292 9.7525444e-05 0.0002533931 3.8625559e-05 5.576767e-07 -380.29292 0 1145226 -380.29292 -380.29292 9.8039787e-05 -1.9354752e-05 0.00011704767 0.00019642644 -380.29292 0 Loop time of 1.88567 on 1 procs for 1052 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.291606161 -380.292917048 -380.292917048 Force two-norm initial, final = 0.577344 2.3266e-07 Force max component initial, final = 0.487233 1.71645e-07 Final line search alpha, max atom move = 1 1.71645e-07 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6684 | 1.6684 | 1.6684 | 0.0 | 88.48 Neigh | 0.050338 | 0.050338 | 0.050338 | 0.0 | 2.67 Comm | 0.042617 | 0.042617 | 0.042617 | 0.0 | 2.26 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.0011272 | 0.0011272 | 0.0011272 | 0.0 | 0.06 Other | | 0.1229 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 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 : 1145226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145226 -380.40401 -380.40401 -75.100861 133.98387 208.03023 -567.31668 -380.40401 0 1145300 -380.4051 -380.4051 7.5279769 6.7608986 5.8615934 9.9614388 -380.4051 0 1145400 -380.40513 -380.40513 0.22275411 0.21502704 0.4635836 -0.01034832 -380.40513 0 1145500 -380.40513 -380.40513 0.049466317 0.1142528 -0.010640179 0.044786331 -380.40513 0 1145600 -380.40513 -380.40513 0.0005243467 -0.00065024406 -0.0048743996 0.0070976837 -380.40513 0 1145700 -380.40513 -380.40513 2.6932676e-05 1.1909005e-05 0.00010476018 -3.5871158e-05 -380.40513 0 1145800 -380.40513 -380.40513 2.1874867e-09 2.3608408e-08 -2.3845476e-08 6.7995283e-09 -380.40513 0 1145884 -380.40513 -380.40513 2.5811422e-09 1.730063e-09 1.4887736e-09 4.5245899e-09 -380.40513 0 Loop time of 1.24467 on 1 procs for 658 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.404012481 -380.405130274 -380.405130274 Force two-norm initial, final = 0.549235 5.26594e-12 Force max component initial, final = 0.495585 3.95352e-12 Final line search alpha, max atom move = 1 3.95352e-12 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0735 | 1.0735 | 1.0735 | 0.0 | 86.25 Neigh | 0.061083 | 0.061083 | 0.061083 | 0.0 | 4.91 Comm | 0.029297 | 0.029297 | 0.029297 | 0.0 | 2.35 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.01 Modify | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 0.06 Other | | 0.07997 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 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 : 1145884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145884 -380.49485 -380.49485 -90.398846 -13.747124 264.30563 -521.75505 -380.49485 0 1145900 -380.49558 -380.49558 -145.58113 -246.37573 -152.44669 -37.920962 -380.49558 0 1146000 -380.49578 -380.49578 -3.9010514 -0.46054982 -9.084615 -2.1579895 -380.49578 0 1146100 -380.49578 -380.49578 -0.42974575 0.21265983 -1.3446192 -0.15727789 -380.49578 0 1146200 -380.49578 -380.49578 0.16772214 0.30849199 0.056976444 0.13769797 -380.49578 0 1146300 -380.49578 -380.49578 -0.002009387 -0.0029295694 -0.0082782435 0.005179652 -380.49578 0 1146400 -380.49578 -380.49578 -0.00017554574 -0.00033328032 -0.0002511483 5.7791415e-05 -380.49578 0 1146500 -380.49578 -380.49578 -2.5026602e-06 7.6237695e-06 -7.9587652e-06 -7.172985e-06 -380.49578 0 1146600 -380.49578 -380.49578 6.9091303e-08 9.0607188e-08 4.3925385e-08 7.2741336e-08 -380.49578 0 1146678 -380.49578 -380.49578 -8.0274832e-09 -1.1419532e-08 -4.5076465e-09 -8.1552708e-09 -380.49578 0 Loop time of 1.38147 on 1 procs for 794 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.494854763 -380.495777278 -380.495777278 Force two-norm initial, final = 0.517771 1.63389e-11 Force max component initial, final = 0.455753 9.9739e-12 Final line search alpha, max atom move = 1 9.9739e-12 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2253 | 1.2253 | 1.2253 | 0.0 | 88.70 Neigh | 0.03551 | 0.03551 | 0.03551 | 0.0 | 2.57 Comm | 0.030929 | 0.030929 | 0.030929 | 0.0 | 2.24 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00082397 | 0.00082397 | 0.00082397 | 0.0 | 0.06 Other | | 0.08871 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36010 ave 36010 max 36010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36010 Ave neighs/atom = 310.431 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 : 1146678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146678 -380.5615 -380.5615 -95.784333 -160.02156 305.46555 -432.79699 -380.5615 0 1146700 -380.56207 -380.56207 -104.26271 -86.325537 -152.73217 -73.730411 -380.56207 0 1146800 -380.56218 -380.56218 -0.415317 -0.47141245 -0.37641128 -0.39812728 -380.56218 0 1146900 -380.56218 -380.56218 -0.67272395 -0.72890301 0.10522725 -1.3944961 -380.56218 0 1147000 -380.56218 -380.56218 -0.029520866 -0.0015283548 -0.053718573 -0.033315671 -380.56218 0 1147100 -380.56218 -380.56218 -2.2969433e-05 -1.2350445e-05 -3.2551618e-05 -2.4006236e-05 -380.56218 0 1147200 -380.56218 -380.56218 -9.9979033e-09 3.3250869e-09 8.537119e-09 -4.1855916e-08 -380.56218 0 1147276 -380.56218 -380.56218 -7.9883439e-10 9.7921222e-10 -3.3439282e-10 -3.0413226e-09 -380.56218 0 Loop time of 1.09234 on 1 procs for 598 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.561501148 -380.562179716 -380.562179716 Force two-norm initial, final = 0.488366 3.31736e-12 Force max component initial, final = 0.378017 2.65682e-12 Final line search alpha, max atom move = 1 2.65682e-12 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95791 | 0.95791 | 0.95791 | 0.0 | 87.69 Neigh | 0.037771 | 0.037771 | 0.037771 | 0.0 | 3.46 Comm | 0.025058 | 0.025058 | 0.025058 | 0.0 | 2.29 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.07 Other | | 0.07071 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36042 ave 36042 max 36042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36042 Ave neighs/atom = 310.707 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 : 1147276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147276 -380.60283 -380.60283 -115.59482 -325.17237 299.87673 -321.48884 -380.60283 0 1147300 -380.60323 -380.60323 -5.9795713 -22.186599 6.4533687 -2.2054836 -380.60323 0 1147400 -380.60328 -380.60328 -2.0094645 -3.2082142 -4.5966425 1.7764632 -380.60328 0 1147500 -380.60328 -380.60328 0.21759111 -0.043783556 0.27558762 0.42096925 -380.60328 0 1147600 -380.60328 -380.60328 -0.010392365 -0.042428451 -0.023216066 0.034467421 -380.60328 0 1147700 -380.60328 -380.60328 -0.0010086129 0.0084384012 0.0054756116 -0.016939851 -380.60328 0 1147800 -380.60328 -380.60328 -3.3673948e-06 -1.6698334e-06 -6.3792417e-06 -2.0531093e-06 -380.60328 0 1147900 -380.60328 -380.60328 3.2837279e-07 2.8255382e-07 2.6661774e-07 4.3594681e-07 -380.60328 0 1147925 -380.60328 -380.60328 -1.8383641e-08 -1.4245453e-08 -1.8509271e-08 -2.2396197e-08 -380.60328 0 Loop time of 1.2 on 1 procs for 649 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.602834261 -380.603283027 -380.603283027 Force two-norm initial, final = 0.480986 4.19482e-11 Force max component initial, final = 0.283991 1.95613e-11 Final line search alpha, max atom move = 1 1.95613e-11 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0528 | 1.0528 | 1.0528 | 0.0 | 87.73 Neigh | 0.040069 | 0.040069 | 0.040069 | 0.0 | 3.34 Comm | 0.027529 | 0.027529 | 0.027529 | 0.0 | 2.29 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 0.06 Other | | 0.07877 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36046 ave 36046 max 36046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36046 Ave neighs/atom = 310.741 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 : 1147925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147925 -380.61975 -380.61975 -145.33049 -476.03004 244.42405 -204.38549 -380.61975 0 1148000 -380.62003 -380.62003 -2.8981469 2.7794123 -7.2286401 -4.2452129 -380.62003 0 1148100 -380.62004 -380.62004 -0.8503051 -1.0253299 5.1663764 -6.6919618 -380.62004 0 1148200 -380.62004 -380.62004 0.030218815 0.11655252 0.0068420218 -0.032738097 -380.62004 0 1148300 -380.62004 -380.62004 0.0019335748 -0.0091214069 0.030349284 -0.015427153 -380.62004 0 1148400 -380.62004 -380.62004 -5.2000736e-05 -0.00036511732 0.00021837055 -9.2554359e-06 -380.62004 0 1148500 -380.62004 -380.62004 1.5810155e-06 1.4515382e-05 -1.4701047e-05 4.9287118e-06 -380.62004 0 1148600 -380.62004 -380.62004 4.4234725e-07 2.2678802e-07 5.8360995e-07 5.1664378e-07 -380.62004 0 1148637 -380.62004 -380.62004 2.3093254e-08 1.6127664e-08 2.571004e-08 2.7442058e-08 -380.62004 0 Loop time of 1.26377 on 1 procs for 712 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.619747667 -380.620037237 -380.620037237 Force two-norm initial, final = 0.502422 3.5883e-11 Force max component initial, final = 0.415705 2.39636e-11 Final line search alpha, max atom move = 1 2.39636e-11 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1227 | 1.1227 | 1.1227 | 0.0 | 88.84 Neigh | 0.029263 | 0.029263 | 0.029263 | 0.0 | 2.32 Comm | 0.028555 | 0.028555 | 0.028555 | 0.0 | 2.26 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.06 Other | | 0.08227 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36070 ave 36070 max 36070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36070 Ave neighs/atom = 310.948 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 : 1148637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148637 -380.61348 -380.61348 -119.0414 -510.18479 218.04639 -64.9858 -380.61348 0 1148700 -380.61364 -380.61364 -0.13841097 -0.84747499 0.15220375 0.28003833 -380.61364 0 1148800 -380.61365 -380.61365 -0.75481309 -0.43211809 -1.614587 -0.21773414 -380.61365 0 1148900 -380.61365 -380.61365 -0.0085014897 -0.015133105 0.017516816 -0.027888181 -380.61365 0 1149000 -380.61365 -380.61365 -0.0047117354 -0.0042256175 -0.009658078 -0.0002515106 -380.61365 0 1149100 -380.61365 -380.61365 5.6639904e-10 -1.2824003e-08 6.0919358e-08 -4.6396158e-08 -380.61365 0 1149200 -380.61365 -380.61365 2.1941006e-07 8.4637045e-08 9.0245532e-08 4.8334761e-07 -380.61365 0 1149259 -380.61365 -380.61365 -3.9133237e-09 -1.1308046e-08 6.5003874e-09 -6.9323123e-09 -380.61365 0 Loop time of 1.11889 on 1 procs for 622 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.613484326 -380.613645801 -380.613645801 Force two-norm initial, final = 0.488835 1.36392e-11 Force max component initial, final = 0.445482 9.87634e-12 Final line search alpha, max atom move = 1 9.87634e-12 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0012 | 1.0012 | 1.0012 | 0.0 | 89.48 Neigh | 0.016191 | 0.016191 | 0.016191 | 0.0 | 1.45 Comm | 0.025013 | 0.025013 | 0.025013 | 0.0 | 2.24 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.06 Other | | 0.07567 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36070 ave 36070 max 36070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36070 Ave neighs/atom = 310.948 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 : 1149259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149259 -380.5845 -380.5845 -29.53947 -420.77726 234.30392 97.854923 -380.5845 0 1149300 -380.58461 -380.58461 -3.929998 -9.4193364 -3.2214297 0.85077209 -380.58461 0 1149400 -380.58461 -380.58461 -5.8520642 -5.6344398 -8.1662485 -3.7555042 -380.58461 0 1149500 -380.58461 -380.58461 0.31928456 0.28577584 0.47262256 0.19945527 -380.58461 0 1149600 -380.58461 -380.58461 0.010845741 0.067608681 -0.005366937 -0.029704521 -380.58461 0 1149700 -380.58461 -380.58461 -6.6721225e-05 -3.4959454e-05 -0.00011246558 -5.2738644e-05 -380.58461 0 1149800 -380.58461 -380.58461 -1.0034947e-07 7.9640475e-08 1.6688952e-07 -5.475784e-07 -380.58461 0 1149823 -380.58461 -380.58461 -1.3857469e-08 -1.5856812e-08 1.8075261e-08 -4.3790857e-08 -380.58461 0 Loop time of 0.966907 on 1 procs for 564 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 = -380.584501908 -380.58461047 -380.58461047 Force two-norm initial, final = 0.429419 1.32995e-10 Force max component initial, final = 0.367382 3.82307e-11 Final line search alpha, max atom move = 1 3.82307e-11 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87736 | 0.87736 | 0.87736 | 0.0 | 90.74 Neigh | 0.0040498 | 0.0040498 | 0.0040498 | 0.0 | 0.42 Comm | 0.021112 | 0.021112 | 0.021112 | 0.0 | 2.18 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00057364 | 0.00057364 | 0.00057364 | 0.0 | 0.06 Other | | 0.06367 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 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 : 1149823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149823 -380.53438 -380.53438 90.355524 -273.18157 261.35425 282.8939 -380.53438 0 1149900 -380.53461 -380.53461 -1.7784664 -0.39280689 1.2087729 -6.1513653 -380.53461 0 1150000 -380.53461 -380.53461 -0.23330588 -0.50030202 0.07649712 -0.27611273 -380.53461 0 1150100 -380.53461 -380.53461 0.022950758 0.037854123 0.072056735 -0.041058585 -380.53461 0 1150200 -380.53461 -380.53461 0.0040132229 0.0024652489 0.0040820383 0.0054923814 -380.53461 0 1150300 -380.53461 -380.53461 7.9530022e-06 1.8615707e-05 1.6457015e-05 -1.1213715e-05 -380.53461 0 1150400 -380.53461 -380.53461 -2.4477789e-08 -5.6274626e-08 -8.3924153e-08 6.6765413e-08 -380.53461 0 1150500 -380.53461 -380.53461 -3.9445151e-09 -2.289224e-10 -6.6928777e-09 -4.9117452e-09 -380.53461 0 1150600 -380.53461 -380.53461 -5.3871644e-09 -1.7791458e-08 6.3577999e-09 -4.7278351e-09 -380.53461 0 1150655 -380.53461 -380.53461 -3.0366535e-09 2.2198164e-09 1.9678013e-09 -1.3297578e-08 -380.53461 0 Loop time of 1.4554 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 = -380.534382995 -380.534609603 -380.534609603 Force two-norm initial, final = 0.413972 1.21736e-11 Force max component initial, final = 0.246991 1.16091e-11 Final line search alpha, max atom move = 1 1.16091e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3065 | 1.3065 | 1.3065 | 0.0 | 89.77 Neigh | 0.020395 | 0.020395 | 0.020395 | 0.0 | 1.40 Comm | 0.032099 | 0.032099 | 0.032099 | 0.0 | 2.21 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.01 Modify | 0.00086761 | 0.00086761 | 0.00086761 | 0.0 | 0.06 Other | | 0.09536 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36010 ave 36010 max 36010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36010 Ave neighs/atom = 310.431 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 : 1150655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150655 -380.46822 -380.46822 194.10399 -166.62452 266.70731 482.22917 -380.46822 0 1150700 -380.46886 -380.46886 19.614295 35.843408 -14.025187 37.024663 -380.46886 0 1150800 -380.4689 -380.4689 -0.3707704 0.5047546 -1.6212831 0.0042173504 -380.4689 0 1150900 -380.4689 -380.4689 0.71159147 0.48282108 1.9179929 -0.26603959 -380.4689 0 1151000 -380.4689 -380.4689 -0.64482794 -1.0629413 -0.34957396 -0.52196857 -380.4689 0 1151100 -380.4689 -380.4689 -0.03666905 -0.044390881 -0.047288595 -0.018327675 -380.4689 0 1151200 -380.4689 -380.4689 -0.026704696 -0.02734055 -0.07686052 0.024086981 -380.4689 0 1151260 -380.4689 -380.4689 -0.0046316216 -0.011117516 0.010311052 -0.013088401 -380.4689 0 Loop time of 1.10109 on 1 procs for 605 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.468224051 -380.468902567 -380.468902567 Force two-norm initial, final = 0.509295 1.87116e-05 Force max component initial, final = 0.421051 1.14271e-05 Final line search alpha, max atom move = 1 1.14271e-05 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97487 | 0.97487 | 0.97487 | 0.0 | 88.54 Neigh | 0.028042 | 0.028042 | 0.028042 | 0.0 | 2.55 Comm | 0.024928 | 0.024928 | 0.024928 | 0.0 | 2.26 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00066018 | 0.00066018 | 0.00066018 | 0.0 | 0.06 Other | | 0.07247 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36002 ave 36002 max 36002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36002 Ave neighs/atom = 310.362 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1151260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151260 -380.39466 -380.39466 228.727 -171.37077 240.46564 617.08613 -380.39466 0 1151300 -380.39589 -380.39589 -59.598759 -64.080799 -32.578396 -82.137082 -380.39589 0 1151400 -380.39593 -380.39593 -0.13056082 1.5827856 -6.0338392 4.0593712 -380.39593 0 1151500 -380.39593 -380.39593 -0.3223277 -1.3375843 -0.26153777 0.63213894 -380.39593 0 1151600 -380.39593 -380.39593 -0.18507825 0.2998674 0.25969475 -1.1147969 -380.39593 0 1151700 -380.39593 -380.39593 -0.0025367698 -0.04191102 -0.11775141 0.15205212 -380.39593 0 1151800 -380.39593 -380.39593 -0.0099173328 -0.007003246 -0.013065955 -0.0096827979 -380.39593 0 1151900 -380.39593 -380.39593 6.6727063e-05 0.00013363957 2.7330722e-05 3.9210898e-05 -380.39593 0 1152000 -380.39593 -380.39593 1.0061541e-08 1.368081e-07 -1.1007077e-07 3.447292e-09 -380.39593 0 1152100 -380.39593 -380.39593 -1.4755757e-07 -2.4923574e-07 -6.2258013e-08 -1.3117895e-07 -380.39593 0 1152120 -380.39593 -380.39593 -6.5061988e-09 -1.4019816e-08 -1.0347849e-08 4.8490688e-09 -380.39593 0 Loop time of 1.54305 on 1 procs for 860 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.394663649 -380.395929216 -380.395929216 Force two-norm initial, final = 0.608726 2.21204e-11 Force max component initial, final = 0.538865 1.22467e-11 Final line search alpha, max atom move = 1 1.22467e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3613 | 1.3613 | 1.3613 | 0.0 | 88.22 Neigh | 0.043727 | 0.043727 | 0.043727 | 0.0 | 2.83 Comm | 0.03581 | 0.03581 | 0.03581 | 0.0 | 2.32 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.01 Modify | 0.00091505 | 0.00091505 | 0.00091505 | 0.0 | 0.06 Other | | 0.101 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35990 ave 35990 max 35990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35990 Ave neighs/atom = 310.259 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 : 1152120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152120 -380.32331 -380.32331 205.88094 -211.64173 207.42817 621.85637 -380.32331 0 1152200 -380.3247 -380.3247 3.5312672 -8.6339024 17.560253 1.6674513 -380.3247 0 1152300 -380.32471 -380.32471 -0.40062641 -0.39147162 -0.45037182 -0.36003577 -380.32471 0 1152400 -380.32471 -380.32471 0.00079470904 0.0010725676 0.0038793045 -0.002567745 -380.32471 0 1152500 -380.32471 -380.32471 0.00013634792 0.0023071316 -0.0018339195 -6.4168284e-05 -380.32471 0 1152600 -380.32471 -380.32471 1.3696661e-06 1.3062621e-06 1.352391e-06 1.4503452e-06 -380.32471 0 1152700 -380.32471 -380.32471 -1.0577886e-08 -7.8766669e-09 -1.4137237e-08 -9.7197539e-09 -380.32471 0 1152800 -380.32471 -380.32471 2.3609402e-10 -4.7627606e-09 5.4498285e-09 2.1214122e-11 -380.32471 0 1152805 -380.32471 -380.32471 -6.5696604e-09 -1.0908739e-08 -4.4327551e-09 -4.3674874e-09 -380.32471 0 Loop time of 1.21763 on 1 procs for 685 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.323311409 -380.324711849 -380.324711849 Force two-norm initial, final = 0.614095 1.14479e-11 Force max component initial, final = 0.543114 9.53048e-12 Final line search alpha, max atom move = 1 9.53048e-12 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.073 | 1.073 | 1.073 | 0.0 | 88.12 Neigh | 0.037737 | 0.037737 | 0.037737 | 0.0 | 3.10 Comm | 0.027788 | 0.027788 | 0.027788 | 0.0 | 2.28 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 0.06 Other | | 0.07825 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35970 ave 35970 max 35970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35970 Ave neighs/atom = 310.086 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 : 1152805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152805 -380.26099 -380.26099 95.660821 -360.19144 156.68624 490.48766 -380.26099 0 1152900 -380.26191 -380.26191 5.9879008 -3.0281533 15.172984 5.8188712 -380.26191 0 1153000 -380.26191 -380.26191 0.25655378 -0.0088238464 -1.4449138 2.223399 -380.26191 0 1153100 -380.26191 -380.26191 0.0089891454 0.016886267 -0.01825351 0.028334679 -380.26191 0 1153200 -380.26191 -380.26191 0.0055641642 0.0051900513 0.0022061151 0.0092963263 -380.26191 0 1153300 -380.26191 -380.26191 -0.00022794894 -0.0002129477 -0.00027637343 -0.00019452571 -380.26191 0 1153400 -380.26191 -380.26191 5.9419811e-07 2.7267472e-06 -5.0479402e-07 -4.3935883e-07 -380.26191 0 1153500 -380.26191 -380.26191 3.0805205e-09 1.8952417e-09 2.7482243e-09 4.5980956e-09 -380.26191 0 1153527 -380.26191 -380.26191 -2.8679387e-09 -5.5353318e-09 2.8929811e-09 -5.9614653e-09 -380.26191 0 Loop time of 1.2609 on 1 procs for 722 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.260990682 -380.261913991 -380.261913991 Force two-norm initial, final = 0.557353 7.7579e-12 Force max component initial, final = 0.428443 5.20647e-12 Final line search alpha, max atom move = 1 5.20647e-12 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1191 | 1.1191 | 1.1191 | 0.0 | 88.76 Neigh | 0.029661 | 0.029661 | 0.029661 | 0.0 | 2.35 Comm | 0.028842 | 0.028842 | 0.028842 | 0.0 | 2.29 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.01 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.06 Other | | 0.08234 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5963 ave 5963 max 5963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 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 : 1153527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153527 -380.21202 -380.21202 7.468078 -384.19962 94.185114 312.41874 -380.21202 0 1153600 -380.21242 -380.21242 -0.71009328 9.7176338 -11.223926 -0.62398768 -380.21242 0 1153700 -380.21243 -380.21243 3.8389132 2.0157583 5.4804197 4.0205615 -380.21243 0 1153800 -380.21243 -380.21243 0.6025188 0.25819491 -0.078238872 1.6276004 -380.21243 0 1153900 -380.21243 -380.21243 -0.49280478 -0.37377413 -1.3028421 0.19820188 -380.21243 0 1154000 -380.21243 -380.21243 -0.026155121 -0.013564405 -0.05104819 -0.013852768 -380.21243 0 1154100 -380.21243 -380.21243 -0.0017100122 -0.0051334544 -0.0010024453 0.0010058632 -380.21243 0 1154200 -380.21243 -380.21243 -0.00037078555 0.00012526216 -0.00051431707 -0.00072330174 -380.21243 0 1154300 -380.21243 -380.21243 8.6238776e-07 -1.8602415e-07 2.0089172e-06 7.6427021e-07 -380.21243 0 1154400 -380.21243 -380.21243 -1.6852941e-09 -2.8431922e-09 1.1144732e-09 -3.3271633e-09 -380.21243 0 1154429 -380.21243 -380.21243 8.3967592e-10 1.5455072e-09 8.0481303e-10 1.6870751e-10 -380.21243 0 Loop time of 1.58772 on 1 procs for 902 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.21202005 -380.212427906 -380.212427906 Force two-norm initial, final = 0.444568 3.53649e-12 Force max component initial, final = 0.335625 1.35044e-12 Final line search alpha, max atom move = 1 1.35044e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4253 | 1.4253 | 1.4253 | 0.0 | 89.77 Neigh | 0.020539 | 0.020539 | 0.020539 | 0.0 | 1.29 Comm | 0.035393 | 0.035393 | 0.035393 | 0.0 | 2.23 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.00094891 | 0.00094891 | 0.00094891 | 0.0 | 0.06 Other | | 0.1053 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1154429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154429 -380.18213 -380.18213 -27.021627 -236.65327 29.52955 126.05884 -380.18213 0 1154500 -380.18221 -380.18221 -7.3454475 -2.368592 -11.378128 -8.2896225 -380.18221 0 1154600 -380.18222 -380.18222 -1.0691205 1.6132057 -2.101629 -2.7189383 -380.18222 0 1154700 -380.18222 -380.18222 -0.48001178 -0.57707425 -0.2278918 -0.63506929 -380.18222 0 1154800 -380.18222 -380.18222 0.51582666 0.61694293 0.64328239 0.28725468 -380.18222 0 1154900 -380.18222 -380.18222 0.013223202 0.013650868 0.038546141 -0.012527403 -380.18222 0 1155000 -380.18222 -380.18222 0.00037309026 0.001148792 0.00015906601 -0.00018858723 -380.18222 0 1155100 -380.18222 -380.18222 0.00019240666 0.00015327924 -0.00014829088 0.00057223161 -380.18222 0 1155139 -380.18222 -380.18222 -2.2524614e-08 -1.1784009e-06 1.3132101e-06 -2.0238305e-07 -380.18222 0 Loop time of 1.26137 on 1 procs for 710 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.182126947 -380.182218844 -380.182218844 Force two-norm initial, final = 0.237276 1.38695e-08 Force max component initial, final = 0.206736 3.56562e-09 Final line search alpha, max atom move = 1 3.56562e-09 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.138 | 1.138 | 1.138 | 0.0 | 90.22 Neigh | 0.0095232 | 0.0095232 | 0.0095232 | 0.0 | 0.75 Comm | 0.027848 | 0.027848 | 0.027848 | 0.0 | 2.21 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.06 Other | | 0.0851 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1155139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155139 -380.17549 -380.17549 -41.882559 -31.251777 -35.502722 -58.893179 -380.17549 0 1155200 -380.17552 -380.17552 4.5861936 4.4686646 4.6842991 4.6056172 -380.17552 0 1155300 -380.17552 -380.17552 -2.2771314 -3.4179235 -2.093625 -1.3198458 -380.17552 0 1155400 -380.17552 -380.17552 -0.072115479 -0.22810047 -0.21653128 0.22828531 -380.17552 0 1155500 -380.17552 -380.17552 -0.11922579 0.038897917 -0.56258762 0.16601235 -380.17552 0 1155600 -380.17552 -380.17552 -0.0015155853 -0.00061493765 -0.0019988876 -0.0019329307 -380.17552 0 1155628 -380.17552 -380.17552 -0.0037111087 -0.016359506 0.0084494789 -0.0032232988 -380.17552 0 Loop time of 0.878972 on 1 procs for 489 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.175494697 -380.175523801 -380.175523801 Force two-norm initial, final = 0.0679298 1.84511e-05 Force max component initial, final = 0.0514471 1.42908e-05 Final line search alpha, max atom move = 1 1.42908e-05 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78829 | 0.78829 | 0.78829 | 0.0 | 89.68 Neigh | 0.010417 | 0.010417 | 0.010417 | 0.0 | 1.19 Comm | 0.019557 | 0.019557 | 0.019557 | 0.0 | 2.22 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.06 Other | | 0.06005 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1155628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155628 -380.19255 -380.19255 -52.908789 165.26851 -97.481559 -226.51332 -380.19255 0 1155700 -380.19277 -380.19277 -4.5690824 -4.7051305 4.9335795 -13.935696 -380.19277 0 1155800 -380.19278 -380.19278 -0.061789499 -0.69177437 0.10500752 0.40139835 -380.19278 0 1155900 -380.19278 -380.19278 0.12359284 -0.22204582 0.16135179 0.43147255 -380.19278 0 1156000 -380.19278 -380.19278 1.6153609 2.2115623 0.84172142 1.7927991 -380.19278 0 1156100 -380.19278 -380.19278 0.0021999602 -0.14944935 0.05461665 0.10143258 -380.19278 0 1156200 -380.19278 -380.19278 -0.026109877 -0.027697298 -0.013637302 -0.03699503 -380.19278 0 1156300 -380.19278 -380.19278 -0.00027223733 0.001559347 -0.0036390923 0.0012630333 -380.19278 0 1156400 -380.19278 -380.19278 1.2008917e-06 1.8793614e-07 2.7938474e-06 6.2089162e-07 -380.19278 0 1156500 -380.19278 -380.19278 -5.3761923e-10 -8.6767364e-09 -8.9873709e-09 1.605125e-08 -380.19278 0 1156547 -380.19278 -380.19278 -2.0399645e-09 -2.3125889e-09 -1.1637101e-09 -2.6435944e-09 -380.19278 0 Loop time of 1.62872 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 = -380.192547393 -380.19277529 -380.19277529 Force two-norm initial, final = 0.263405 4.04255e-12 Force max component initial, final = 0.197868 2.30943e-12 Final line search alpha, max atom move = 1 2.30943e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4464 | 1.4464 | 1.4464 | 0.0 | 88.81 Neigh | 0.034849 | 0.034849 | 0.034849 | 0.0 | 2.14 Comm | 0.037138 | 0.037138 | 0.037138 | 0.0 | 2.28 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.01 Modify | 0.0009954 | 0.0009954 | 0.0009954 | 0.0 | 0.06 Other | | 0.1091 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 1156547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156547 -380.23038 -380.23038 -92.983125 263.43024 -157.86643 -384.51318 -380.23038 0 1156600 -380.23099 -380.23099 8.6397096 4.0385316 10.064871 11.815727 -380.23099 0 1156700 -380.23103 -380.23103 0.06729365 -2.9693409 1.0089023 2.1623196 -380.23103 0 1156800 -380.23103 -380.23103 -0.053468563 -0.054878125 -0.23774388 0.13221632 -380.23103 0 1156900 -380.23103 -380.23103 0.0013571003 -0.0091888593 -0.014889388 0.028149548 -380.23103 0 1157000 -380.23103 -380.23103 -2.7406122e-06 -3.8621714e-05 2.0943304e-05 9.4565732e-06 -380.23103 0 1157100 -380.23103 -380.23103 -9.7847294e-09 -9.0263992e-09 -2.1392922e-08 1.0651327e-09 -380.23103 0 1157200 -380.23103 -380.23103 1.9173113e-09 3.8407725e-09 -2.5294061e-08 2.7205222e-08 -380.23103 0 1157234 -380.23103 -380.23103 -1.0656913e-08 -9.3857394e-09 -8.8907732e-09 -1.3694228e-08 -380.23103 0 Loop time of 1.25572 on 1 procs for 687 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.230382629 -380.231034883 -380.231034883 Force two-norm initial, final = 0.436983 1.65722e-11 Force max component initial, final = 0.335869 1.19631e-11 Final line search alpha, max atom move = 1 1.19631e-11 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0958 | 1.0958 | 1.0958 | 0.0 | 87.26 Neigh | 0.046139 | 0.046139 | 0.046139 | 0.0 | 3.67 Comm | 0.029322 | 0.029322 | 0.029322 | 0.0 | 2.34 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00081444 | 0.00081444 | 0.00081444 | 0.0 | 0.06 Other | | 0.08349 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 1157234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157234 -380.2854 -380.2854 -187.99821 184.12684 -215.18669 -532.93477 -380.2854 0 1157300 -380.28659 -380.28659 -6.3911144 -17.832939 -10.164908 8.824504 -380.28659 0 1157400 -380.28663 -380.28663 -1.1650201 -1.8334669 -0.84244976 -0.81914358 -380.28663 0 1157500 -380.28663 -380.28663 0.8508043 0.79190973 -0.34722614 2.1077293 -380.28663 0 1157600 -380.28663 -380.28663 0.32118187 0.23820427 0.27018162 0.45515971 -380.28663 0 1157700 -380.28663 -380.28663 0.0048721763 0.019749799 -0.046903309 0.041770038 -380.28663 0 1157800 -380.28663 -380.28663 3.409438e-05 -5.2673406e-05 0.00043649747 -0.00028154092 -380.28663 0 1157900 -380.28663 -380.28663 2.2899246e-05 1.527315e-05 2.949366e-05 2.3930926e-05 -380.28663 0 1158000 -380.28663 -380.28663 5.8386866e-09 2.9509741e-08 -4.949601e-09 -7.0440798e-09 -380.28663 0 1158081 -380.28663 -380.28663 -1.8633101e-09 -2.8069599e-09 -1.5782142e-09 -1.2047562e-09 -380.28663 0 Loop time of 1.51516 on 1 procs for 847 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.285399689 -380.286631982 -380.286631982 Force two-norm initial, final = 0.538678 4.42931e-12 Force max component initial, final = 0.46547 2.45086e-12 Final line search alpha, max atom move = 1 2.45086e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3199 | 1.3199 | 1.3199 | 0.0 | 87.12 Neigh | 0.058659 | 0.058659 | 0.058659 | 0.0 | 3.87 Comm | 0.035737 | 0.035737 | 0.035737 | 0.0 | 2.36 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.02 Modify | 0.00090289 | 0.00090289 | 0.00090289 | 0.0 | 0.06 Other | | 0.09966 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1158081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158081 -380.35291 -380.35291 -221.3954 166.51888 -258.73821 -571.96688 -380.35291 0 1158100 -380.35399 -380.35399 -242.0209 -150.27357 -328.68679 -247.10235 -380.35399 0 1158200 -380.35425 -380.35425 0.55748007 1.5063972 0.57833663 -0.41229359 -380.35425 0 1158300 -380.35426 -380.35426 -0.5448474 -1.0035733 -0.079410741 -0.5515581 -380.35426 0 1158400 -380.35426 -380.35426 0.3321781 0.49279771 0.17221539 0.33152121 -380.35426 0 1158500 -380.35426 -380.35426 0.013645942 -0.019168702 0.18946139 -0.12935486 -380.35426 0 1158600 -380.35426 -380.35426 0.0026311616 0.010763339 0.0037040395 -0.0065738939 -380.35426 0 1158700 -380.35426 -380.35426 0.0022666271 0.0083336048 -0.0060475826 0.0045138592 -380.35426 0 1158800 -380.35426 -380.35426 -0.00023745796 -0.0023795411 -0.0016990435 0.0033662108 -380.35426 0 1158865 -380.35426 -380.35426 5.4143801e-05 5.6010142e-05 5.3308065e-05 5.3113196e-05 -380.35426 0 Loop time of 1.37485 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 = -380.35290721 -380.354255147 -380.354255147 Force two-norm initial, final = 0.5794 8.19892e-08 Force max component initial, final = 0.499476 4.88942e-08 Final line search alpha, max atom move = 1 4.88942e-08 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2105 | 1.2105 | 1.2105 | 0.0 | 88.05 Neigh | 0.039306 | 0.039306 | 0.039306 | 0.0 | 2.86 Comm | 0.032113 | 0.032113 | 0.032113 | 0.0 | 2.34 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.01 Modify | 0.00090146 | 0.00090146 | 0.00090146 | 0.0 | 0.07 Other | | 0.09182 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1158865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158865 -380.42317 -380.42317 -181.38329 215.73241 -298.41569 -461.46658 -380.42317 0 1158900 -380.42391 -380.42391 50.268033 46.31267 44.816575 59.674854 -380.42391 0 1159000 -380.42398 -380.42398 -2.2755237 -1.8325166 -4.701559 -0.29249544 -380.42398 0 1159100 -380.42399 -380.42399 0.045365995 -0.068946385 0.48209779 -0.27705342 -380.42399 0 1159200 -380.42399 -380.42399 -0.030942722 -0.052092397 -0.17228059 0.13154482 -380.42399 0 1159300 -380.42399 -380.42399 0.0059703582 0.0096661334 0.033320314 -0.025075373 -380.42399 0 1159400 -380.42399 -380.42399 1.6038522e-05 6.4838802e-05 -7.7762285e-05 6.103905e-05 -380.42399 0 1159500 -380.42399 -380.42399 1.9561554e-06 -1.038334e-06 3.4659602e-06 3.4408398e-06 -380.42399 0 1159600 -380.42399 -380.42399 3.0589488e-11 -7.3353937e-08 5.5792532e-08 1.7653173e-08 -380.42399 0 1159667 -380.42399 -380.42399 1.0954113e-08 8.6182078e-09 1.1101784e-08 1.3142348e-08 -380.42399 0 Loop time of 1.4013 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 = -380.423167944 -380.423985427 -380.423985427 Force two-norm initial, final = 0.523628 2.18999e-11 Force max component initial, final = 0.402906 1.14753e-11 Final line search alpha, max atom move = 1 1.14753e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2348 | 1.2348 | 1.2348 | 0.0 | 88.12 Neigh | 0.03865 | 0.03865 | 0.03865 | 0.0 | 2.76 Comm | 0.032589 | 0.032589 | 0.032589 | 0.0 | 2.33 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.06 Other | | 0.09427 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 1159667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159667 -380.48433 -380.48433 -80.930118 324.75355 -316.63018 -250.91372 -380.48433 0 1159700 -380.48458 -380.48458 -5.6433547 -17.388126 6.6458969 -6.1878347 -380.48458 0 1159800 -380.48459 -380.48459 4.8084209 5.0318999 2.3811671 7.0121957 -380.48459 0 1159900 -380.48459 -380.48459 -0.089318156 -0.088946678 0.066765987 -0.24577378 -380.48459 0 1160000 -380.48459 -380.48459 -0.34416574 -0.14553844 -0.35699887 -0.52995991 -380.48459 0 1160100 -380.48459 -380.48459 -7.7181181e-05 -0.00044333214 0.00049440057 -0.00028261197 -380.48459 0 1160200 -380.48459 -380.48459 -3.0812976e-06 -2.858826e-06 -6.7091036e-06 3.2403676e-07 -380.48459 0 1160300 -380.48459 -380.48459 -2.0049842e-08 2.6084531e-09 7.7712111e-09 -7.052919e-08 -380.48459 0 1160375 -380.48459 -380.48459 -5.6408174e-09 -6.1303766e-09 -8.5943338e-09 -2.1977419e-09 -380.48459 0 Loop time of 1.22089 on 1 procs for 708 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.484326075 -380.48459278 -380.48459278 Force two-norm initial, final = 0.454633 1.00861e-11 Force max component initial, final = 0.283502 7.50389e-12 Final line search alpha, max atom move = 1 7.50389e-12 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0851 | 1.0851 | 1.0851 | 0.0 | 88.87 Neigh | 0.024956 | 0.024956 | 0.024956 | 0.0 | 2.04 Comm | 0.028124 | 0.028124 | 0.028124 | 0.0 | 2.30 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.06 Other | | 0.08182 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1160375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160375 -380.5268 -380.5268 44.503445 483.85163 -297.98203 -52.359264 -380.5268 0 1160400 -380.52693 -380.52693 -6.9110512 -1.2810067 -9.4492359 -10.002911 -380.52693 0 1160500 -380.52693 -380.52693 4.1508347 0.37396551 4.7260526 7.3524861 -380.52693 0 1160600 -380.52693 -380.52693 -0.10589575 -0.15956449 -0.085544351 -0.07257841 -380.52693 0 1160700 -380.52693 -380.52693 0.00033345996 0.00011588434 0.0010293831 -0.00014488757 -380.52693 0 1160755 -380.52693 -380.52693 -3.3214367e-06 -0.0003038228 -0.00038836149 0.00068221997 -380.52693 0 Loop time of 0.634243 on 1 procs for 380 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.526803328 -380.526932544 -380.526932544 Force two-norm initial, final = 0.498326 7.67098e-07 Force max component initial, final = 0.422366 5.9557e-07 Final line search alpha, max atom move = 1 5.9557e-07 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55839 | 0.55839 | 0.55839 | 0.0 | 88.04 Neigh | 0.018733 | 0.018733 | 0.018733 | 0.0 | 2.95 Comm | 0.01505 | 0.01505 | 0.01505 | 0.0 | 2.37 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.07 Other | | 0.04156 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1160755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160755 -380.54619 -380.54619 145.50978 591.76149 -269.54342 114.31128 -380.54619 0 1160800 -380.54639 -380.54639 4.51573 5.0708903 7.5788353 0.89746438 -380.54639 0 1160900 -380.5464 -380.5464 1.5579461 0.38246786 2.7408881 1.5504823 -380.5464 0 1161000 -380.5464 -380.5464 0.53851323 0.33437879 0.90774508 0.37341582 -380.5464 0 1161100 -380.5464 -380.5464 0.43080334 0.49091464 0.14838698 0.6531084 -380.5464 0 1161200 -380.5464 -380.5464 0.1218518 -0.073117264 0.37244495 0.066227701 -380.5464 0 1161207 -380.5464 -380.5464 -0.024298623 0.0017033929 -0.064780801 -0.0098184605 -380.5464 0 Loop time of 0.768524 on 1 procs for 452 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.546187385 -380.546397027 -380.546397027 Force two-norm initial, final = 0.577231 6.99467e-05 Force max component initial, final = 0.516577 5.65721e-05 Final line search alpha, max atom move = 1 5.65721e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67766 | 0.67766 | 0.67766 | 0.0 | 88.18 Neigh | 0.02052 | 0.02052 | 0.02052 | 0.0 | 2.67 Comm | 0.018652 | 0.018652 | 0.018652 | 0.0 | 2.43 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.06 Other | | 0.05106 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 1161207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161207 -380.54141 -380.54141 187.71093 587.5517 -266.80607 242.38716 -380.54141 0 1161300 -380.54176 -380.54176 -0.047833703 -0.74682361 -0.50549468 1.1088172 -380.54176 0 1161400 -380.54177 -380.54177 2.7280682 3.0688777 1.9216012 3.1937257 -380.54177 0 1161500 -380.54177 -380.54177 -0.40275878 2.0600447 0.83130767 -4.0996287 -380.54177 0 1161600 -380.54177 -380.54177 -0.059505667 -0.084752495 -0.02336528 -0.070399226 -380.54177 0 1161700 -380.54177 -380.54177 0.020532679 0.0089027338 -0.0035922342 0.056287537 -380.54177 0 1161800 -380.54177 -380.54177 0.00092955882 0.00036663141 0.0011402883 0.0012817568 -380.54177 0 1161900 -380.54177 -380.54177 2.7230787e-05 9.2126756e-05 -6.8469749e-06 -3.5874209e-06 -380.54177 0 1162000 -380.54177 -380.54177 -1.3776573e-07 -1.4862964e-07 -1.2377062e-07 -1.4089695e-07 -380.54177 0 1162100 -380.54177 -380.54177 1.9942607e-09 3.35782e-09 7.9300702e-09 -5.3051081e-09 -380.54177 0 1162149 -380.54177 -380.54177 -3.9255333e-09 -2.6254009e-09 -3.5664255e-09 -5.5847735e-09 -380.54177 0 Loop time of 1.61095 on 1 procs for 942 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.541409888 -380.541766615 -380.541766615 Force two-norm initial, final = 0.603741 6.51033e-12 Force max component initial, final = 0.512954 4.876e-12 Final line search alpha, max atom move = 1 4.876e-12 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4237 | 1.4237 | 1.4237 | 0.0 | 88.38 Neigh | 0.039689 | 0.039689 | 0.039689 | 0.0 | 2.46 Comm | 0.037525 | 0.037525 | 0.037525 | 0.0 | 2.33 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.01 Modify | 0.0010026 | 0.0010026 | 0.0010026 | 0.0 | 0.06 Other | | 0.1088 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 1162149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162149 -380.51232 -380.51232 153.96896 451.59199 -306.91215 317.22705 -380.51232 0 1162200 -380.51277 -380.51277 -3.3612159 2.2047918 -9.6822768 -2.6061627 -380.51277 0 1162300 -380.51278 -380.51278 -0.2790699 0.3495664 -1.0764372 -0.11033888 -380.51278 0 1162400 -380.51278 -380.51278 -0.044377215 0.098800408 -0.15379518 -0.078136876 -380.51278 0 1162500 -380.51278 -380.51278 -0.063563982 -0.057001592 -0.058429413 -0.075260942 -380.51278 0 1162600 -380.51278 -380.51278 0.0022396061 -0.0074194062 0.0040226155 0.010115609 -380.51278 0 1162650 -380.51278 -380.51278 0.00025015081 0.0002817924 0.00028431195 0.00018434807 -380.51278 0 Loop time of 0.849234 on 1 procs for 501 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.512321279 -380.512778677 -380.512778677 Force two-norm initial, final = 0.554228 5.32042e-07 Force max component initial, final = 0.394312 2.48354e-07 Final line search alpha, max atom move = 1 2.48354e-07 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75367 | 0.75367 | 0.75367 | 0.0 | 88.75 Neigh | 0.0191 | 0.0191 | 0.0191 | 0.0 | 2.25 Comm | 0.019641 | 0.019641 | 0.019641 | 0.0 | 2.31 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.01 Modify | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.06 Other | | 0.05616 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 1162650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162650 -380.45877 -380.45877 100.7933 263.64336 -327.2708 366.00733 -380.45877 0 1162700 -380.45928 -380.45928 19.140041 -27.758767 17.549228 67.629662 -380.45928 0 1162800 -380.45931 -380.45931 -1.8637167 -3.9215026 -0.73246194 -0.93718565 -380.45931 0 1162900 -380.45931 -380.45931 0.05877118 0.3399537 0.095763147 -0.2594033 -380.45931 0 1163000 -380.45931 -380.45931 -0.013949718 -0.01101099 -0.015412474 -0.015425691 -380.45931 0 1163100 -380.45931 -380.45931 1.2067902e-07 -4.4558717e-07 2.703181e-06 -1.8955568e-06 -380.45931 0 1163200 -380.45931 -380.45931 2.0108047e-08 4.6502479e-08 -6.9430024e-09 2.0764666e-08 -380.45931 0 1163238 -380.45931 -380.45931 2.0839661e-08 4.9858241e-09 1.657789e-09 5.5875369e-08 -380.45931 0 Loop time of 0.983358 on 1 procs for 588 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.458772045 -380.459306465 -380.459306465 Force two-norm initial, final = 0.490661 4.98295e-11 Force max component initial, final = 0.319624 4.87891e-11 Final line search alpha, max atom move = 1 4.87891e-11 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8548 | 0.8548 | 0.8548 | 0.0 | 86.93 Neigh | 0.040503 | 0.040503 | 0.040503 | 0.0 | 4.12 Comm | 0.023517 | 0.023517 | 0.023517 | 0.0 | 2.39 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.06 Other | | 0.06381 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 Neighbor list builds = 64 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1163238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163238 -380.38206 -380.38206 73.212894 103.11501 -292.49634 409.02001 -380.38206 0 1163300 -380.38268 -380.38268 -10.769131 -11.923454 -14.174696 -6.2092419 -380.38268 0 1163400 -380.38268 -380.38268 -0.14682306 -0.95416638 1.374388 -0.86069083 -380.38268 0 1163500 -380.38268 -380.38268 0.097691448 0.21132958 0.049890708 0.031854059 -380.38268 0 1163600 -380.38268 -380.38268 0.24898696 0.2629008 0.27521384 0.20884624 -380.38268 0 1163700 -380.38268 -380.38268 2.4891185e-05 0.00063444838 0.00079559718 -0.001355372 -380.38268 0 1163795 -380.38268 -380.38268 -3.1012909e-05 0.00055533917 -0.00024086465 -0.00040751325 -380.38268 0 Loop time of 0.992315 on 1 procs for 557 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.38205511 -380.382684627 -380.382684627 Force two-norm initial, final = 0.454012 9.99081e-07 Force max component initial, final = 0.357219 4.8502e-07 Final line search alpha, max atom move = 1 4.8502e-07 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87248 | 0.87248 | 0.87248 | 0.0 | 87.92 Neigh | 0.028672 | 0.028672 | 0.028672 | 0.0 | 2.89 Comm | 0.023321 | 0.023321 | 0.023321 | 0.0 | 2.35 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.06 Other | | 0.06711 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 1163795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163795 -380.28486 -380.28486 48.894209 -50.841509 -234.63108 432.15521 -380.28486 0 1163800 -380.28531 -380.28531 -92.395798 -90.17455 63.62739 -250.64023 -380.28531 0 1163900 -380.28557 -380.28557 1.5735431 1.9394054 1.1916104 1.5896135 -380.28557 0 1164000 -380.28558 -380.28558 -0.18389834 -0.26512178 -0.068693578 -0.21787965 -380.28558 0 1164100 -380.28558 -380.28558 -0.00055052153 0.00014661602 -0.00086646447 -0.00093171614 -380.28558 0 1164200 -380.28558 -380.28558 9.4946706e-07 3.7950017e-06 -3.1349327e-05 3.0402727e-05 -380.28558 0 1164300 -380.28558 -380.28558 -7.4064187e-08 -3.909051e-08 -1.2799966e-07 -5.5102393e-08 -380.28558 0 1164338 -380.28558 -380.28558 -3.7654522e-09 -3.2941656e-09 7.2341819e-10 -8.7256092e-09 -380.28558 0 Loop time of 0.972251 on 1 procs for 543 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.28485798 -380.285575191 -380.285575191 Force two-norm initial, final = 0.439416 8.65162e-12 Force max component initial, final = 0.377454 7.61973e-12 Final line search alpha, max atom move = 1 7.61973e-12 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8284 | 0.8284 | 0.8284 | 0.0 | 85.20 Neigh | 0.056123 | 0.056123 | 0.056123 | 0.0 | 5.77 Comm | 0.023842 | 0.023842 | 0.023842 | 0.0 | 2.45 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.06 Other | | 0.06317 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 1164338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164338 -380.17029 -380.17029 27.074939 -192.69776 -178.62702 452.5496 -380.17029 0 1164400 -380.17116 -380.17116 3.5510543 2.4498971 -12.484558 20.687823 -380.17116 0 1164500 -380.1712 -380.1712 13.688132 18.98129 14.249862 7.833245 -380.1712 0 1164600 -380.1712 -380.1712 -4.0363477 -4.7766852 -5.2128978 -2.1194601 -380.1712 0 1164700 -380.1712 -380.1712 0.048529708 -0.18340328 0.27911559 0.049876816 -380.1712 0 1164800 -380.1712 -380.1712 0.071702282 0.074044684 0.071584665 0.069477498 -380.1712 0 1164900 -380.1712 -380.1712 0.0046908584 0.0028548068 0.0029958739 0.0082218943 -380.1712 0 1165000 -380.1712 -380.1712 0.00048881103 -0.00043913223 -0.00078549667 0.002691062 -380.1712 0 1165100 -380.1712 -380.1712 2.5514739e-08 1.444802e-07 1.6443307e-07 -2.3236906e-07 -380.1712 0 1165149 -380.1712 -380.1712 1.8083713e-09 5.7031222e-09 1.2884169e-09 -1.5664251e-09 -380.1712 0 Loop time of 1.48566 on 1 procs for 811 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.170294069 -380.171200494 -380.171200494 Force two-norm initial, final = 0.467229 2.49951e-11 Force max component initial, final = 0.395292 5.65924e-12 Final line search alpha, max atom move = 1 5.65924e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2485 | 1.2485 | 1.2485 | 0.0 | 84.03 Neigh | 0.10164 | 0.10164 | 0.10164 | 0.0 | 6.84 Comm | 0.037829 | 0.037829 | 0.037829 | 0.0 | 2.55 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00086117 | 0.00086117 | 0.00086117 | 0.0 | 0.06 Other | | 0.09667 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 Neighbor list builds = 144 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1165149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165149 -380.04178 -380.04178 0.72890058 -340.75654 -143.73157 486.67481 -380.04178 0 1165200 -380.04309 -380.04309 9.1785762 21.415523 9.3552893 -3.2350837 -380.04309 0 1165300 -380.04312 -380.04312 -0.35667517 -1.854849 3.5619486 -2.7771251 -380.04312 0 1165400 -380.04312 -380.04312 -0.51568922 -0.15050932 -1.2328616 -0.16369669 -380.04312 0 1165500 -380.04312 -380.04312 0.0054758086 0.056189825 -0.088383963 0.048621564 -380.04312 0 1165600 -380.04312 -380.04312 -0.010786741 -0.0027191162 -0.028723111 -0.00091799673 -380.04312 0 1165700 -380.04312 -380.04312 0.00010001485 0.00042616034 -0.00046504106 0.00033892529 -380.04312 0 1165800 -380.04312 -380.04312 1.0329653e-05 1.1345846e-05 1.0112443e-05 9.5306715e-06 -380.04312 0 1165900 -380.04312 -380.04312 -2.9190085e-07 -6.1027749e-07 -1.3446334e-07 -1.3096171e-07 -380.04312 0 1165998 -380.04312 -380.04312 3.6029968e-11 2.4114272e-09 -3.3060357e-09 1.0026984e-09 -380.04312 0 Loop time of 1.4582 on 1 procs for 849 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.04178417 -380.043122287 -380.043122287 Force two-norm initial, final = 0.547468 5.04919e-12 Force max component initial, final = 0.42512 2.88803e-12 Final line search alpha, max atom move = 1 2.88803e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2941 | 1.2941 | 1.2941 | 0.0 | 88.74 Neigh | 0.031717 | 0.031717 | 0.031717 | 0.0 | 2.18 Comm | 0.033632 | 0.033632 | 0.033632 | 0.0 | 2.31 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.00088263 | 0.00088263 | 0.00088263 | 0.0 | 0.06 Other | | 0.09772 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 1165998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165998 -379.90348 -379.90348 -16.085393 -454.35164 -114.26543 520.36089 -379.90348 0 1166000 -379.90366 -379.90366 -265.89496 -134.8049 -397.83751 -265.04247 -379.90366 0 1166100 -379.90541 -379.90541 -1.1048021 0.49152952 0.45879368 -4.2647294 -379.90541 0 1166200 -379.90542 -379.90542 -0.80875085 0.2856422 0.78722883 -3.4991236 -379.90542 0 1166300 -379.90542 -379.90542 -0.6874684 0.03231382 -0.86219996 -1.2325191 -379.90542 0 1166400 -379.90542 -379.90542 0.11139437 0.093539656 0.097171979 0.14347148 -379.90542 0 1166500 -379.90542 -379.90542 -0.0086463013 -0.00844118 -0.0079350834 -0.0095626403 -379.90542 0 1166600 -379.90542 -379.90542 -0.00045041836 -0.00082705536 -0.00032497729 -0.00019922241 -379.90542 0 1166700 -379.90542 -379.90542 1.9436746e-05 1.1081273e-05 1.4884985e-05 3.2343981e-05 -379.90542 0 1166789 -379.90542 -379.90542 5.124461e-09 7.1724557e-09 1.0630317e-09 7.1378957e-09 -379.90542 0 Loop time of 1.39734 on 1 procs for 791 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.903478948 -379.905416512 -379.905416512 Force two-norm initial, final = 0.629017 1.50399e-11 Force max component initial, final = 0.454567 6.26795e-12 Final line search alpha, max atom move = 1 6.26795e-12 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2307 | 1.2307 | 1.2307 | 0.0 | 88.08 Neigh | 0.039768 | 0.039768 | 0.039768 | 0.0 | 2.85 Comm | 0.032296 | 0.032296 | 0.032296 | 0.0 | 2.31 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 0.06 Other | | 0.09355 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 1166789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166789 -379.95527 -379.95527 5.782636 -10.672657 199.09422 -171.07366 -379.95527 0 1166800 -379.95543 -379.95543 76.026757 62.848862 46.618678 118.61273 -379.95543 0 1166900 -379.95547 -379.95547 1.637701 1.1446909 1.5863788 2.1820334 -379.95547 0 1167000 -379.95547 -379.95547 0.19421689 0.97614118 -0.22590747 -0.16758304 -379.95547 0 1167100 -379.95547 -379.95547 0.17212517 -0.023080068 0.75371647 -0.21426088 -379.95547 0 1167200 -379.95547 -379.95547 -0.014562808 -0.02011296 0.0016866945 -0.025262158 -379.95547 0 1167300 -379.95547 -379.95547 0.00040999056 -0.00083330012 -9.3810588e-05 0.0021570824 -379.95547 0 1167366 -379.95547 -379.95547 -8.3032232e-05 -0.00012440509 -0.00037769524 0.00025300363 -379.95547 0 Loop time of 0.986252 on 1 procs for 577 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.955270088 -379.95546885 -379.95546885 Force two-norm initial, final = 0.234183 9.04335e-07 Force max component initial, final = 0.173932 3.29919e-07 Final line search alpha, max atom move = 1 3.29919e-07 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87802 | 0.87802 | 0.87802 | 0.0 | 89.03 Neigh | 0.019692 | 0.019692 | 0.019692 | 0.0 | 2.00 Comm | 0.022504 | 0.022504 | 0.022504 | 0.0 | 2.28 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.01 Modify | 0.00061345 | 0.00061345 | 0.00061345 | 0.0 | 0.06 Other | | 0.0653 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 1167366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167366 -379.82019 -379.82019 16.866129 -440.11007 -23.210145 513.9186 -379.82019 0 1167400 -379.82218 -379.82218 76.913241 54.227205 129.34288 47.169634 -379.82218 0 1167500 -379.82224 -379.82224 0.48174667 -0.59359179 5.136591 -3.0977592 -379.82224 0 1167600 -379.82225 -379.82225 -0.9373975 -3.2467517 -3.3774201 3.8119793 -379.82225 0 1167700 -379.82225 -379.82225 -0.39654986 0.5581629 -0.26616162 -1.4816509 -379.82225 0 1167800 -379.82225 -379.82225 -0.024116754 -0.025127338 0.061195502 -0.10841843 -379.82225 0 1167900 -379.82225 -379.82225 0.0091095242 -0.012947927 0.010048102 0.030228398 -379.82225 0 1168000 -379.82225 -379.82225 0.026944682 0.017357645 0.039476812 0.023999588 -379.82225 0 1168100 -379.82225 -379.82225 -0.00090563 0.00023031371 -0.0015575769 -0.0013896268 -379.82225 0 1168133 -379.82225 -379.82225 0.0033144635 0.0035647527 0.0044398999 0.0019387377 -379.82225 0 Loop time of 1.36643 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 = -379.820188572 -379.822246226 -379.822246226 Force two-norm initial, final = 0.61101 5.27163e-06 Force max component initial, final = 0.448961 3.87867e-06 Final line search alpha, max atom move = 1 3.87867e-06 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.179 | 1.179 | 1.179 | 0.0 | 86.28 Neigh | 0.064322 | 0.064322 | 0.064322 | 0.0 | 4.71 Comm | 0.032689 | 0.032689 | 0.032689 | 0.0 | 2.39 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.01 Modify | 0.00082231 | 0.00082231 | 0.00082231 | 0.0 | 0.06 Other | | 0.08945 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 Neighbor list builds = 94 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1168133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168133 -379.68805 -379.68805 88.66192 -336.00344 48.232579 553.75662 -379.68805 0 1168200 -379.69063 -379.69063 4.0671776 2.3888562 4.2326073 5.5800693 -379.69063 0 1168300 -379.69066 -379.69066 -1.0830232 1.4095887 -2.4612393 -2.1974189 -379.69066 0 1168400 -379.69066 -379.69066 -0.30333574 0.081428399 -0.94345242 -0.047983189 -379.69066 0 1168500 -379.69066 -379.69066 -0.00018205703 -0.012201029 -0.0070685767 0.018723435 -379.69066 0 1168600 -379.69066 -379.69066 -0.0010688098 -0.018944204 0.015953599 -0.0002158248 -379.69066 0 1168700 -379.69066 -379.69066 -4.8016752e-05 -5.1490207e-05 -8.3074494e-05 -9.4855553e-06 -379.69066 0 1168800 -379.69066 -379.69066 5.6775205e-06 -4.3356791e-06 1.6618685e-05 4.7495555e-06 -379.69066 0 1168900 -379.69066 -379.69066 -3.2491614e-08 7.2394649e-08 -8.3508115e-08 -8.6361375e-08 -379.69066 0 1168954 -379.69066 -379.69066 6.7730176e-09 4.4100459e-09 4.7930968e-09 1.111591e-08 -379.69066 0 Loop time of 1.41992 on 1 procs for 821 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.688045857 -379.690657802 -379.690657802 Force two-norm initial, final = 0.592406 1.77244e-11 Force max component initial, final = 0.483806 9.71047e-12 Final line search alpha, max atom move = 1 9.71047e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2541 | 1.2541 | 1.2541 | 0.0 | 88.33 Neigh | 0.038183 | 0.038183 | 0.038183 | 0.0 | 2.69 Comm | 0.032557 | 0.032557 | 0.032557 | 0.0 | 2.29 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.00086951 | 0.00086951 | 0.00086951 | 0.0 | 0.06 Other | | 0.09398 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35875 ave 35875 max 35875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35875 Ave neighs/atom = 309.267 Neighbor list builds = 51 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1168954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168954 -379.56724 -379.56724 168.86106 -194.31837 117.08723 583.81431 -379.56724 0 1169000 -379.57013 -379.57013 0.41475925 11.314517 1.906504 -11.976743 -379.57013 0 1169100 -379.57022 -379.57022 1.2467302 1.7143876 0.78996596 1.2358372 -379.57022 0 1169200 -379.57022 -379.57022 -0.033482893 -0.025662804 -0.051619407 -0.023166467 -379.57022 0 1169300 -379.57022 -379.57022 -0.00039497387 -0.0041491171 0.0017037934 0.0012604022 -379.57022 0 1169400 -379.57022 -379.57022 3.8196683e-06 -3.2704908e-05 -7.5564529e-05 0.00011972844 -379.57022 0 1169500 -379.57022 -379.57022 1.1713923e-08 9.1188235e-08 1.1809099e-07 -1.7413746e-07 -379.57022 0 1169587 -379.57022 -379.57022 -5.3785325e-10 1.5164138e-09 -1.1733054e-09 -1.9566682e-09 -379.57022 0 Loop time of 1.09305 on 1 procs for 633 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.567243526 -379.570220807 -379.570220807 Force two-norm initial, final = 0.574427 3.74075e-12 Force max component initial, final = 0.510159 1.70973e-12 Final line search alpha, max atom move = 1 1.70973e-12 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95054 | 0.95054 | 0.95054 | 0.0 | 86.96 Neigh | 0.044401 | 0.044401 | 0.044401 | 0.0 | 4.06 Comm | 0.026074 | 0.026074 | 0.026074 | 0.0 | 2.39 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.06 Other | | 0.07125 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35871 ave 35871 max 35871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35871 Ave neighs/atom = 309.233 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 : 1169587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169587 -379.46622 -379.46622 220.94273 -97.643355 168.9935 591.47804 -379.46622 0 1169600 -379.46853 -379.46853 -63.982064 -46.878343 -91.858162 -53.209686 -379.46853 0 1169700 -379.46916 -379.46916 7.1388206 14.565266 13.565016 -6.7138204 -379.46916 0 1169800 -379.46917 -379.46917 1.2458443 -0.2630725 3.8903964 0.11020904 -379.46917 0 1169900 -379.46917 -379.46917 2.2996569 0.37153857 2.1408945 4.3865376 -379.46917 0 1170000 -379.46917 -379.46917 0.0044520248 -0.011408209 -0.024413519 0.049177802 -379.46917 0 1170100 -379.46917 -379.46917 -0.00077795238 -0.0010607663 -0.00096826498 -0.00030482586 -379.46917 0 1170141 -379.46917 -379.46917 0.0024066734 0.00055328438 0.0030073846 0.0036593512 -379.46917 0 Loop time of 0.992323 on 1 procs for 554 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.466222153 -379.46916733 -379.46916733 Force two-norm initial, final = 0.568104 4.18806e-06 Force max component initial, final = 0.517002 3.19861e-06 Final line search alpha, max atom move = 1 3.19861e-06 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85255 | 0.85255 | 0.85255 | 0.0 | 85.91 Neigh | 0.051111 | 0.051111 | 0.051111 | 0.0 | 5.15 Comm | 0.023807 | 0.023807 | 0.023807 | 0.0 | 2.40 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.06 Other | | 0.06415 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35887 ave 35887 max 35887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35887 Ave neighs/atom = 309.371 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1170141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170141 -379.38917 -379.38917 185.79928 -172.01784 192.4702 536.94547 -379.38917 0 1170200 -379.39132 -379.39132 -9.6763895 25.74708 -57.777061 3.0008132 -379.39132 0 1170300 -379.39137 -379.39137 -0.07655562 0.39770963 -0.79556595 0.16818945 -379.39137 0 1170400 -379.39137 -379.39137 0.0013361876 0.00020867022 0.00035751387 0.0034423786 -379.39137 0 1170499 -379.39137 -379.39137 2.3667232e-06 0.00012399641 -7.1550371e-05 -4.5345865e-05 -379.39137 0 Loop time of 0.637561 on 1 procs for 358 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.389174911 -379.391374291 -379.391374291 Force two-norm initial, final = 0.536438 2.21871e-07 Force max component initial, final = 0.469505 1.08476e-07 Final line search alpha, max atom move = 1 1.08476e-07 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5449 | 0.5449 | 0.5449 | 0.0 | 85.47 Neigh | 0.035402 | 0.035402 | 0.035402 | 0.0 | 5.55 Comm | 0.015591 | 0.015591 | 0.015591 | 0.0 | 2.45 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.01 Modify | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.06 Other | | 0.04123 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1170499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170499 -379.33444 -379.33444 96.328837 -316.06418 176.04216 429.00853 -379.33444 0 1170500 -379.33453 -379.33453 -154.27305 -205.10984 -94.422502 -163.28681 -379.33453 0 1170600 -379.33566 -379.33566 1.6416587 1.3367399 2.5667589 1.0214772 -379.33566 0 1170700 -379.33566 -379.33566 2.2049571 1.9806664 0.38293578 4.2512692 -379.33566 0 1170800 -379.33566 -379.33566 2.0119177 3.4155204 2.4542289 0.16600377 -379.33566 0 1170900 -379.33566 -379.33566 -0.71650143 0.94029906 -1.5483768 -1.5414265 -379.33566 0 1171000 -379.33566 -379.33566 0.077697677 0.033896095 0.30592319 -0.10672625 -379.33566 0 1171100 -379.33566 -379.33566 -0.00014846741 -0.00022139693 0.0002731117 -0.00049711702 -379.33566 0 1171200 -379.33566 -379.33566 -0.00028288937 0.00078283783 -0.00018276431 -0.0014487416 -379.33566 0 1171300 -379.33566 -379.33566 -2.8688978e-07 1.3926303e-07 -6.331166e-07 -3.6681576e-07 -379.33566 0 1171400 -379.33566 -379.33566 -2.6809598e-09 -1.8495932e-09 -1.0796737e-08 4.6034512e-09 -379.33566 0 1171472 -379.33566 -379.33566 -5.8585308e-09 -5.0620962e-09 -6.8901833e-09 -5.6233128e-09 -379.33566 0 Loop time of 1.67364 on 1 procs for 973 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.334443123 -379.335660214 -379.335660214 Force two-norm initial, final = 0.497714 9.05146e-12 Force max component initial, final = 0.37525 6.02734e-12 Final line search alpha, max atom move = 1 6.02734e-12 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4712 | 1.4712 | 1.4712 | 0.0 | 87.90 Neigh | 0.053381 | 0.053381 | 0.053381 | 0.0 | 3.19 Comm | 0.038607 | 0.038607 | 0.038607 | 0.0 | 2.31 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Modify | 0.0010116 | 0.0010116 | 0.0010116 | 0.0 | 0.06 Other | | 0.1093 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 308.983 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 : 1171472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171472 -379.30178 -379.30178 73.099743 -229.51997 114.852 333.96719 -379.30178 0 1171500 -379.30231 -379.30231 8.0095804 14.098795 0.51513739 9.4148083 -379.30231 0 1171600 -379.30238 -379.30238 -4.3712074 -2.2705506 -6.6284964 -4.2145752 -379.30238 0 1171700 -379.30238 -379.30238 6.5895945 6.7434873 4.1084358 8.9168605 -379.30238 0 1171800 -379.30239 -379.30239 3.664469 5.2076777 4.7223312 1.0633981 -379.30239 0 1171900 -379.3024 -379.3024 -0.0052958299 0.11096408 -0.23373843 0.10688687 -379.3024 0 1172000 -379.3024 -379.3024 -0.0027961397 -0.0045618722 0.0012196844 -0.0050462313 -379.3024 0 1172100 -379.3024 -379.3024 -0.00035162592 0.00052318455 -0.0070224579 0.0054443956 -379.3024 0 1172200 -379.3024 -379.3024 1.8433954e-08 8.3234474e-06 7.3239577e-06 -1.5592103e-05 -379.3024 0 1172300 -379.3024 -379.3024 -1.5855131e-08 -3.7079753e-08 1.0081032e-08 -2.0566673e-08 -379.3024 0 1172322 -379.3024 -379.3024 2.6396705e-08 4.14459e-08 4.9074327e-09 3.2836783e-08 -379.3024 0 Loop time of 1.52844 on 1 procs for 850 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.30178188 -379.302396485 -379.302396485 Force two-norm initial, final = 0.37188 5.72714e-11 Force max component initial, final = 0.292187 3.62737e-11 Final line search alpha, max atom move = 1 3.62737e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3559 | 1.3559 | 1.3559 | 0.0 | 88.71 Neigh | 0.03461 | 0.03461 | 0.03461 | 0.0 | 2.26 Comm | 0.034783 | 0.034783 | 0.034783 | 0.0 | 2.28 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.01 Modify | 0.00093603 | 0.00093603 | 0.00093603 | 0.0 | 0.06 Other | | 0.102 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 308.983 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1172322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172322 -379.2936 -379.2936 76.269222 -23.810129 34.493833 218.12396 -379.2936 0 1172400 -379.29379 -379.29379 -14.441916 -14.957336 -16.794133 -11.574278 -379.29379 0 1172500 -379.2938 -379.2938 -0.18288466 0.47105501 -2.4004785 1.3807695 -379.2938 0 1172600 -379.2938 -379.2938 -0.88845563 -0.48035497 -2.348234 0.16322209 -379.2938 0 1172700 -379.2938 -379.2938 -0.30927918 -1.4455085 0.17644635 0.34122464 -379.2938 0 1172800 -379.2938 -379.2938 0.024332552 0.043436731 -0.012829515 0.042390439 -379.2938 0 1172900 -379.2938 -379.2938 1.9714361e-06 -1.1972496e-05 -3.341608e-05 5.1302884e-05 -379.2938 0 1173000 -379.2938 -379.2938 -2.2592532e-06 -1.7713374e-06 -1.9050115e-06 -3.1014107e-06 -379.2938 0 1173046 -379.2938 -379.2938 -1.0353263e-07 -6.1013048e-07 4.2150851e-07 -1.2197591e-07 -379.2938 0 Loop time of 1.29659 on 1 procs for 724 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.293601909 -379.293802937 -379.293802937 Force two-norm initial, final = 0.195958 6.60655e-10 Force max component initial, final = 0.190872 5.33985e-10 Final line search alpha, max atom move = 1 5.33985e-10 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.134 | 1.134 | 1.134 | 0.0 | 87.46 Neigh | 0.047185 | 0.047185 | 0.047185 | 0.0 | 3.64 Comm | 0.030044 | 0.030044 | 0.030044 | 0.0 | 2.32 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.06 Other | | 0.08432 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 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 : 1173046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173046 -379.31018 -379.31018 55.598588 172.83939 -54.219365 48.175742 -379.31018 0 1173100 -379.31024 -379.31024 3.2990101 12.454666 4.7160972 -7.2737327 -379.31024 0 1173200 -379.31025 -379.31025 -1.2472948 -0.32268089 -1.2640906 -2.155113 -379.31025 0 1173300 -379.31025 -379.31025 -0.026813919 -0.021294703 -0.044000677 -0.015146377 -379.31025 0 1173400 -379.31025 -379.31025 -1.0284049e-05 0.00030627569 -0.00029098582 -4.6142014e-05 -379.31025 0 1173500 -379.31025 -379.31025 3.2475371e-06 2.8484161e-06 2.6118846e-06 4.2823105e-06 -379.31025 0 1173600 -379.31025 -379.31025 4.5658993e-08 7.0079538e-09 6.5449205e-08 6.4519822e-08 -379.31025 0 1173692 -379.31025 -379.31025 -9.4405318e-10 -6.2983936e-09 5.8054934e-11 3.4081791e-09 -379.31025 0 Loop time of 1.13204 on 1 procs for 646 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.310183666 -379.310246371 -379.310246371 Force two-norm initial, final = 0.165272 7.80702e-12 Force max component initial, final = 0.151264 5.51179e-12 Final line search alpha, max atom move = 1 5.51179e-12 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0166 | 1.0166 | 1.0166 | 0.0 | 89.80 Neigh | 0.014533 | 0.014533 | 0.014533 | 0.0 | 1.28 Comm | 0.025021 | 0.025021 | 0.025021 | 0.0 | 2.21 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.06 Other | | 0.07508 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 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 : 1173692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173692 -379.34953 -379.34953 -10.312775 280.43485 -134.43238 -176.94079 -379.34953 0 1173700 -379.34979 -379.34979 -3.4781408 -11.121634 -10.880103 11.567314 -379.34979 0 1173800 -379.34997 -379.34997 -4.6560875 7.5381146 -13.870041 -7.6363365 -379.34997 0 1173900 -379.34997 -379.34997 0.44929112 -0.4280914 1.0183765 0.75758827 -379.34997 0 1174000 -379.34997 -379.34997 0.0019976782 -0.0047070873 0.0046227029 0.006077419 -379.34997 0 1174100 -379.34997 -379.34997 0.0082109216 0.0084219042 0.0092887469 0.0069221138 -379.34997 0 1174200 -379.34997 -379.34997 9.3662513e-05 8.4422535e-05 9.515264e-05 0.00010141236 -379.34997 0 1174300 -379.34997 -379.34997 3.8781182e-07 1.9976004e-07 2.0202427e-07 7.6165115e-07 -379.34997 0 1174399 -379.34997 -379.34997 -3.4414426e-09 -3.2233676e-09 -3.9831888e-09 -3.1177716e-09 -379.34997 0 Loop time of 1.24786 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.349525608 -379.349974417 -379.349974417 Force two-norm initial, final = 0.317591 6.41244e-12 Force max component initial, final = 0.245436 3.48614e-12 Final line search alpha, max atom move = 1 3.48614e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1021 | 1.1021 | 1.1021 | 0.0 | 88.32 Neigh | 0.03385 | 0.03385 | 0.03385 | 0.0 | 2.71 Comm | 0.029271 | 0.029271 | 0.029271 | 0.0 | 2.35 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.06 Other | | 0.08168 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 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 : 1174399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174399 -379.41071 -379.41071 -130.7607 210.85798 -166.14899 -436.9911 -379.41071 0 1174400 -379.41078 -379.41078 143.80421 241.27584 98.803274 91.333507 -379.41078 0 1174500 -379.41233 -379.41233 -9.4736206 -5.1562116 1.2838218 -24.548472 -379.41233 0 1174600 -379.41237 -379.41237 -11.11978 -0.15041716 0.29431952 -33.503241 -379.41237 0 1174700 -379.41238 -379.41238 -1.3650564 7.6151388 7.6351722 -19.34548 -379.41238 0 1174800 -379.41239 -379.41239 -0.39239855 -1.0415573 -0.085589704 -0.050048671 -379.41239 0 1174900 -379.41239 -379.41239 0.0034476672 0.004562553 -0.027224531 0.03300498 -379.41239 0 1175000 -379.41239 -379.41239 -0.00076839447 -0.00069089283 -0.0032087721 0.0015944815 -379.41239 0 1175100 -379.41239 -379.41239 -0.00018698976 0.0010902753 -0.00026428611 -0.0013869585 -379.41239 0 1175200 -379.41239 -379.41239 1.6001559e-07 5.3386255e-06 -1.4376075e-06 -3.4209713e-06 -379.41239 0 1175300 -379.41239 -379.41239 1.2064701e-09 6.5660307e-09 -1.9308132e-08 1.6361512e-08 -379.41239 0 1175305 -379.41239 -379.41239 -2.1386187e-08 1.3039928e-08 -3.9928747e-08 -3.7269743e-08 -379.41239 0 Loop time of 1.86506 on 1 procs for 906 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.410714888 -379.412388809 -379.412388809 Force two-norm initial, final = 0.459869 4.92411e-11 Force max component initial, final = 0.382413 3.49352e-11 Final line search alpha, max atom move = 1 3.49352e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4307 | 1.4307 | 1.4307 | 0.0 | 76.71 Neigh | 0.27421 | 0.27421 | 0.27421 | 0.0 | 14.70 Comm | 0.051439 | 0.051439 | 0.051439 | 0.0 | 2.76 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.00097799 | 0.00097799 | 0.00097799 | 0.0 | 0.05 Other | | 0.1075 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 Neighbor list builds = 394 Dangerous builds = 340 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1175305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175305 -379.49777 -379.49777 -277.46951 11.53636 -159.19563 -684.74927 -379.49777 0 1175400 -379.50125 -379.50125 -19.570213 4.6544629 -10.260561 -53.104542 -379.50125 0 1175500 -379.50137 -379.50137 -17.705552 -1.9359588 -5.1019566 -46.07874 -379.50137 0 1175600 -379.5014 -379.5014 -7.6765237 -2.5058801 -2.9602831 -17.563408 -379.5014 0 1175700 -379.50141 -379.50141 3.4828791 3.9819767 1.3489437 5.1177168 -379.50141 0 1175800 -379.50141 -379.50141 0.49833577 0.5203169 0.33570513 0.6389853 -379.50141 0 1175900 -379.50141 -379.50141 -0.05718594 -0.17959765 -0.053176943 0.061216776 -379.50141 0 1176000 -379.50141 -379.50141 -0.052013345 -0.079596803 -0.028821906 -0.047621327 -379.50141 0 1176100 -379.50141 -379.50141 0.00077129977 0.00098010874 0.00012912718 0.0012046634 -379.50141 0 1176200 -379.50141 -379.50141 7.1427764e-06 -1.0170904e-06 3.6671723e-05 -1.4226304e-05 -379.50141 0 1176300 -379.50141 -379.50141 2.7298778e-06 1.1806592e-05 -2.354665e-06 -1.2622936e-06 -379.50141 0 1176400 -379.50141 -379.50141 4.5142509e-07 4.2664944e-07 4.3065637e-07 4.9696947e-07 -379.50141 0 1176468 -379.50141 -379.50141 -3.8424998e-09 -4.3607246e-09 -2.3898601e-09 -4.7769145e-09 -379.50141 0 Loop time of 2.42534 on 1 procs for 1163 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.497770453 -379.501414929 -379.501414929 Force two-norm initial, final = 0.633952 9.85744e-12 Force max component initial, final = 0.59905 4.17906e-12 Final line search alpha, max atom move = 1 4.17906e-12 Iterations, force evaluations = 1163 2326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8376 | 1.8376 | 1.8376 | 0.0 | 75.77 Neigh | 0.38031 | 0.38031 | 0.38031 | 0.0 | 15.68 Comm | 0.067655 | 0.067655 | 0.067655 | 0.0 | 2.79 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.01 Modify | 0.0012839 | 0.0012839 | 0.0012839 | 0.0 | 0.05 Other | | 0.1382 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 537 Dangerous builds = 483 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1176468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176468 -379.61395 -379.61395 -293.65527 26.93091 -124.68921 -783.2075 -379.61395 0 1176500 -379.61799 -379.61799 -15.828983 1.4813919 -31.530963 -17.437377 -379.61799 0 1176600 -379.6184 -379.6184 13.235206 3.767758 25.823217 10.114643 -379.6184 0 1176700 -379.6184 -379.6184 -6.1611815 -4.1561471 -6.1905042 -8.1368933 -379.6184 0 1176800 -379.6184 -379.6184 0.021650916 -0.00038440954 0.02065927 0.044677888 -379.6184 0 1176900 -379.6184 -379.6184 -0.0029269196 -0.0022185782 -0.0034348858 -0.0031272947 -379.6184 0 1177000 -379.6184 -379.6184 -0.00026563835 -0.00014983217 -0.00035247428 -0.00029460859 -379.6184 0 1177100 -379.6184 -379.6184 -4.1029127e-05 -6.8574185e-05 -3.262386e-05 -2.1889338e-05 -379.6184 0 1177200 -379.6184 -379.6184 -3.4438936e-07 -4.0242494e-07 -6.523411e-09 -6.2421971e-07 -379.6184 0 1177272 -379.6184 -379.6184 8.0189415e-09 2.1341408e-08 1.1446234e-09 1.5707935e-09 -379.6184 0 Loop time of 1.46131 on 1 procs for 804 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.613953601 -379.618403256 -379.618403256 Force two-norm initial, final = 0.717455 2.13368e-11 Force max component initial, final = 0.684857 1.86513e-11 Final line search alpha, max atom move = 1 1.86513e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2678 | 1.2678 | 1.2678 | 0.0 | 86.76 Neigh | 0.064637 | 0.064637 | 0.064637 | 0.0 | 4.42 Comm | 0.033806 | 0.033806 | 0.033806 | 0.0 | 2.31 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.05 Other | | 0.09413 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35875 ave 35875 max 35875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35875 Ave neighs/atom = 309.267 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1177272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177272 -379.75263 -379.75263 -201.15719 206.93695 -67.240215 -743.16832 -379.75263 0 1177300 -379.75619 -379.75619 80.421591 160.71136 76.243227 4.3101854 -379.75619 0 1177400 -379.75646 -379.75646 26.083289 19.574896 38.43775 20.237222 -379.75646 0 1177500 -379.75647 -379.75647 -0.066427205 0.78878896 0.52550466 -1.5135752 -379.75647 0 1177600 -379.75647 -379.75647 -0.16367796 -0.16149869 -0.088191866 -0.24134332 -379.75647 0 1177700 -379.75647 -379.75647 0.00021017754 -0.0039942368 0.0071107987 -0.0024860293 -379.75647 0 1177800 -379.75647 -379.75647 5.1794295e-05 6.0010046e-05 6.402161e-05 3.1351228e-05 -379.75647 0 1177900 -379.75647 -379.75647 5.119305e-07 -3.5025517e-07 -2.4338922e-06 4.3199388e-06 -379.75647 0 1177946 -379.75647 -379.75647 1.8507061e-09 -2.7031148e-08 5.1802295e-08 -1.9219029e-08 -379.75647 0 Loop time of 1.24795 on 1 procs for 674 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.752628677 -379.7564706 -379.7564706 Force two-norm initial, final = 0.701722 8.84758e-11 Force max component initial, final = 0.649546 4.52661e-11 Final line search alpha, max atom move = 1 4.52661e-11 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0675 | 1.0675 | 1.0675 | 0.0 | 85.54 Neigh | 0.071569 | 0.071569 | 0.071569 | 0.0 | 5.73 Comm | 0.029751 | 0.029751 | 0.029751 | 0.0 | 2.38 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.00072742 | 0.00072742 | 0.00072742 | 0.0 | 0.06 Other | | 0.07825 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 Neighbor list builds = 95 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1177946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177946 -379.90109 -379.90109 -75.649814 403.11179 3.5511577 -633.61239 -379.90109 0 1178000 -379.90378 -379.90378 15.928844 -3.8934236 35.181064 16.498892 -379.90378 0 1178100 -379.90386 -379.90386 -2.466151 -1.6953936 -3.1121081 -2.5909513 -379.90386 0 1178200 -379.90386 -379.90386 -0.031574541 -0.45606087 -0.16509297 0.52643022 -379.90386 0 1178278 -379.90386 -379.90386 -0.062248024 -0.12827628 -0.036501262 -0.02196653 -379.90386 0 Loop time of 0.608651 on 1 procs for 332 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.901087279 -379.903857008 -379.903857008 Force two-norm initial, final = 0.677724 0.000130604 Force max component initial, final = 0.553621 0.00011203 Final line search alpha, max atom move = 1 0.00011203 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51852 | 0.51852 | 0.51852 | 0.0 | 85.19 Neigh | 0.037143 | 0.037143 | 0.037143 | 0.0 | 6.10 Comm | 0.014565 | 0.014565 | 0.014565 | 0.0 | 2.39 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.01 Modify | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.07 Other | | 0.03794 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 1178278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178278 -380.04674 -380.04674 18.146643 505.29707 67.901273 -518.75841 -380.04674 0 1178300 -380.0484 -380.0484 7.3880324 23.576957 14.204718 -15.617578 -380.0484 0 1178400 -380.04855 -380.04855 10.35248 9.7667305 7.4489155 13.841795 -380.04855 0 1178500 -380.04855 -380.04855 -2.4332514 -2.1795843 -0.64603316 -4.4741366 -380.04855 0 1178600 -380.04855 -380.04855 0.0038823111 0.035867604 0.0060077381 -0.030228409 -380.04855 0 1178700 -380.04855 -380.04855 8.0117754e-05 0.00099992577 -0.0010931572 0.00033358469 -380.04855 0 1178800 -380.04855 -380.04855 7.5366423e-05 6.6182073e-05 8.1595291e-05 7.8321906e-05 -380.04855 0 1178900 -380.04855 -380.04855 -5.7989972e-06 -7.1281233e-06 -7.4964607e-06 -2.7724076e-06 -380.04855 0 1179000 -380.04855 -380.04855 1.5965694e-09 2.7542595e-09 -5.3477135e-09 7.3831624e-09 -380.04855 0 1179092 -380.04855 -380.04855 1.119087e-10 -1.4084992e-09 -1.3367854e-09 3.0810107e-09 -380.04855 0 Loop time of 1.45871 on 1 procs for 814 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.046735479 -380.048549985 -380.048549985 Force two-norm initial, final = 0.651373 3.95981e-12 Force max component initial, final = 0.453201 2.69239e-12 Final line search alpha, max atom move = 1 2.69239e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2852 | 1.2852 | 1.2852 | 0.0 | 88.11 Neigh | 0.045454 | 0.045454 | 0.045454 | 0.0 | 3.12 Comm | 0.033285 | 0.033285 | 0.033285 | 0.0 | 2.28 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00084066 | 0.00084066 | 0.00084066 | 0.0 | 0.06 Other | | 0.09375 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 1179092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179092 -380.18088 -380.18088 23.467169 427.52076 99.638606 -456.75786 -380.18088 0 1179100 -380.18176 -380.18176 -12.102866 5.9671422 11.105996 -53.381737 -380.18176 0 1179200 -380.18206 -380.18206 -7.9202146 -12.801145 -4.0908536 -6.868645 -380.18206 0 1179300 -380.18206 -380.18206 -0.27299123 -1.0653098 2.5937196 -2.3473835 -380.18206 0 1179400 -380.18206 -380.18206 -0.59287673 -0.86873315 -1.1932617 0.28336469 -380.18206 0 1179500 -380.18206 -380.18206 -0.0022581527 0.08038015 0.056677539 -0.14383215 -380.18206 0 1179600 -380.18206 -380.18206 3.8081762e-05 0.00072207008 0.001235994 -0.0018438188 -380.18206 0 1179686 -380.18206 -380.18206 0.00013439105 0.00016094432 9.8461731e-05 0.00014376709 -380.18206 0 Loop time of 1.10521 on 1 procs for 594 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.180878153 -380.18206112 -380.18206112 Force two-norm initial, final = 0.565289 2.24541e-07 Force max component initial, final = 0.399023 1.40557e-07 Final line search alpha, max atom move = 1 1.40557e-07 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94885 | 0.94885 | 0.94885 | 0.0 | 85.85 Neigh | 0.059073 | 0.059073 | 0.059073 | 0.0 | 5.34 Comm | 0.026464 | 0.026464 | 0.026464 | 0.0 | 2.39 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Modify | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 0.06 Other | | 0.07001 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 1179686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179686 -380.2992 -380.2992 -16.416181 277.76792 133.34958 -460.36604 -380.2992 0 1179700 -380.29991 -380.29991 4.8164743 26.60044 -43.160943 31.009926 -380.29991 0 1179800 -380.30008 -380.30008 4.9251413 -6.8830385 7.0287099 14.629753 -380.30008 0 1179900 -380.30009 -380.30009 0.13998052 -0.064475715 0.704955 -0.22053772 -380.30009 0 1180000 -380.30009 -380.30009 -0.0022690411 -0.020918951 -0.017399631 0.031511458 -380.30009 0 1180100 -380.30009 -380.30009 -0.0017695082 -0.0034899842 0.0039484506 -0.005766991 -380.30009 0 1180200 -380.30009 -380.30009 -0.00051678789 -0.00054977726 0.00072690478 -0.0017274912 -380.30009 0 1180300 -380.30009 -380.30009 -1.5338714e-07 5.4129143e-07 2.5688401e-06 -3.570293e-06 -380.30009 0 1180400 -380.30009 -380.30009 -9.7378203e-08 6.8434018e-08 -1.3100134e-07 -2.2956729e-07 -380.30009 0 1180500 -380.30009 -380.30009 -3.127963e-09 1.1487542e-08 5.2744252e-10 -2.1398874e-08 -380.30009 0 1180510 -380.30009 -380.30009 2.3479957e-09 4.7459472e-09 1.2659216e-09 1.0321182e-09 -380.30009 0 Loop time of 1.49245 on 1 procs for 824 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.299200745 -380.300090555 -380.300090555 Force two-norm initial, final = 0.492531 5.12126e-12 Force max component initial, final = 0.40217 4.14499e-12 Final line search alpha, max atom move = 1 4.14499e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3064 | 1.3064 | 1.3064 | 0.0 | 87.54 Neigh | 0.054783 | 0.054783 | 0.054783 | 0.0 | 3.67 Comm | 0.034583 | 0.034583 | 0.034583 | 0.0 | 2.32 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.00087428 | 0.00087428 | 0.00087428 | 0.0 | 0.06 Other | | 0.09558 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1180510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180510 -380.39921 -380.39921 -48.888258 140.07378 190.26997 -477.00853 -380.39921 0 1180600 -380.39998 -380.39998 -9.791635 -26.577276 -13.777316 10.979686 -380.39998 0 1180700 -380.40001 -380.40001 0.7937404 -4.8731963 3.6663989 3.5880186 -380.40001 0 1180800 -380.40001 -380.40001 0.048674976 -0.011043726 -0.040776891 0.19784555 -380.40001 0 1180900 -380.40001 -380.40001 0.009102691 -0.00081306948 0.028484759 -0.000363617 -380.40001 0 1181000 -380.40001 -380.40001 0.0092521369 -0.0023173623 0.0050276634 0.02504611 -380.40001 0 1181058 -380.40001 -380.40001 0.0019999748 0.0086849365 0.0098767909 -0.012561803 -380.40001 0 Loop time of 1.11067 on 1 procs for 548 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.39920943 -380.400011658 -380.400011658 Force two-norm initial, final = 0.471618 3.01941e-05 Force max component initial, final = 0.416694 1.0976e-05 Final line search alpha, max atom move = 1 1.0976e-05 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8813 | 0.8813 | 0.8813 | 0.0 | 79.35 Neigh | 0.1342 | 0.1342 | 0.1342 | 0.0 | 12.08 Comm | 0.02938 | 0.02938 | 0.02938 | 0.0 | 2.65 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.05 Other | | 0.06507 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 Neighbor list builds = 183 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1181058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181058 -380.47876 -380.47876 -61.3759 3.3361736 254.79461 -442.25849 -380.47876 0 1181100 -380.4794 -380.4794 10.308228 7.6673946 13.238906 10.018382 -380.4794 0 1181200 -380.47945 -380.47945 0.073755392 0.22471404 1.2217151 -1.2251629 -380.47945 0 1181300 -380.47945 -380.47945 -0.08711355 -0.084890846 0.14223384 -0.31868365 -380.47945 0 1181400 -380.47945 -380.47945 -0.025720007 0.017407677 -0.040487722 -0.054079975 -380.47945 0 1181500 -380.47945 -380.47945 -3.2441886e-05 -0.00025065566 -0.00033854342 0.00049187343 -380.47945 0 1181600 -380.47945 -380.47945 -4.4051265e-07 3.0519293e-08 -7.6241553e-07 -5.8964172e-07 -380.47945 0 1181700 -380.47945 -380.47945 6.7682695e-10 -5.9635472e-09 2.223916e-08 -1.4245132e-08 -380.47945 0 1181702 -380.47945 -380.47945 2.3738732e-09 2.2030688e-09 2.2408569e-09 2.6776938e-09 -380.47945 0 Loop time of 1.14414 on 1 procs for 644 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.478758047 -380.479450191 -380.479450191 Force two-norm initial, final = 0.45126 4.57786e-12 Force max component initial, final = 0.386316 2.33947e-12 Final line search alpha, max atom move = 1 2.33947e-12 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0151 | 1.0151 | 1.0151 | 0.0 | 88.72 Neigh | 0.028728 | 0.028728 | 0.028728 | 0.0 | 2.51 Comm | 0.025799 | 0.025799 | 0.025799 | 0.0 | 2.25 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.06 Other | | 0.07372 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35994 ave 35994 max 35994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35994 Ave neighs/atom = 310.293 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 : 1181702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181702 -380.53563 -380.53563 -57.969834 -125.76931 310.16674 -358.30693 -380.53563 0 1181800 -380.53612 -380.53612 0.9702515 0.56467009 2.157413 0.18867139 -380.53612 0 1181900 -380.53612 -380.53612 -0.23784974 -1.0824398 -0.95542935 1.3243199 -380.53612 0 1182000 -380.53612 -380.53612 -0.49716988 -0.22949095 -0.61826235 -0.64375632 -380.53612 0 1182100 -380.53612 -380.53612 -0.19333285 0.079632966 -0.29426212 -0.36536939 -380.53612 0 1182200 -380.53612 -380.53612 -0.0011057613 -0.0036573056 -0.00099600836 0.0013360302 -380.53612 0 1182300 -380.53612 -380.53612 -0.00013073903 -0.0013045725 0.00040583632 0.00050651913 -380.53612 0 1182400 -380.53612 -380.53612 -1.0177097e-05 -2.7831585e-05 -7.9984037e-06 5.2986977e-06 -380.53612 0 1182500 -380.53612 -380.53612 -4.1326206e-10 1.3817555e-08 -1.824787e-08 3.190529e-09 -380.53612 0 1182600 -380.53612 -380.53612 4.1664082e-09 1.3554848e-08 1.9466649e-09 -3.0022878e-09 -380.53612 0 1182602 -380.53612 -380.53612 9.6319336e-10 9.9584532e-10 2.7115157e-09 -8.17781e-10 -380.53612 0 Loop time of 1.60418 on 1 procs for 900 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.535625821 -380.536124337 -380.536124337 Force two-norm initial, final = 0.432208 4.06197e-12 Force max component initial, final = 0.312963 2.36767e-12 Final line search alpha, max atom move = 1 2.36767e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4293 | 1.4293 | 1.4293 | 0.0 | 89.10 Neigh | 0.033468 | 0.033468 | 0.033468 | 0.0 | 2.09 Comm | 0.035882 | 0.035882 | 0.035882 | 0.0 | 2.24 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.00096393 | 0.00096393 | 0.00096393 | 0.0 | 0.06 Other | | 0.1044 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36018 ave 36018 max 36018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36018 Ave neighs/atom = 310.5 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 : 1182602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182602 -380.56827 -380.56827 -58.435811 -261.89428 331.2039 -244.61705 -380.56827 0 1182700 -380.56857 -380.56857 -3.1046035 -3.0996764 -4.4201262 -1.794008 -380.56857 0 1182800 -380.56857 -380.56857 -0.39080579 -1.8991718 2.0307027 -1.3039482 -380.56857 0 1182900 -380.56857 -380.56857 0.026673182 0.49751246 1.8601126 -2.2776056 -380.56857 0 1183000 -380.56857 -380.56857 0.35018674 0.6886449 -0.1609131 0.52282842 -380.56857 0 1183100 -380.56857 -380.56857 0.0056946547 0.0027679901 0.010657943 0.0036580312 -380.56857 0 1183200 -380.56857 -380.56857 0.013343355 0.0014770515 0.023591405 0.014961609 -380.56857 0 1183300 -380.56857 -380.56857 0.00050645394 0.00024661202 0.00085912025 0.00041362954 -380.56857 0 1183400 -380.56857 -380.56857 2.2329908e-06 -7.9120639e-06 1.1889102e-05 2.7219345e-06 -380.56857 0 1183500 -380.56857 -380.56857 9.8196967e-09 -3.5986768e-09 1.3094051e-08 1.9963716e-08 -380.56857 0 1183552 -380.56857 -380.56857 -2.8102739e-09 -2.7829828e-09 -6.7967131e-09 1.1488742e-09 -380.56857 0 Loop time of 1.71789 on 1 procs for 950 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.568269842 -380.568570825 -380.568570825 Force two-norm initial, final = 0.428563 7.06617e-12 Force max component initial, final = 0.289272 5.9343e-12 Final line search alpha, max atom move = 1 5.9343e-12 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5223 | 1.5223 | 1.5223 | 0.0 | 88.62 Neigh | 0.042753 | 0.042753 | 0.042753 | 0.0 | 2.49 Comm | 0.038813 | 0.038813 | 0.038813 | 0.0 | 2.26 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Modify | 0.0010066 | 0.0010066 | 0.0010066 | 0.0 | 0.06 Other | | 0.1128 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36042 ave 36042 max 36042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36042 Ave neighs/atom = 310.707 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 : 1183552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183552 -380.5765 -380.5765 -81.206278 -397.75428 289.77381 -135.63836 -380.5765 0 1183600 -380.57669 -380.57669 -9.0668338 -24.976517 -3.9189611 1.6949766 -380.57669 0 1183700 -380.57669 -380.57669 0.48328297 0.10152899 1.5213428 -0.17302293 -380.57669 0 1183800 -380.57669 -380.57669 0.32932695 -0.30260247 0.098031104 1.1925522 -380.57669 0 1183900 -380.57669 -380.57669 0.014380412 0.013888163 0.019252784 0.010000289 -380.57669 0 1184000 -380.57669 -380.57669 -0.00024791061 -0.00014616994 -0.00034138578 -0.0002561761 -380.57669 0 1184100 -380.57669 -380.57669 -2.0448557e-07 -1.1797478e-06 5.1230517e-07 5.3985952e-08 -380.57669 0 1184154 -380.57669 -380.57669 -3.5655135e-08 -3.5487311e-08 -4.2820133e-08 -2.8657962e-08 -380.57669 0 Loop time of 1.07965 on 1 procs for 602 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.5765045 -380.576693785 -380.576693785 Force two-norm initial, final = 0.447263 6.60019e-11 Force max component initial, final = 0.347378 3.73847e-11 Final line search alpha, max atom move = 1 3.73847e-11 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96894 | 0.96894 | 0.96894 | 0.0 | 89.75 Neigh | 0.013571 | 0.013571 | 0.013571 | 0.0 | 1.26 Comm | 0.024088 | 0.024088 | 0.024088 | 0.0 | 2.23 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00065231 | 0.00065231 | 0.00065231 | 0.0 | 0.06 Other | | 0.07225 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36046 ave 36046 max 36046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36046 Ave neighs/atom = 310.741 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 : 1184154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184154 -380.56148 -380.56148 -91.681299 -473.27117 229.74409 -31.516812 -380.56148 0 1184200 -380.56161 -380.56161 5.2733069 15.489718 1.8296272 -1.4994245 -380.56161 0 1184300 -380.56162 -380.56162 1.6490906 1.9269634 2.3553535 0.6649548 -380.56162 0 1184400 -380.56162 -380.56162 0.096981768 0.3337216 -0.21517804 0.17240175 -380.56162 0 1184500 -380.56162 -380.56162 0.0032868356 -0.0013988734 0.014947424 -0.003688044 -380.56162 0 1184600 -380.56162 -380.56162 1.2574009e-05 2.7557256e-05 1.5398427e-05 -5.2336566e-06 -380.56162 0 1184700 -380.56162 -380.56162 1.9687647e-07 -1.5779209e-07 -8.2010182e-08 8.3043168e-07 -380.56162 0 1184800 -380.56162 -380.56162 -2.8145513e-08 -5.8050029e-08 -2.1681074e-08 -4.7054352e-09 -380.56162 0 1184867 -380.56162 -380.56162 -1.0409092e-09 5.4293123e-10 -1.4841771e-09 -2.1814818e-09 -380.56162 0 Loop time of 1.25018 on 1 procs for 713 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.561480846 -380.561616378 -380.561616378 Force two-norm initial, final = 0.461173 2.94065e-12 Force max component initial, final = 0.413304 1.90492e-12 Final line search alpha, max atom move = 1 1.90492e-12 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1303 | 1.1303 | 1.1303 | 0.0 | 90.41 Neigh | 0.0092478 | 0.0092478 | 0.0092478 | 0.0 | 0.74 Comm | 0.027232 | 0.027232 | 0.027232 | 0.0 | 2.18 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 0.06 Other | | 0.08248 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36022 ave 36022 max 36022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36022 Ave neighs/atom = 310.534 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 : 1184867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184867 -380.52449 -380.52449 -40.795522 -432.85595 208.20811 102.26128 -380.52449 0 1184900 -380.52459 -380.52459 -2.3445823 -1.0112038 -3.4409 -2.5816431 -380.52459 0 1185000 -380.52459 -380.52459 0.28248394 0.24037068 0.29138628 0.31569485 -380.52459 0 1185100 -380.52459 -380.52459 0.057805194 0.10789935 -0.0069245521 0.072440784 -380.52459 0 1185200 -380.52459 -380.52459 0.0047278855 0.0099165319 -0.0013734631 0.0056405878 -380.52459 0 1185300 -380.52459 -380.52459 1.7423441e-06 1.1868754e-05 1.9533696e-05 -2.6175417e-05 -380.52459 0 1185400 -380.52459 -380.52459 -4.2300275e-08 -9.0766502e-09 -4.6220132e-08 -7.1604041e-08 -380.52459 0 1185435 -380.52459 -380.52459 2.4186893e-09 5.8232875e-09 3.0924718e-09 -1.6596915e-09 -380.52459 0 Loop time of 0.998923 on 1 procs for 568 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.524485834 -380.524593499 -380.524593499 Force two-norm initial, final = 0.429219 1.31457e-11 Force max component initial, final = 0.377985 5.08648e-12 Final line search alpha, max atom move = 1 5.08648e-12 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9034 | 0.9034 | 0.9034 | 0.0 | 90.44 Neigh | 0.0061176 | 0.0061176 | 0.0061176 | 0.0 | 0.61 Comm | 0.021879 | 0.021879 | 0.021879 | 0.0 | 2.19 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.06 Other | | 0.06679 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36022 ave 36022 max 36022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36022 Ave neighs/atom = 310.534 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 : 1185435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185435 -380.46778 -380.46778 52.881962 -326.47698 206.07762 279.04525 -380.46778 0 1185500 -380.468 -380.468 2.4898102 2.0371881 29.177163 -23.744921 -380.468 0 1185600 -380.468 -380.468 -1.1053509 -0.88707203 -0.33242344 -2.0965573 -380.468 0 1185700 -380.468 -380.468 -0.00033796251 0.0049292364 -0.015494004 0.0095508805 -380.468 0 1185800 -380.468 -380.468 -6.2850055e-06 0.0023372621 -0.0024629928 0.00010687567 -380.468 0 1185845 -380.468 -380.468 -1.5061495e-06 3.7012052e-05 4.4130632e-05 -8.5661132e-05 -380.468 0 Loop time of 0.7462 on 1 procs for 410 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 = -380.467776846 -380.468002648 -380.468002648 Force two-norm initial, final = 0.417525 9.56998e-08 Force max component initial, final = 0.285083 7.47922e-08 Final line search alpha, max atom move = 1 7.47922e-08 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65574 | 0.65574 | 0.65574 | 0.0 | 87.88 Neigh | 0.024262 | 0.024262 | 0.024262 | 0.0 | 3.25 Comm | 0.016968 | 0.016968 | 0.016968 | 0.0 | 2.27 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.06 Other | | 0.0487 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35998 ave 35998 max 35998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35998 Ave neighs/atom = 310.328 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 : 1185845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185845 -380.39669 -380.39669 138.28559 -255.0836 195.83948 474.10088 -380.39669 0 1185900 -380.39736 -380.39736 7.6778843 8.8242375 0.14929939 14.060116 -380.39736 0 1186000 -380.39738 -380.39738 -2.1623008 -1.979873 -0.66564692 -3.8413826 -380.39738 0 1186100 -380.39738 -380.39738 -0.031677838 0.065591474 0.31825033 -0.47887532 -380.39738 0 1186200 -380.39738 -380.39738 0.033856676 0.061188318 0.0089566779 0.031425032 -380.39738 0 1186300 -380.39738 -380.39738 -0.0001701136 -0.0024142309 -0.0013395979 0.0032434879 -380.39738 0 1186400 -380.39738 -380.39738 -3.8345562e-07 1.2746565e-06 -8.7969781e-08 -2.3370535e-06 -380.39738 0 1186500 -380.39738 -380.39738 1.7489726e-08 1.7489127e-08 2.0014483e-08 1.4965567e-08 -380.39738 0 1186567 -380.39738 -380.39738 -3.9016341e-10 -5.8234606e-10 -8.8356807e-10 2.954239e-10 -380.39738 0 Loop time of 1.36624 on 1 procs for 722 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.396694934 -380.397377191 -380.397377191 Force two-norm initial, final = 0.506664 1.36944e-12 Force max component initial, final = 0.414002 7.71557e-13 Final line search alpha, max atom move = 1 7.71557e-13 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1752 | 1.1752 | 1.1752 | 0.0 | 86.01 Neigh | 0.070152 | 0.070152 | 0.070152 | 0.0 | 5.13 Comm | 0.032031 | 0.032031 | 0.032031 | 0.0 | 2.34 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00080347 | 0.00080347 | 0.00080347 | 0.0 | 0.06 Other | | 0.08792 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35978 ave 35978 max 35978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35978 Ave neighs/atom = 310.155 Neighbor list builds = 86 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1186567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186567 -380.31977 -380.31977 182.99447 -226.80413 176.54853 599.23899 -380.31977 0 1186600 -380.32091 -380.32091 -34.411027 27.639187 -50.594697 -80.277573 -380.32091 0 1186700 -380.32101 -380.32101 -4.6295409 -1.7057884 -6.4835569 -5.6992774 -380.32101 0 1186800 -380.32101 -380.32101 -0.029904781 -0.23498619 0.044616284 0.10065556 -380.32101 0 1186900 -380.32101 -380.32101 0.024797934 0.040155739 0.01843055 0.015807512 -380.32101 0 1187000 -380.32101 -380.32101 4.5448583e-05 0.00020996993 -0.0010127759 0.00093915168 -380.32101 0 1187100 -380.32101 -380.32101 3.0706531e-07 6.2099718e-07 -5.8520945e-07 8.8540822e-07 -380.32101 0 1187146 -380.32101 -380.32101 1.4603325e-07 3.8795413e-08 -4.0034669e-08 4.3933902e-07 -380.32101 0 Loop time of 1.03464 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 = -380.319768811 -380.321007526 -380.321007526 Force two-norm initial, final = 0.591564 4.15737e-10 Force max component initial, final = 0.523322 3.83625e-10 Final line search alpha, max atom move = 1 3.83625e-10 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90127 | 0.90127 | 0.90127 | 0.0 | 87.11 Neigh | 0.042757 | 0.042757 | 0.042757 | 0.0 | 4.13 Comm | 0.023991 | 0.023991 | 0.023991 | 0.0 | 2.32 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 0.06 Other | | 0.06589 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35994 ave 35994 max 35994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35994 Ave neighs/atom = 310.293 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 : 1187146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187146 -380.24685 -380.24685 186.16584 -202.62663 161.66351 599.46065 -380.24685 0 1187200 -380.24814 -380.24814 1.1566731 12.351374 -7.5483406 -1.3330141 -380.24814 0 1187300 -380.2482 -380.2482 -1.1490695 -3.8938469 -3.4538366 3.9004749 -380.2482 0 1187400 -380.2482 -380.2482 0.94240853 1.4685728 1.9013338 -0.542681 -380.2482 0 1187500 -380.2482 -380.2482 0.027268162 -0.036010022 0.052411182 0.065403326 -380.2482 0 1187600 -380.2482 -380.2482 0.0052751446 0.0044919816 -0.0059985346 0.017331987 -380.2482 0 1187700 -380.2482 -380.2482 -0.0013531994 -0.0040697771 -0.0098136196 0.0098237985 -380.2482 0 1187800 -380.2482 -380.2482 -0.00090719762 -0.000472473 -0.001927685 -0.00032143483 -380.2482 0 1187900 -380.2482 -380.2482 2.2124849e-05 4.7106321e-05 1.1466325e-06 1.8121594e-05 -380.2482 0 1188000 -380.2482 -380.2482 -6.2924936e-09 -1.0061274e-08 -7.7064586e-09 -1.1097478e-09 -380.2482 0 1188073 -380.2482 -380.2482 4.4757877e-10 2.6183337e-09 -1.3621123e-10 -1.1393862e-09 -380.2482 0 Loop time of 1.61011 on 1 procs for 927 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.246852468 -380.248201165 -380.248201165 Force two-norm initial, final = 0.583074 3.33917e-12 Force max component initial, final = 0.523582 2.28757e-12 Final line search alpha, max atom move = 1 2.28757e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4238 | 1.4238 | 1.4238 | 0.0 | 88.43 Neigh | 0.044945 | 0.044945 | 0.044945 | 0.0 | 2.79 Comm | 0.036611 | 0.036611 | 0.036611 | 0.0 | 2.27 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.0010068 | 0.0010068 | 0.0010068 | 0.0 | 0.06 Other | | 0.1035 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35970 ave 35970 max 35970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35970 Ave neighs/atom = 310.086 Neighbor list builds = 64 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1188073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188073 -380.18458 -380.18458 85.18092 -325.37917 125.97559 454.94634 -380.18458 0 1188100 -380.18533 -380.18533 7.2060369 -45.197914 29.372003 37.444022 -380.18533 0 1188200 -380.18541 -380.18541 -2.1738787 -5.3586834 -3.0140524 1.8510997 -380.18541 0 1188300 -380.18542 -380.18542 1.4351272 2.6732029 0.30283304 1.3293456 -380.18542 0 1188400 -380.18542 -380.18542 0.07715023 -0.00047126359 0.1563613 0.075560652 -380.18542 0 1188416 -380.18542 -380.18542 0.0064184779 0.0046943517 0.0086034609 0.005957621 -380.18542 0 Loop time of 0.661528 on 1 procs for 343 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.184581944 -380.185415667 -380.185415667 Force two-norm initial, final = 0.50944 1.44782e-05 Force max component initial, final = 0.397414 7.51559e-06 Final line search alpha, max atom move = 1 7.51559e-06 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55115 | 0.55115 | 0.55115 | 0.0 | 83.31 Neigh | 0.051836 | 0.051836 | 0.051836 | 0.0 | 7.84 Comm | 0.016552 | 0.016552 | 0.016552 | 0.0 | 2.50 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.06 Other | | 0.04155 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 1188416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188416 -380.13624 -380.13624 -8.2028059 -360.83677 73.312995 262.91536 -380.13624 0 1188500 -380.13656 -380.13656 -16.387542 -3.8277426 -32.514711 -12.820174 -380.13656 0 1188600 -380.13657 -380.13657 0.37164862 -0.99260624 0.94148752 1.1660646 -380.13657 0 1188700 -380.13657 -380.13657 0.11548258 -1.2986205 0.79210471 0.85296355 -380.13657 0 1188800 -380.13657 -380.13657 0.24459129 0.11627742 0.79645288 -0.17895641 -380.13657 0 1188900 -380.13657 -380.13657 0.0097790204 0.010606064 0.0041213741 0.014609623 -380.13657 0 1189000 -380.13657 -380.13657 0.00016792351 0.00021284803 0.00044508796 -0.00015416546 -380.13657 0 1189100 -380.13657 -380.13657 4.0703397e-05 3.8561328e-05 3.0975613e-05 5.2573249e-05 -380.13657 0 1189200 -380.13657 -380.13657 -5.1601138e-09 5.6101174e-08 -1.3962239e-09 -7.0185291e-08 -380.13657 0 1189294 -380.13657 -380.13657 6.3083444e-10 1.5758106e-09 -6.2012636e-10 9.368191e-10 -380.13657 0 Loop time of 1.55784 on 1 procs for 878 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.136244712 -380.136569352 -380.136569352 Force two-norm initial, final = 0.399205 2.08205e-12 Force max component initial, final = 0.315226 1.37691e-12 Final line search alpha, max atom move = 1 1.37691e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3931 | 1.3931 | 1.3931 | 0.0 | 89.42 Neigh | 0.024909 | 0.024909 | 0.024909 | 0.0 | 1.60 Comm | 0.034762 | 0.034762 | 0.034762 | 0.0 | 2.23 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.01 Modify | 0.00095153 | 0.00095153 | 0.00095153 | 0.0 | 0.06 Other | | 0.104 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1189294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189294 -380.10669 -380.10669 -39.078826 -225.605 17.692621 90.675903 -380.10669 0 1189300 -380.10674 -380.10674 -28.819929 -64.644982 82.318163 -104.13297 -380.10674 0 1189400 -380.10676 -380.10676 -0.15154954 -0.043720547 -0.13908035 -0.27184771 -380.10676 0 1189500 -380.10676 -380.10676 -0.086714917 0.17780112 -0.23971014 -0.19823572 -380.10676 0 1189600 -380.10676 -380.10676 -0.016787133 -0.046895278 -0.056062636 0.052596516 -380.10676 0 1189700 -380.10676 -380.10676 -0.00058395324 -0.00055131286 -0.00059342091 -0.00060712594 -380.10676 0 1189800 -380.10676 -380.10676 -4.7110942e-07 1.3938006e-05 -4.3570108e-06 -1.0994323e-05 -380.10676 0 1189900 -380.10676 -380.10676 2.6734108e-09 4.8564603e-09 -7.4586934e-10 3.9096413e-09 -380.10676 0 1189927 -380.10676 -380.10676 -7.093198e-10 2.1086586e-09 5.2391072e-10 -4.7605287e-09 -380.10676 0 Loop time of 1.13668 on 1 procs for 633 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.106693653 -380.106755501 -380.106755501 Force two-norm initial, final = 0.214256 5.10731e-12 Force max component initial, final = 0.197088 4.15842e-12 Final line search alpha, max atom move = 1 4.15842e-12 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0271 | 1.0271 | 1.0271 | 0.0 | 90.36 Neigh | 0.0062389 | 0.0062389 | 0.0062389 | 0.0 | 0.55 Comm | 0.024853 | 0.024853 | 0.024853 | 0.0 | 2.19 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.0006783 | 0.0006783 | 0.0006783 | 0.0 | 0.06 Other | | 0.07761 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1189927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189927 -380.09987 -380.09987 -39.465373 -25.220004 -34.4389 -58.737214 -380.09987 0 1190000 -380.09989 -380.09989 -0.59286161 -3.5130176 -0.84701267 2.5814455 -380.09989 0 1190100 -380.0999 -380.0999 0.90093539 -1.4313515 -0.0035095064 4.1376672 -380.0999 0 1190200 -380.0999 -380.0999 -0.25774675 0.60147863 -0.47486015 -0.89985874 -380.0999 0 1190300 -380.0999 -380.0999 0.081138203 0.030775851 0.12365726 0.088981493 -380.0999 0 1190400 -380.0999 -380.0999 -0.015869655 -0.015444878 -0.020298653 -0.011865434 -380.0999 0 1190500 -380.0999 -380.0999 -0.00031198497 0.00015412832 -0.00012116126 -0.00096892197 -380.0999 0 1190600 -380.0999 -380.0999 -1.0402616e-06 -1.4454684e-05 -9.2372838e-06 2.0571183e-05 -380.0999 0 1190700 -380.0999 -380.0999 3.2766579e-07 4.8098817e-07 3.2914781e-07 1.728614e-07 -380.0999 0 1190800 -380.0999 -380.0999 9.0476517e-09 2.4589645e-08 1.1088064e-08 -8.534754e-09 -380.0999 0 1190883 -380.0999 -380.0999 2.5308738e-10 -2.5001847e-09 -1.5204229e-09 4.7798698e-09 -380.0999 0 Loop time of 1.64884 on 1 procs for 956 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.099872096 -380.099896078 -380.099896078 Force two-norm initial, final = 0.0651443 5.14618e-12 Force max component initial, final = 0.0513114 4.17553e-12 Final line search alpha, max atom move = 1 4.17553e-12 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4922 | 1.4922 | 1.4922 | 0.0 | 90.50 Neigh | 0.0081377 | 0.0081377 | 0.0081377 | 0.0 | 0.49 Comm | 0.036329 | 0.036329 | 0.036329 | 0.0 | 2.20 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Modify | 0.0010242 | 0.0010242 | 0.0010242 | 0.0 | 0.06 Other | | 0.1109 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 1190883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190883 -380.1164 -380.1164 -40.698097 161.51321 -84.838464 -198.76903 -380.1164 0 1190900 -380.11656 -380.11656 22.403155 19.057328 41.615873 6.5362661 -380.11656 0 1191000 -380.1166 -380.1166 2.9407608 2.5522581 1.6019275 4.6680967 -380.1166 0 1191100 -380.1166 -380.1166 -0.25377495 0.46704261 -1.7723415 0.54397406 -380.1166 0 1191200 -380.1166 -380.1166 -0.92321116 -0.67888113 -1.2865554 -0.80419697 -380.1166 0 1191300 -380.1166 -380.1166 0.013130823 -0.0039198342 0.028718963 0.014593339 -380.1166 0 1191400 -380.1166 -380.1166 0.00070380395 0.00070034923 -0.000556674 0.0019677366 -380.1166 0 1191473 -380.1166 -380.1166 -0.0017896114 -0.001043742 -0.0021115247 -0.0022135675 -380.1166 0 Loop time of 1.03876 on 1 procs for 590 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.116401824 -380.116597907 -380.116597907 Force two-norm initial, final = 0.239606 2.82625e-06 Force max component initial, final = 0.173634 1.93378e-06 Final line search alpha, max atom move = 1 1.93378e-06 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91818 | 0.91818 | 0.91818 | 0.0 | 88.39 Neigh | 0.02706 | 0.02706 | 0.02706 | 0.0 | 2.60 Comm | 0.023947 | 0.023947 | 0.023947 | 0.0 | 2.31 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.06 Other | | 0.06883 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 1191473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191473 -380.15401 -380.15401 -78.207711 239.54055 -132.07119 -342.09249 -380.15401 0 1191500 -380.15454 -380.15454 -22.368741 -51.336475 8.7750382 -24.544785 -380.15454 0 1191600 -380.15459 -380.15459 -5.3785386 -5.9220572 0.29230417 -10.505863 -380.15459 0 1191700 -380.1546 -380.1546 0.28541529 0.66113168 0.27204737 -0.076933196 -380.1546 0 1191800 -380.1546 -380.1546 0.098391493 0.18886273 -0.12736162 0.23367336 -380.1546 0 1191900 -380.1546 -380.1546 0.00064105138 -0.0011464829 0.0027052427 0.0003643943 -380.1546 0 1192000 -380.1546 -380.1546 1.6260071e-05 5.428476e-05 2.5328608e-05 -3.0833156e-05 -380.1546 0 1192100 -380.1546 -380.1546 9.8375342e-06 -5.0887897e-06 -5.0309143e-05 8.4910536e-05 -380.1546 0 1192134 -380.1546 -380.1546 6.609975e-07 1.0400537e-06 4.129158e-07 5.3002295e-07 -380.1546 0 Loop time of 1.17959 on 1 procs for 661 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.154006 -380.154595505 -380.154595505 Force two-norm initial, final = 0.389861 1.35022e-09 Force max component initial, final = 0.29882 9.08279e-10 Final line search alpha, max atom move = 1 9.08279e-10 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0387 | 1.0387 | 1.0387 | 0.0 | 88.06 Neigh | 0.033483 | 0.033483 | 0.033483 | 0.0 | 2.84 Comm | 0.027426 | 0.027426 | 0.027426 | 0.0 | 2.33 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.06 Other | | 0.07908 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 1192134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192134 -380.21005 -380.21005 -164.52161 160.76318 -171.32358 -483.00442 -380.21005 0 1192200 -380.21119 -380.21119 -2.221428 0.30907394 -0.71795943 -6.2553986 -380.21119 0 1192300 -380.21121 -380.21121 -0.70128771 -0.90735644 -2.1471745 0.95066776 -380.21121 0 1192400 -380.21121 -380.21121 2.3344254 2.3906006 3.4588019 1.1538736 -380.21121 0 1192500 -380.21121 -380.21121 0.07950768 0.48448696 -0.37517193 0.12920801 -380.21121 0 1192600 -380.21121 -380.21121 0.00036567224 0.00063977978 -0.00055477761 0.0010120145 -380.21121 0 1192700 -380.21121 -380.21121 3.3162736e-05 -2.8984297e-06 7.678004e-05 2.5606598e-05 -380.21121 0 1192800 -380.21121 -380.21121 3.1423173e-06 5.848032e-06 1.8333762e-06 1.7455435e-06 -380.21121 0 1192900 -380.21121 -380.21121 6.8303641e-08 1.12838e-07 5.5123109e-08 3.6949812e-08 -380.21121 0 1192934 -380.21121 -380.21121 1.7420331e-10 4.8204306e-09 4.4960708e-09 -8.7938914e-09 -380.21121 0 Loop time of 1.39282 on 1 procs for 800 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.210049936 -380.2112103 -380.2112103 Force two-norm initial, final = 0.481109 1.30951e-11 Force max component initial, final = 0.421869 7.68154e-12 Final line search alpha, max atom move = 1 7.68154e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2219 | 1.2219 | 1.2219 | 0.0 | 87.73 Neigh | 0.045903 | 0.045903 | 0.045903 | 0.0 | 3.30 Comm | 0.032465 | 0.032465 | 0.032465 | 0.0 | 2.33 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00083137 | 0.00083137 | 0.00083137 | 0.0 | 0.06 Other | | 0.09154 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1192934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192934 -380.2802 -380.2802 -171.02288 195.14657 -194.94637 -513.26883 -380.2802 0 1193000 -380.28141 -380.28141 74.265213 88.033053 59.555388 75.207198 -380.28141 0 1193100 -380.28145 -380.28145 -0.79565709 -0.67530258 -0.13866705 -1.5730016 -380.28145 0 1193200 -380.28145 -380.28145 -0.42785954 -0.67351962 0.57253793 -1.1825969 -380.28145 0 1193300 -380.28145 -380.28145 -0.0069879473 -0.010073991 0.0059555748 -0.016845425 -380.28145 0 1193362 -380.28145 -380.28145 -0.0018778963 0.0053459567 -0.0073568099 -0.0036228356 -380.28145 0 Loop time of 0.780926 on 1 procs for 428 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.280202622 -380.281452377 -380.281452377 Force two-norm initial, final = 0.521014 8.59283e-06 Force max component initial, final = 0.448228 6.42387e-06 Final line search alpha, max atom move = 1 6.42387e-06 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64552 | 0.64552 | 0.64552 | 0.0 | 82.66 Neigh | 0.066642 | 0.066642 | 0.066642 | 0.0 | 8.53 Comm | 0.020205 | 0.020205 | 0.020205 | 0.0 | 2.59 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.06 Other | | 0.04803 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1193362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193362 -380.35442 -380.35442 -106.19311 301.15776 -218.72163 -401.01547 -380.35442 0 1193400 -380.35511 -380.35511 -53.257784 -42.903929 -53.342041 -63.527381 -380.35511 0 1193500 -380.35515 -380.35515 0.64385275 0.65480045 0.71406074 0.56269706 -380.35515 0 1193600 -380.35515 -380.35515 0.84707212 1.3304445 0.57983318 0.63093869 -380.35515 0 1193700 -380.35515 -380.35515 0.053051317 0.027117621 0.085853246 0.046183083 -380.35515 0 1193800 -380.35515 -380.35515 6.8450995e-05 -7.4500974e-05 0.00018156826 9.8285703e-05 -380.35515 0 1193900 -380.35515 -380.35515 9.1327083e-08 1.0347528e-07 -3.0154497e-08 2.0066047e-07 -380.35515 0 1193995 -380.35515 -380.35515 -1.7317823e-10 1.3368674e-09 -2.7058439e-09 8.4944189e-10 -380.35515 0 Loop time of 1.10299 on 1 procs for 633 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 = -380.354421021 -380.355150532 -380.355150532 Force two-norm initial, final = 0.485152 4.98428e-12 Force max component initial, final = 0.350141 2.36265e-12 Final line search alpha, max atom move = 1 2.36265e-12 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97069 | 0.97069 | 0.97069 | 0.0 | 88.01 Neigh | 0.0327 | 0.0327 | 0.0327 | 0.0 | 2.96 Comm | 0.025825 | 0.025825 | 0.025825 | 0.0 | 2.34 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.07 Other | | 0.07291 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1193995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193995 -380.4211 -380.4211 -17.378492 391.69071 -242.72092 -201.10527 -380.4211 0 1194000 -380.42123 -380.42123 -95.897001 -17.787415 -264.98262 -4.9209711 -380.42123 0 1194100 -380.42132 -380.42132 2.1927842 -1.1875312 5.2727479 2.4931358 -380.42132 0 1194200 -380.42132 -380.42132 0.075206682 0.38774034 0.052683767 -0.21480406 -380.42132 0 1194300 -380.42132 -380.42132 0.066234068 -0.040233412 0.045337449 0.19359817 -380.42132 0 1194400 -380.42132 -380.42132 -0.00051836551 -0.00023544325 -0.00090290285 -0.00041675042 -380.42132 0 1194500 -380.42132 -380.42132 -2.8467161e-05 -2.7008896e-05 -3.2799647e-05 -2.5592941e-05 -380.42132 0 1194600 -380.42132 -380.42132 -3.9572069e-06 -5.9990672e-06 -4.1003858e-06 -1.7721678e-06 -380.42132 0 1194700 -380.42132 -380.42132 6.5876784e-10 2.7571163e-10 9.0989552e-10 7.9069637e-10 -380.42132 0 1194705 -380.42132 -380.42132 4.9771823e-09 6.8391807e-09 1.3620402e-08 -5.5280359e-09 -380.42132 0 Loop time of 1.20804 on 1 procs for 710 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.421103179 -380.421324885 -380.421324885 Force two-norm initial, final = 0.440577 1.61162e-11 Force max component initial, final = 0.341965 1.18934e-11 Final line search alpha, max atom move = 1 1.18934e-11 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0808 | 1.0808 | 1.0808 | 0.0 | 89.47 Neigh | 0.017615 | 0.017615 | 0.017615 | 0.0 | 1.46 Comm | 0.027488 | 0.027488 | 0.027488 | 0.0 | 2.28 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 0.06 Other | | 0.08121 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 1194705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194705 -380.47109 -380.47109 83.613987 512.85428 -245.73409 -16.278226 -380.47109 0 1194800 -380.47121 -380.47121 -1.6502835 -1.2598247 -2.0565954 -1.6344303 -380.47121 0 1194900 -380.47121 -380.47121 -1.5439806 -1.3410575 -1.7614787 -1.5294057 -380.47121 0 1195000 -380.47121 -380.47121 -0.53474387 -0.57331957 -0.81144024 -0.2194718 -380.47121 0 1195100 -380.47121 -380.47121 -0.087821973 -0.24134565 -0.056627124 0.034506853 -380.47121 0 1195200 -380.47121 -380.47121 -0.00034402735 0.0076105007 0.0084048536 -0.017047436 -380.47121 0 1195300 -380.47121 -380.47121 0.0029381632 0.00536002 0.0023930584 0.0010614111 -380.47121 0 1195400 -380.47121 -380.47121 0.0002132292 0.00024670887 0.00011901899 0.00027395973 -380.47121 0 1195500 -380.47121 -380.47121 1.6135429e-08 2.797655e-07 8.354689e-08 -3.149061e-07 -380.47121 0 1195579 -380.47121 -380.47121 1.0357149e-09 -1.152393e-09 6.8637463e-10 3.573163e-09 -380.47121 0 Loop time of 1.47721 on 1 procs for 874 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.471091027 -380.471212114 -380.471212114 Force two-norm initial, final = 0.496902 5.09723e-12 Force max component initial, final = 0.447737 3.11978e-12 Final line search alpha, max atom move = 1 3.11978e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.333 | 1.333 | 1.333 | 0.0 | 90.24 Neigh | 0.0095656 | 0.0095656 | 0.0095656 | 0.0 | 0.65 Comm | 0.033033 | 0.033033 | 0.033033 | 0.0 | 2.24 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00090003 | 0.00090003 | 0.00090003 | 0.0 | 0.06 Other | | 0.1005 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 Neighbor list builds = 13 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 : 1195579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195579 -380.49969 -380.49969 148.37839 575.74674 -250.15996 119.54838 -380.49969 0 1195600 -380.49988 -380.49988 3.7569412 3.6613195 5.0268305 2.5826735 -380.49988 0 1195700 -380.49989 -380.49989 1.9850442 2.2392951 0.85018206 2.8656553 -380.49989 0 1195800 -380.49989 -380.49989 0.13354267 0.95613189 -1.263318 0.70781409 -380.49989 0 1195900 -380.49989 -380.49989 0.23339056 0.093996027 0.67274528 -0.06656963 -380.49989 0 1196000 -380.49989 -380.49989 0.060266959 0.55878572 1.1956396 -1.5736244 -380.49989 0 1196100 -380.49989 -380.49989 -0.040056985 -0.074724686 -0.032870072 -0.012576196 -380.49989 0 1196200 -380.49989 -380.49989 -0.010138235 0.025850201 -0.006847863 -0.049417043 -380.49989 0 1196300 -380.49989 -380.49989 0.041360833 0.055335061 0.041028865 0.027718575 -380.49989 0 1196400 -380.49989 -380.49989 0.0045028029 -0.0011740113 0.0020577565 0.012624664 -380.49989 0 1196500 -380.49989 -380.49989 0.00092180634 0.0011491389 0.00066282127 0.00095345882 -380.49989 0 1196600 -380.49989 -380.49989 0.00017393387 0.00017247814 0.00012965283 0.00021967063 -380.49989 0 1196700 -380.49989 -380.49989 1.5526591e-07 1.4422669e-07 1.0788852e-07 2.1368251e-07 -380.49989 0 1196778 -380.49989 -380.49989 1.3393806e-08 2.7692166e-08 5.358777e-09 7.1304753e-09 -380.49989 0 Loop time of 1.99604 on 1 procs for 1199 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.499685714 -380.499891002 -380.499891002 Force two-norm initial, final = 0.558906 2.92921e-11 Force max component initial, final = 0.502672 2.41714e-11 Final line search alpha, max atom move = 1 2.41714e-11 Iterations, force evaluations = 1199 2398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8006 | 1.8006 | 1.8006 | 0.0 | 90.21 Neigh | 0.013038 | 0.013038 | 0.013038 | 0.0 | 0.65 Comm | 0.045073 | 0.045073 | 0.045073 | 0.0 | 2.26 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.01 Modify | 0.0012872 | 0.0012872 | 0.0012872 | 0.0 | 0.06 Other | | 0.1357 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 1196778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196778 -380.50504 -380.50504 146.80408 522.05127 -284.68389 203.04486 -380.50504 0 1196800 -380.50529 -380.50529 11.356016 -2.415055 4.2387184 32.244383 -380.50529 0 1196900 -380.50532 -380.50532 -0.37864896 3.2957796 5.3038276 -9.7355541 -380.50532 0 1197000 -380.50533 -380.50533 2.029332 3.1659392 2.1114741 0.81058272 -380.50533 0 1197100 -380.50533 -380.50533 -1.1883778 -0.94968411 -1.4672836 -1.1481658 -380.50533 0 1197200 -380.50533 -380.50533 0.62188392 0.14921194 1.3755903 0.34084951 -380.50533 0 1197300 -380.50533 -380.50533 0.18992991 0.27164024 0.13286158 0.16528792 -380.50533 0 1197400 -380.50533 -380.50533 0.16732901 0.086008397 0.25381214 0.1621665 -380.50533 0 1197500 -380.50533 -380.50533 0.41205893 0.46020935 0.21217431 0.56379314 -380.50533 0 1197600 -380.50533 -380.50533 -0.0018130699 -0.0038226148 -0.0034350955 0.0018185007 -380.50533 0 1197700 -380.50533 -380.50533 -2.4091431e-05 -0.00025620487 -4.7374923e-05 0.0002313055 -380.50533 0 1197800 -380.50533 -380.50533 5.9584158e-09 6.7939463e-09 -1.3889681e-08 2.4970982e-08 -380.50533 0 1197900 -380.50533 -380.50533 1.4547373e-09 1.283524e-08 2.2435578e-10 -8.6953844e-09 -380.50533 0 1197917 -380.50533 -380.50533 5.790858e-10 -3.2326432e-10 -2.0211508e-09 4.0816726e-09 -380.50533 0 Loop time of 1.99658 on 1 procs for 1139 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.505042514 -380.505325529 -380.505325529 Force two-norm initial, final = 0.550222 6.55535e-12 Force max component initial, final = 0.45584 3.56413e-12 Final line search alpha, max atom move = 1 3.56413e-12 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7182 | 1.7182 | 1.7182 | 0.0 | 86.06 Neigh | 0.09825 | 0.09825 | 0.09825 | 0.0 | 4.92 Comm | 0.048405 | 0.048405 | 0.048405 | 0.0 | 2.42 Output | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.02 Modify | 0.0012124 | 0.0012124 | 0.0012124 | 0.0 | 0.06 Other | | 0.1302 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 Neighbor list builds = 142 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1197917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197917 -380.48628 -380.48628 97.244154 375.20008 -330.39573 246.92811 -380.48628 0 1198000 -380.48659 -380.48659 5.2403894 7.6056806 17.427105 -9.3116178 -380.48659 0 1198100 -380.4866 -380.4866 -1.3168293 -2.2731973 -4.0528238 2.3755332 -380.4866 0 1198200 -380.4866 -380.4866 -0.51475953 0.35852968 0.53416853 -2.4369768 -380.4866 0 1198300 -380.4866 -380.4866 -0.048714125 -0.22364908 0.55951645 -0.48200975 -380.4866 0 1198400 -380.4866 -380.4866 0.017044225 0.006914688 0.065253591 -0.021035605 -380.4866 0 1198500 -380.4866 -380.4866 0.0016814246 0.00067975178 0.0022606238 0.0021038982 -380.4866 0 1198519 -380.4866 -380.4866 -0.0002906558 -0.00041431426 -0.0002702259 -0.00018742724 -380.4866 0 Loop time of 1.00922 on 1 procs for 602 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.486279584 -380.48659757 -380.48659757 Force two-norm initial, final = 0.488932 4.89348e-07 Force max component initial, final = 0.327651 3.61755e-07 Final line search alpha, max atom move = 1 3.61755e-07 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88864 | 0.88864 | 0.88864 | 0.0 | 88.05 Neigh | 0.029471 | 0.029471 | 0.029471 | 0.0 | 2.92 Comm | 0.0238 | 0.0238 | 0.0238 | 0.0 | 2.36 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.06 Other | | 0.06659 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1198519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198519 -380.4438 -380.4438 63.963567 219.95755 -319.21394 291.14709 -380.4438 0 1198600 -380.44417 -380.44417 -11.973972 -21.975101 -5.1215742 -8.8252397 -380.44417 0 1198700 -380.44417 -380.44417 0.35770139 0.16304153 0.35191994 0.55814271 -380.44417 0 1198800 -380.44417 -380.44417 0.10903536 -0.12916357 0.15296684 0.30330281 -380.44417 0 1198900 -380.44417 -380.44417 -0.00024766924 -0.0017287887 0.0013435338 -0.00035775281 -380.44417 0 1199000 -380.44417 -380.44417 2.9750497e-08 4.1427998e-07 -4.1382495e-07 8.879646e-08 -380.44417 0 1199100 -380.44417 -380.44417 2.15481e-08 1.341152e-08 3.1628585e-08 1.9604196e-08 -380.44417 0 1199181 -380.44417 -380.44417 -2.15434e-10 1.614217e-09 1.271773e-09 -3.532292e-09 -380.44417 0 Loop time of 1.18268 on 1 procs for 662 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.443795813 -380.444173516 -380.444173516 Force two-norm initial, final = 0.426447 6.04126e-12 Force max component initial, final = 0.278786 3.08461e-12 Final line search alpha, max atom move = 1 3.08461e-12 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0289 | 1.0289 | 1.0289 | 0.0 | 87.00 Neigh | 0.045144 | 0.045144 | 0.045144 | 0.0 | 3.82 Comm | 0.028269 | 0.028269 | 0.028269 | 0.0 | 2.39 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 0.06 Other | | 0.07951 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 1199181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199181 -380.37943 -380.37943 49.25637 81.739403 -266.36235 332.39206 -380.37943 0 1199200 -380.37979 -380.37979 19.321511 14.45945 26.518311 16.986772 -380.37979 0 1199300 -380.37988 -380.37988 2.5445591 -0.18693775 4.6102771 3.210338 -380.37988 0 1199400 -380.37988 -380.37988 0.6659827 0.79246731 0.47527098 0.73020982 -380.37988 0 1199500 -380.37988 -380.37988 -0.19222227 -0.17353939 -0.20986152 -0.19326592 -380.37988 0 1199577 -380.37988 -380.37988 -0.05242443 -0.056594962 -0.035198284 -0.065480045 -380.37988 0 Loop time of 0.661248 on 1 procs for 396 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.379432914 -380.379876609 -380.379876609 Force two-norm initial, final = 0.383398 8.36363e-05 Force max component initial, final = 0.290316 5.71834e-05 Final line search alpha, max atom move = 1 5.71834e-05 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5772 | 0.5772 | 0.5772 | 0.0 | 87.29 Neigh | 0.02526 | 0.02526 | 0.02526 | 0.0 | 3.82 Comm | 0.015761 | 0.015761 | 0.015761 | 0.0 | 2.38 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.01 Modify | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.06 Other | | 0.04257 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 1199577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199577 -380.29562 -380.29562 31.246311 -58.232661 -200.40894 352.38054 -380.29562 0 1199600 -380.29605 -380.29605 -19.636157 -34.15766 -40.246304 15.495492 -380.29605 0 1199700 -380.2961 -380.2961 2.2415217 1.3934613 5.0935767 0.23752706 -380.2961 0 1199800 -380.2961 -380.2961 1.6911012 2.1038971 1.8789977 1.0904088 -380.2961 0 1199900 -380.2961 -380.2961 -0.0034074929 0.0010815363 0.0014939593 -0.012797974 -380.2961 0 1200000 -380.2961 -380.2961 0.0012607095 0.00088749405 0.00010760694 0.0027870274 -380.2961 0 1200100 -380.2961 -380.2961 7.9721647e-06 1.5566917e-05 -2.5943542e-06 1.0943931e-05 -380.2961 0 1200200 -380.2961 -380.2961 1.5847013e-08 3.5315363e-09 4.2673885e-08 1.3356184e-09 -380.2961 0 1200259 -380.2961 -380.2961 6.8004222e-09 -1.2698019e-08 1.4729081e-08 1.8370204e-08 -380.2961 0 Loop time of 1.19077 on 1 procs for 682 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.29561733 -380.296104153 -380.296104153 Force two-norm initial, final = 0.363813 2.34541e-11 Force max component initial, final = 0.307794 1.60432e-11 Final line search alpha, max atom move = 1 1.60432e-11 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0484 | 1.0484 | 1.0484 | 0.0 | 88.05 Neigh | 0.033523 | 0.033523 | 0.033523 | 0.0 | 2.82 Comm | 0.0278 | 0.0278 | 0.0278 | 0.0 | 2.33 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00089741 | 0.00089741 | 0.00089741 | 0.0 | 0.08 Other | | 0.07995 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 1200259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200259 -380.19467 -380.19467 15.505287 -186.05586 -139.04547 371.6172 -380.19467 0 1200300 -380.19523 -380.19523 -49.237568 -59.858484 -67.992986 -19.861235 -380.19523 0 1200400 -380.19526 -380.19526 -0.16807358 0.4439029 -0.81829254 -0.12983111 -380.19526 0 1200500 -380.19526 -380.19526 1.155819 2.3566571 1.8164606 -0.70566079 -380.19526 0 1200600 -380.19526 -380.19526 -0.0018628572 0.0066119018 -0.010490851 -0.0017096224 -380.19526 0 1200700 -380.19526 -380.19526 -5.840586e-06 8.5306318e-05 0.00029495228 -0.00039778035 -380.19526 0 1200800 -380.19526 -380.19526 -1.2166564e-06 -6.2289799e-07 -5.2891e-07 -2.4981613e-06 -380.19526 0 1200900 -380.19526 -380.19526 -5.4985613e-09 -8.7642616e-09 -3.2728908e-09 -4.4585316e-09 -380.19526 0 1200928 -380.19526 -380.19526 1.9715791e-09 9.262384e-10 2.884146e-09 2.1043527e-09 -380.19526 0 Loop time of 1.14932 on 1 procs for 669 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.194665751 -380.195262821 -380.195262821 Force two-norm initial, final = 0.390713 3.7524e-12 Force max component initial, final = 0.324612 2.51953e-12 Final line search alpha, max atom move = 1 2.51953e-12 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0073 | 1.0073 | 1.0073 | 0.0 | 87.64 Neigh | 0.038134 | 0.038134 | 0.038134 | 0.0 | 3.32 Comm | 0.026962 | 0.026962 | 0.026962 | 0.0 | 2.35 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.06 Other | | 0.07607 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 1200928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200928 -380.07895 -380.07895 2.4890169 -310.32104 -96.49511 414.2832 -380.07895 0 1201000 -380.07985 -380.07985 -2.6434381 10.597902 4.8018755 -23.330091 -380.07985 0 1201100 -380.07987 -380.07987 -0.24774112 -0.49299325 0.30044564 -0.55067574 -380.07987 0 1201200 -380.07987 -380.07987 -0.82690395 -0.58077024 -0.81934909 -1.0805925 -380.07987 0 1201300 -380.07987 -380.07987 0.0012086267 0.0081082846 0.0088568942 -0.013339299 -380.07987 0 1201400 -380.07987 -380.07987 -0.0010437458 -0.0020340499 -0.00054694404 -0.00055024338 -380.07987 0 1201500 -380.07987 -380.07987 -0.0025141234 -0.0031695953 -0.0023153615 -0.0020574136 -380.07987 0 1201600 -380.07987 -380.07987 -0.0001860018 -0.00013525735 -0.00024933422 -0.00017341384 -380.07987 0 1201700 -380.07987 -380.07987 -1.3286023e-07 -1.0550187e-06 3.9347661e-07 2.6296138e-07 -380.07987 0 1201800 -380.07987 -380.07987 5.6439352e-08 3.8631881e-08 8.7323988e-08 4.3362185e-08 -380.07987 0 1201872 -380.07987 -380.07987 -3.1200297e-11 -5.0374143e-10 1.2626579e-10 2.8387475e-10 -380.07987 0 Loop time of 1.70502 on 1 procs for 944 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.078953869 -380.079872335 -380.079872335 Force two-norm initial, final = 0.470907 1.80177e-12 Force max component initial, final = 0.361893 4.40151e-13 Final line search alpha, max atom move = 1 4.40151e-13 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4752 | 1.4752 | 1.4752 | 0.0 | 86.52 Neigh | 0.073562 | 0.073562 | 0.073562 | 0.0 | 4.31 Comm | 0.041129 | 0.041129 | 0.041129 | 0.0 | 2.41 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.0010314 | 0.0010314 | 0.0010314 | 0.0 | 0.06 Other | | 0.1139 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 Neighbor list builds = 103 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 : 1201872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201872 -379.95154 -379.95154 -14.062223 -436.99499 -72.950036 467.75836 -379.95154 0 1201900 -379.95289 -379.95289 -1.5611443 -1.874054 16.587336 -19.396715 -379.95289 0 1202000 -379.953 -379.953 -2.3191502 -0.98639386 -1.257475 -4.7135818 -379.953 0 1202100 -379.953 -379.953 2.3336694 1.655363 1.11151 4.2341351 -379.953 0 1202200 -379.953 -379.953 0.10496892 0.54422025 0.30537419 -0.53468767 -379.953 0 1202300 -379.953 -379.953 0.0034774913 0.060604047 0.0053830391 -0.055554612 -379.953 0 1202400 -379.953 -379.953 -0.014588086 -0.014252456 0.0055211705 -0.035032972 -379.953 0 1202500 -379.953 -379.953 -0.012345071 -0.015249738 -0.011726815 -0.01005866 -379.953 0 1202600 -379.953 -379.953 2.0700096e-05 0.00021158665 -0.00012907855 -2.0407803e-05 -379.953 0 1202700 -379.953 -379.953 1.9776566e-06 -6.4960286e-06 1.1637132e-05 7.9186583e-07 -379.953 0 1202800 -379.953 -379.953 -8.9719796e-09 -1.3804242e-07 1.3854042e-07 -2.7413929e-08 -379.953 0 1202900 -379.953 -379.953 1.6631469e-08 5.8712451e-08 -4.6100018e-08 3.7281976e-08 -379.953 0 1202919 -379.953 -379.953 9.5029648e-10 3.0636191e-10 3.5145979e-09 -9.700704e-10 -379.953 0 Loop time of 1.82436 on 1 procs for 1047 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.951539055 -379.953000158 -379.953000158 Force two-norm initial, final = 0.577421 4.59296e-12 Force max component initial, final = 0.40862 3.07017e-12 Final line search alpha, max atom move = 1 3.07017e-12 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6078 | 1.6078 | 1.6078 | 0.0 | 88.13 Neigh | 0.05066 | 0.05066 | 0.05066 | 0.0 | 2.78 Comm | 0.042341 | 0.042341 | 0.042341 | 0.0 | 2.32 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.01 Modify | 0.0011692 | 0.0011692 | 0.0011692 | 0.0 | 0.06 Other | | 0.1222 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 Neighbor list builds = 71 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 : 1202919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202919 -380.0075 -380.0075 19.444028 -0.10725037 237.48544 -179.04611 -380.0075 0 1203000 -380.00772 -380.00772 -5.2065642 -2.937119 -7.3502348 -5.3323387 -380.00772 0 1203100 -380.00772 -380.00772 0.63233979 0.35584249 0.69920375 0.84197312 -380.00772 0 1203200 -380.00772 -380.00772 0.0055357502 0.073315041 -0.079731486 0.023023696 -380.00772 0 1203300 -380.00772 -380.00772 0.086238245 -0.047431449 0.046794656 0.25935153 -380.00772 0 1203400 -380.00772 -380.00772 0.003764727 -0.002781603 0.0031547511 0.010921033 -380.00772 0 1203500 -380.00772 -380.00772 6.2628196e-05 8.1123438e-05 9.0883789e-05 1.5877361e-05 -380.00772 0 1203600 -380.00772 -380.00772 3.6143614e-06 3.363226e-05 -1.347712e-05 -9.3120558e-06 -380.00772 0 1203700 -380.00772 -380.00772 -3.3855352e-09 5.9096452e-08 -2.3502551e-08 -4.5750506e-08 -380.00772 0 1203800 -380.00772 -380.00772 6.2571475e-09 1.2056911e-08 3.2621394e-09 3.4523921e-09 -380.00772 0 1203848 -380.00772 -380.00772 1.4659981e-09 2.1737247e-09 2.4918653e-10 1.9750832e-09 -380.00772 0 Loop time of 1.57701 on 1 procs for 929 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.007500465 -380.007716379 -380.007716379 Force two-norm initial, final = 0.264469 3.90297e-12 Force max component initial, final = 0.207468 1.89902e-12 Final line search alpha, max atom move = 1 1.89902e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4157 | 1.4157 | 1.4157 | 0.0 | 89.77 Neigh | 0.018106 | 0.018106 | 0.018106 | 0.0 | 1.15 Comm | 0.035509 | 0.035509 | 0.035509 | 0.0 | 2.25 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.01 Modify | 0.00093603 | 0.00093603 | 0.00093603 | 0.0 | 0.06 Other | | 0.1066 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 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 : 1203848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203848 -379.88163 -379.88163 11.782781 -449.22849 7.9622396 476.61459 -379.88163 0 1203900 -379.88325 -379.88325 22.302235 3.7522989 -0.31081672 63.465222 -379.88325 0 1204000 -379.88327 -379.88327 -1.4297909 -3.809564 -2.2081313 1.7283227 -379.88327 0 1204100 -379.88327 -379.88327 -0.08796371 -0.083247238 -0.11474589 -0.065898004 -379.88327 0 1204200 -379.88327 -379.88327 -0.000202446 -0.00097811628 -0.0010215975 0.0013923758 -379.88327 0 1204214 -379.88327 -379.88327 -0.00030851097 -0.0046499545 -0.005525026 0.0092494476 -379.88327 0 Loop time of 0.638612 on 1 procs for 366 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.88163342 -379.883268571 -379.883268571 Force two-norm initial, final = 0.58868 1.02954e-05 Force max component initial, final = 0.416372 8.07869e-06 Final line search alpha, max atom move = 1 8.07869e-06 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55152 | 0.55152 | 0.55152 | 0.0 | 86.36 Neigh | 0.030057 | 0.030057 | 0.030057 | 0.0 | 4.71 Comm | 0.015284 | 0.015284 | 0.015284 | 0.0 | 2.39 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.06 Other | | 0.04128 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 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 : 1204214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204214 -379.75489 -379.75489 77.025449 -359.79249 64.131554 526.73728 -379.75489 0 1204300 -379.75707 -379.75707 7.4625489 4.7732139 -12.074016 29.688449 -379.75707 0 1204400 -379.75708 -379.75708 1.018873 1.3479602 0.85745818 0.85120078 -379.75708 0 1204500 -379.75708 -379.75708 0.014584121 0.013901306 0.01438962 0.015461437 -379.75708 0 1204503 -379.75708 -379.75708 -0.0028352838 0.0018875603 -0.0034598743 -0.0069335375 -379.75708 0 Loop time of 0.517463 on 1 procs for 289 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 = -379.754889985 -379.757080247 -379.757080247 Force two-norm initial, final = 0.582189 2.49608e-05 Force max component initial, final = 0.460187 6.05667e-06 Final line search alpha, max atom move = 1 6.05667e-06 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43916 | 0.43916 | 0.43916 | 0.0 | 84.87 Neigh | 0.032136 | 0.032136 | 0.032136 | 0.0 | 6.21 Comm | 0.012604 | 0.012604 | 0.012604 | 0.0 | 2.44 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.06 Other | | 0.03317 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35891 ave 35891 max 35891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35891 Ave neighs/atom = 309.405 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1204503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204503 -379.6363 -379.6363 156.05554 -211.0238 119.7213 559.46911 -379.6363 0 1204600 -379.63885 -379.63885 -3.99462 9.9511082 -22.007009 0.072040435 -379.63885 0 1204700 -379.63886 -379.63886 -0.36020714 -0.4758024 -0.37486441 -0.2299546 -379.63886 0 1204800 -379.63886 -379.63886 0.018697308 -0.026234405 0.031752218 0.050574112 -379.63886 0 1204801 -379.63886 -379.63886 -0.10842349 -0.062323082 -0.1177971 -0.14515028 -379.63886 0 Loop time of 0.570426 on 1 procs for 298 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.636296266 -379.638863567 -379.638863567 Force two-norm initial, final = 0.55835 0.000191722 Force max component initial, final = 0.48885 0.000126822 Final line search alpha, max atom move = 1 0.000126822 Iterations, force evaluations = 298 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47333 | 0.47333 | 0.47333 | 0.0 | 82.98 Neigh | 0.046017 | 0.046017 | 0.046017 | 0.0 | 8.07 Comm | 0.014431 | 0.014431 | 0.014431 | 0.0 | 2.53 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00032854 | 0.00032854 | 0.00032854 | 0.0 | 0.06 Other | | 0.03625 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35903 ave 35903 max 35903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35903 Ave neighs/atom = 309.509 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 : 1204801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204801 -379.53497 -379.53497 204.22232 -103.37324 154.29242 561.74777 -379.53497 0 1204900 -379.53749 -379.53749 -2.9597756 -5.8982068 7.8168833 -10.798003 -379.53749 0 1205000 -379.5375 -379.5375 -2.044629 -2.798248 -2.5612725 -0.7743666 -379.5375 0 1205100 -379.53751 -379.53751 -0.0028771963 0.00028342843 0.096525418 -0.10544044 -379.53751 0 1205200 -379.53751 -379.53751 0.053779344 0.080154807 0.044519953 0.03666327 -379.53751 0 1205300 -379.53751 -379.53751 0.003087995 -0.00032837379 0.0032764043 0.0063159546 -379.53751 0 1205400 -379.53751 -379.53751 0.00015542687 -2.7278419e-05 0.00058879794 -9.5238902e-05 -379.53751 0 1205500 -379.53751 -379.53751 9.0704013e-07 -3.5722452e-07 1.2988308e-06 1.7795141e-06 -379.53751 0 1205600 -379.53751 -379.53751 -2.1528561e-10 6.0299503e-08 -5.8709129e-08 -2.2362306e-09 -379.53751 0 1205672 -379.53751 -379.53751 2.4208107e-09 -2.6541284e-09 6.0837836e-09 3.832777e-09 -379.53751 0 Loop time of 1.59955 on 1 procs for 871 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.5349655 -379.537505393 -379.537505393 Force two-norm initial, final = 0.540397 8.1845e-12 Force max component initial, final = 0.490955 5.31819e-12 Final line search alpha, max atom move = 1 5.31819e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3593 | 1.3593 | 1.3593 | 0.0 | 84.98 Neigh | 0.096357 | 0.096357 | 0.096357 | 0.0 | 6.02 Comm | 0.039197 | 0.039197 | 0.039197 | 0.0 | 2.45 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.01 Modify | 0.00090122 | 0.00090122 | 0.00090122 | 0.0 | 0.06 Other | | 0.1036 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35891 ave 35891 max 35891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35891 Ave neighs/atom = 309.405 Neighbor list builds = 132 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 : 1205672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205672 -379.45603 -379.45603 159.37022 -172.27152 152.79372 497.58846 -379.45603 0 1205700 -379.45766 -379.45766 34.322931 66.729584 25.355503 10.883706 -379.45766 0 1205800 -379.45785 -379.45785 1.9678752 4.4039141 3.721279 -2.2215676 -379.45785 0 1205900 -379.45786 -379.45786 2.1372328 3.3249742 3.8470691 -0.76034484 -379.45786 0 1206000 -379.45786 -379.45786 0.43928754 0.70764314 -1.0504645 1.6606839 -379.45786 0 1206100 -379.45786 -379.45786 -0.013513677 -0.04262349 0.018665328 -0.016582869 -379.45786 0 1206178 -379.45786 -379.45786 0.028431483 0.047043562 0.075555338 -0.037304452 -379.45786 0 Loop time of 0.900477 on 1 procs for 506 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.456030593 -379.45785576 -379.45785576 Force two-norm initial, final = 0.494785 8.53543e-05 Force max component initial, final = 0.435013 6.60646e-05 Final line search alpha, max atom move = 1 6.60646e-05 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78029 | 0.78029 | 0.78029 | 0.0 | 86.65 Neigh | 0.038888 | 0.038888 | 0.038888 | 0.0 | 4.32 Comm | 0.02173 | 0.02173 | 0.02173 | 0.0 | 2.41 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.01 Modify | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.06 Other | | 0.05891 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 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 : 1206178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206178 -379.39892 -379.39892 59.870929 -323.06123 117.95677 384.71725 -379.39892 0 1206200 -379.39965 -379.39965 16.657839 35.675322 32.824943 -18.526747 -379.39965 0 1206300 -379.39985 -379.39985 5.4707234 6.9701551 0.92492791 8.517087 -379.39985 0 1206400 -379.39985 -379.39985 0.0057756065 -0.3733883 -0.15283571 0.54355084 -379.39985 0 1206500 -379.39985 -379.39985 0.99707709 1.1860225 1.1282638 0.67694492 -379.39985 0 1206573 -379.39985 -379.39985 -0.084416701 -0.15897996 -0.1082102 0.013940061 -379.39985 0 Loop time of 0.711104 on 1 procs for 395 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.398918661 -379.399846342 -379.399846342 Force two-norm initial, final = 0.457579 0.000196166 Force max component initial, final = 0.336427 0.000139079 Final line search alpha, max atom move = 1 0.000139079 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6014 | 0.6014 | 0.6014 | 0.0 | 84.57 Neigh | 0.046654 | 0.046654 | 0.046654 | 0.0 | 6.56 Comm | 0.017479 | 0.017479 | 0.017479 | 0.0 | 2.46 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.06 Other | | 0.04507 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 1206573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206573 -379.36401 -379.36401 48.505077 -238.51259 76.199837 307.82798 -379.36401 0 1206600 -379.36443 -379.36443 -12.810372 -12.313056 -9.9134631 -16.204596 -379.36443 0 1206700 -379.36448 -379.36448 -3.1155935 2.3030255 -4.4109384 -7.2388677 -379.36448 0 1206800 -379.36448 -379.36448 -0.09113 -0.20247332 0.023274883 -0.094191561 -379.36448 0 1206900 -379.36448 -379.36448 -0.081478134 -0.15366019 -0.011731499 -0.079042712 -379.36448 0 1206983 -379.36448 -379.36448 -0.023996645 -0.030219793 -0.017945829 -0.023824314 -379.36448 0 Loop time of 0.755162 on 1 procs for 410 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.364013063 -379.36448487 -379.36448487 Force two-norm initial, final = 0.350035 4.59523e-05 Force max component initial, final = 0.269235 2.64389e-05 Final line search alpha, max atom move = 1 2.64389e-05 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65614 | 0.65614 | 0.65614 | 0.0 | 86.89 Neigh | 0.030646 | 0.030646 | 0.030646 | 0.0 | 4.06 Comm | 0.017773 | 0.017773 | 0.017773 | 0.0 | 2.35 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.06 Other | | 0.05007 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 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 : 1206983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206983 -379.35411 -379.35411 78.49293 -27.477916 33.504185 229.45252 -379.35411 0 1207000 -379.35424 -379.35424 4.6640257 -21.401517 18.250912 17.142682 -379.35424 0 1207100 -379.3543 -379.3543 -1.3256484 0.22309594 -4.9874453 0.78740413 -379.3543 0 1207200 -379.3543 -379.3543 -0.30157754 -3.0267365 -0.17054548 2.2925493 -379.3543 0 1207300 -379.3543 -379.3543 1.3218681 0.46280707 1.6722532 1.8305441 -379.3543 0 1207400 -379.3543 -379.3543 -0.021260376 -0.013177583 -0.019757679 -0.030845867 -379.3543 0 1207500 -379.3543 -379.3543 0.0015442145 0.0017699037 0.0013185312 0.0015442087 -379.3543 0 1207540 -379.3543 -379.3543 0.00090360418 0.0010998925 0.00058270419 0.0010282158 -379.3543 0 Loop time of 1.01091 on 1 procs for 557 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 = -379.354108018 -379.354300464 -379.354300464 Force two-norm initial, final = 0.20579 1.42721e-06 Force max component initial, final = 0.200713 9.62277e-07 Final line search alpha, max atom move = 1 9.62277e-07 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88473 | 0.88473 | 0.88473 | 0.0 | 87.52 Neigh | 0.035846 | 0.035846 | 0.035846 | 0.0 | 3.55 Comm | 0.023423 | 0.023423 | 0.023423 | 0.0 | 2.32 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.06 Other | | 0.06617 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 49 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 : 1207540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207540 -379.36993 -379.36993 89.357982 178.20441 -14.827173 104.69671 -379.36993 0 1207600 -379.36998 -379.36998 7.7128433 1.9713389 9.9177065 11.249484 -379.36998 0 1207700 -379.36998 -379.36998 1.8110114 0.80853886 2.5192951 2.1052003 -379.36998 0 1207800 -379.36998 -379.36998 1.6654661 -0.031562378 3.6763629 1.3515977 -379.36998 0 1207900 -379.36998 -379.36998 1.4636624 1.3761177 2.2120673 0.80280242 -379.36998 0 1208000 -379.36998 -379.36998 -0.11236728 -0.12677483 0.12881393 -0.33914094 -379.36998 0 1208076 -379.36998 -379.36998 -0.010727846 -0.0092990138 -0.0082740085 -0.014610515 -379.36998 0 Loop time of 0.960559 on 1 procs for 536 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 = -379.369929132 -379.369982007 -379.369982007 Force two-norm initial, final = 0.182154 1.6824e-05 Force max component initial, final = 0.155903 1.27825e-05 Final line search alpha, max atom move = 1 1.27825e-05 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86078 | 0.86078 | 0.86078 | 0.0 | 89.61 Neigh | 0.013053 | 0.013053 | 0.013053 | 0.0 | 1.36 Comm | 0.021369 | 0.021369 | 0.021369 | 0.0 | 2.22 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.06 Other | | 0.06463 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 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 : 1208076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208076 -379.40964 -379.40964 40.787483 285.32164 -72.265238 -90.693949 -379.40964 0 1208100 -379.40987 -379.40987 -35.372486 -10.882007 -46.384812 -48.85064 -379.40987 0 1208200 -379.40991 -379.40991 -11.690171 -22.768837 -4.6601919 -7.641485 -379.40991 0 1208300 -379.40991 -379.40991 0.11764619 -0.43297185 0.34851212 0.43739829 -379.40991 0 1208400 -379.40991 -379.40991 -0.042141601 -0.054702471 -0.03093594 -0.040786393 -379.40991 0 1208500 -379.40991 -379.40991 -0.023006608 -0.043807636 -0.024707374 -0.00050481547 -379.40991 0 1208600 -379.40991 -379.40991 -0.00033689926 -0.0050171479 -0.0013615185 0.0053679687 -379.40991 0 1208700 -379.40991 -379.40991 -7.0537449e-05 -0.00071242124 0.00013218751 0.00036862138 -379.40991 0 1208800 -379.40991 -379.40991 -2.0170303e-07 1.8048489e-05 -2.0803847e-05 2.1502481e-06 -379.40991 0 1208900 -379.40991 -379.40991 -2.1764291e-08 4.812221e-08 3.2450523e-08 -1.4586561e-07 -379.40991 0 1209000 -379.40991 -379.40991 1.1170137e-09 5.8611271e-10 8.401348e-10 1.9247935e-09 -379.40991 0 1209047 -379.40991 -379.40991 1.1875351e-10 1.7406631e-09 -7.1690678e-11 -1.3127119e-09 -379.40991 0 Loop time of 1.6644 on 1 procs for 971 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.409637117 -379.409909002 -379.409909002 Force two-norm initial, final = 0.273329 2.39065e-12 Force max component initial, final = 0.249633 1.52261e-12 Final line search alpha, max atom move = 1 1.52261e-12 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4935 | 1.4935 | 1.4935 | 0.0 | 89.73 Neigh | 0.023745 | 0.023745 | 0.023745 | 0.0 | 1.43 Comm | 0.037124 | 0.037124 | 0.037124 | 0.0 | 2.23 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Modify | 0.00098133 | 0.00098133 | 0.00098133 | 0.0 | 0.06 Other | | 0.1089 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 34 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1209047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209047 -379.47171 -379.47171 -97.338977 191.51677 -125.73858 -357.79513 -379.47171 0 1209100 -379.47298 -379.47298 27.61991 39.68715 2.848851 40.32373 -379.47298 0 1209200 -379.47304 -379.47304 1.360265 22.894303 -4.8370396 -13.976468 -379.47304 0 1209300 -379.47304 -379.47304 0.33016443 1.3398915 -0.30955975 -0.039838418 -379.47304 0 1209400 -379.47304 -379.47304 -0.17282075 -0.57035992 0.6910019 -0.63910425 -379.47304 0 1209500 -379.47304 -379.47304 -0.038837668 -0.051938989 -0.044399631 -0.020174384 -379.47304 0 1209600 -379.47304 -379.47304 -0.044559056 -0.050189141 -0.0146 -0.068888026 -379.47304 0 1209700 -379.47304 -379.47304 -0.0024379765 -0.0030139174 -0.0087379372 0.0044379251 -379.47304 0 1209800 -379.47304 -379.47304 0.0016744258 0.0017811552 0.0017030555 0.0015390665 -379.47304 0 1209842 -379.47304 -379.47304 1.3698597e-05 -2.2796676e-05 -3.3691008e-05 9.7583476e-05 -379.47304 0 Loop time of 1.43416 on 1 procs for 795 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.471708082 -379.47304207 -379.47304207 Force two-norm initial, final = 0.383865 9.33928e-08 Force max component initial, final = 0.313027 8.53776e-08 Final line search alpha, max atom move = 1 8.53776e-08 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.253 | 1.253 | 1.253 | 0.0 | 87.37 Neigh | 0.053664 | 0.053664 | 0.053664 | 0.0 | 3.74 Comm | 0.033194 | 0.033194 | 0.033194 | 0.0 | 2.31 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.01 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.06 Other | | 0.09327 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1209842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209842 -379.55905 -379.55905 -250.80068 1.4472381 -142.01796 -611.83133 -379.55905 0 1209900 -379.56208 -379.56208 10.173016 10.519481 12.617075 7.3824915 -379.56208 0 1210000 -379.56218 -379.56218 -3.2094829 -9.497837 0.50449383 -0.6351055 -379.56218 0 1210100 -379.56218 -379.56218 -1.5161771 -1.2128268 -1.7005165 -1.635188 -379.56218 0 1210200 -379.56218 -379.56218 1.5357035 1.1276845 1.5082081 1.971218 -379.56218 0 1210300 -379.56218 -379.56218 -0.010237917 -0.10621418 0.13181919 -0.056318759 -379.56218 0 1210400 -379.56218 -379.56218 0.01258337 0.012892504 0.0070270928 0.017830514 -379.56218 0 1210500 -379.56218 -379.56218 -5.8009527e-05 0.00065730072 -7.7865834e-05 -0.00075346347 -379.56218 0 1210600 -379.56218 -379.56218 -1.0131439e-06 -1.5861506e-06 -5.158011e-07 -9.3747987e-07 -379.56218 0 1210700 -379.56218 -379.56218 -2.170755e-08 -1.202329e-08 5.0230455e-08 -1.0332982e-07 -379.56218 0 1210748 -379.56218 -379.56218 -4.6870708e-09 -3.1631137e-09 -1.8111315e-08 7.2132163e-09 -379.56218 0 Loop time of 1.60471 on 1 procs for 906 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.55905203 -379.562182042 -379.562182042 Force two-norm initial, final = 0.569195 1.76258e-11 Force max component initial, final = 0.535149 1.58351e-11 Final line search alpha, max atom move = 1 1.58351e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4153 | 1.4153 | 1.4153 | 0.0 | 88.20 Neigh | 0.048112 | 0.048112 | 0.048112 | 0.0 | 3.00 Comm | 0.036547 | 0.036547 | 0.036547 | 0.0 | 2.28 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00094032 | 0.00094032 | 0.00094032 | 0.0 | 0.06 Other | | 0.1036 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 1210748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210748 -379.67339 -379.67339 -262.43465 47.228117 -120.94726 -713.5848 -379.67339 0 1210800 -379.67709 -379.67709 -57.538155 -149.56179 1.5447161 -24.597394 -379.67709 0 1210900 -379.67723 -379.67723 2.2019159 7.1049747 8.1465413 -8.6457683 -379.67723 0 1211000 -379.67724 -379.67724 -1.9695326 -2.9490306 -2.4242266 -0.53534075 -379.67724 0 1211100 -379.67724 -379.67724 -0.52274375 -0.25075769 -0.31570988 -1.0017637 -379.67724 0 1211200 -379.67724 -379.67724 0.24759331 0.29850195 0.3110657 0.13321226 -379.67724 0 1211300 -379.67724 -379.67724 0.0031134756 -0.0025586018 0.0049300115 0.006969017 -379.67724 0 1211337 -379.67724 -379.67724 -0.0021510016 0.0014899963 0.00054022874 -0.0084832298 -379.67724 0 Loop time of 1.1419 on 1 procs for 589 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.673390793 -379.677242016 -379.677242016 Force two-norm initial, final = 0.657778 7.59536e-06 Force max component initial, final = 0.623883 7.41716e-06 Final line search alpha, max atom move = 1 7.41716e-06 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9547 | 0.9547 | 0.9547 | 0.0 | 83.61 Neigh | 0.087414 | 0.087414 | 0.087414 | 0.0 | 7.66 Comm | 0.028149 | 0.028149 | 0.028149 | 0.0 | 2.47 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00065517 | 0.00065517 | 0.00065517 | 0.0 | 0.06 Other | | 0.07085 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35903 ave 35903 max 35903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35903 Ave neighs/atom = 309.509 Neighbor list builds = 120 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1211337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211337 -379.80715 -379.80715 -167.01695 248.01489 -73.494288 -675.57146 -379.80715 0 1211400 -379.81023 -379.81023 -12.441987 58.439238 -47.500853 -48.264346 -379.81023 0 1211500 -379.81041 -379.81041 -1.598039 -3.8406899 3.1423802 -4.0958072 -379.81041 0 1211600 -379.81041 -379.81041 -0.1503345 1.7706487 -0.96825858 -1.2533937 -379.81041 0 1211700 -379.81041 -379.81041 0.0059588347 -0.069643471 0.12169431 -0.034174336 -379.81041 0 1211800 -379.81041 -379.81041 0.031243934 -0.12969394 0.11085872 0.11256702 -379.81041 0 1211900 -379.81041 -379.81041 0.004081467 0.0017577125 0.018035982 -0.0075492939 -379.81041 0 1212000 -379.81041 -379.81041 0.0011113356 0.00076665465 0.0013579619 0.0012093903 -379.81041 0 1212100 -379.81041 -379.81041 -5.1810513e-07 -1.8290458e-05 2.5024637e-05 -8.2884941e-06 -379.81041 0 1212200 -379.81041 -379.81041 -2.2463578e-08 -1.6448109e-08 -3.121544e-08 -1.9727186e-08 -379.81041 0 1212217 -379.81041 -379.81041 2.1716689e-08 2.269647e-08 2.3209075e-08 1.9244523e-08 -379.81041 0 Loop time of 1.62587 on 1 procs for 880 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.807146887 -379.810413809 -379.810413809 Force two-norm initial, final = 0.655526 3.82944e-11 Force max component initial, final = 0.590406 2.02797e-11 Final line search alpha, max atom move = 1 2.02797e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4238 | 1.4238 | 1.4238 | 0.0 | 87.57 Neigh | 0.057985 | 0.057985 | 0.057985 | 0.0 | 3.57 Comm | 0.03734 | 0.03734 | 0.03734 | 0.0 | 2.30 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.00090504 | 0.00090504 | 0.00090504 | 0.0 | 0.06 Other | | 0.1056 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 Neighbor list builds = 81 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1212217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212217 -379.94738 -379.94738 -45.610723 441.08316 -13.531157 -564.38417 -379.94738 0 1212300 -379.94962 -379.94962 4.8492692 -7.1073899 9.1927458 12.462452 -379.94962 0 1212400 -379.94962 -379.94962 0.042786069 0.70278681 0.84153586 -1.4159645 -379.94962 0 1212500 -379.94962 -379.94962 0.24474964 2.5755418 -0.11892003 -1.7223728 -379.94962 0 1212600 -379.94962 -379.94962 0.32182563 0.33788819 0.23898336 0.38860533 -379.94962 0 1212700 -379.94962 -379.94962 -0.047377668 -0.30348095 -0.10235991 0.26370786 -379.94962 0 1212800 -379.94962 -379.94962 -0.0004708262 -0.00040010293 -0.0001062589 -0.00090611678 -379.94962 0 1212900 -379.94962 -379.94962 1.5614045e-05 1.9194989e-05 5.5501874e-06 2.2096958e-05 -379.94962 0 1213000 -379.94962 -379.94962 -2.4330676e-08 1.1224351e-07 -1.4397103e-07 -4.1264509e-08 -379.94962 0 1213070 -379.94962 -379.94962 -1.5907101e-08 -1.312576e-08 -1.6716112e-08 -1.7879431e-08 -379.94962 0 Loop time of 1.54378 on 1 procs for 853 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.94737576 -379.949621145 -379.949621145 Force two-norm initial, final = 0.644345 3.32199e-11 Force max component initial, final = 0.493104 1.56248e-11 Final line search alpha, max atom move = 1 1.56248e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3735 | 1.3735 | 1.3735 | 0.0 | 88.97 Neigh | 0.033274 | 0.033274 | 0.033274 | 0.0 | 2.16 Comm | 0.034482 | 0.034482 | 0.034482 | 0.0 | 2.23 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00088644 | 0.00088644 | 0.00088644 | 0.0 | 0.06 Other | | 0.1014 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 1213070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213070 -380.08196 -380.08196 29.969798 501.22674 33.416129 -444.73348 -380.08196 0 1213100 -380.08325 -380.08325 -21.212814 -46.906965 6.9525263 -23.684004 -380.08325 0 1213200 -380.08332 -380.08332 5.5507298 7.476301 4.2659579 4.9099303 -380.08332 0 1213300 -380.08332 -380.08332 0.20915522 0.14548332 0.047526299 0.43445605 -380.08332 0 1213400 -380.08332 -380.08332 0.59163884 0.47422331 1.0785309 0.22216233 -380.08332 0 1213500 -380.08332 -380.08332 -0.019023439 -0.010548598 -0.027035889 -0.019485829 -380.08332 0 1213600 -380.08332 -380.08332 2.1075232e-05 0.00016906627 4.1659996e-05 -0.00014750057 -380.08332 0 1213700 -380.08332 -380.08332 1.0343278e-07 -2.4068813e-08 7.0502273e-08 2.6386489e-07 -380.08332 0 1213791 -380.08332 -380.08332 -1.8764053e-08 -3.3663016e-08 -2.4140324e-08 1.5111797e-09 -380.08332 0 Loop time of 1.31524 on 1 procs for 721 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.08196178 -380.083318873 -380.083318873 Force two-norm initial, final = 0.59892 3.6917e-11 Force max component initial, final = 0.437873 2.9397e-11 Final line search alpha, max atom move = 1 2.9397e-11 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1431 | 1.1431 | 1.1431 | 0.0 | 86.91 Neigh | 0.057361 | 0.057361 | 0.057361 | 0.0 | 4.36 Comm | 0.030703 | 0.030703 | 0.030703 | 0.0 | 2.33 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.06 Other | | 0.08324 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 1213791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213791 -380.20338 -380.20338 29.586787 399.72929 56.367374 -367.3363 -380.20338 0 1213800 -380.20399 -380.20399 -20.703295 115.98616 -217.2192 39.123156 -380.20399 0 1213900 -380.20416 -380.20416 -5.1504656 -11.307769 -1.2466191 -2.8970083 -380.20416 0 1214000 -380.20416 -380.20416 0.529261 0.022682614 0.28421828 1.2808821 -380.20416 0 1214100 -380.20416 -380.20416 0.061767227 0.01835967 -0.027488907 0.19443092 -380.20416 0 1214200 -380.20416 -380.20416 0.031852511 0.029884458 0.023015937 0.042657137 -380.20416 0 1214300 -380.20416 -380.20416 0.00013657189 -0.00026221639 -0.00040243145 0.0010743635 -380.20416 0 1214400 -380.20416 -380.20416 5.283627e-06 1.6634435e-06 6.8129244e-06 7.3745132e-06 -380.20416 0 1214500 -380.20416 -380.20416 6.66792e-08 6.6821322e-08 6.1440693e-08 7.1775585e-08 -380.20416 0 1214600 -380.20416 -380.20416 -2.7086606e-09 -5.3399321e-10 5.8160111e-09 -1.3408e-08 -380.20416 0 1214604 -380.20416 -380.20416 2.4772255e-08 4.5532404e-08 3.6685958e-08 -7.9015977e-09 -380.20416 0 Loop time of 1.43444 on 1 procs for 813 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.203384405 -380.204158588 -380.204158588 Force two-norm initial, final = 0.485568 5.16106e-11 Force max component initial, final = 0.349196 3.97649e-11 Final line search alpha, max atom move = 1 3.97649e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2714 | 1.2714 | 1.2714 | 0.0 | 88.64 Neigh | 0.036988 | 0.036988 | 0.036988 | 0.0 | 2.58 Comm | 0.032314 | 0.032314 | 0.032314 | 0.0 | 2.25 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.00089455 | 0.00089455 | 0.00089455 | 0.0 | 0.06 Other | | 0.09263 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 1214604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214604 -380.30812 -380.30812 2.7439698 275.18142 97.69595 -364.64546 -380.30812 0 1214700 -380.30868 -380.30868 -0.17655003 1.9789184 -3.7840668 1.2754983 -380.30868 0 1214800 -380.30868 -380.30868 -2.304504 -1.6479201 -2.6699741 -2.5956177 -380.30868 0 1214900 -380.30868 -380.30868 2.4820285 2.3981752 3.4994808 1.5484295 -380.30868 0 1215000 -380.30868 -380.30868 -0.22775853 -0.34710024 -0.15796902 -0.17820631 -380.30868 0 1215100 -380.30868 -380.30868 -0.0022598862 0.001963724 -0.0042636147 -0.004479768 -380.30868 0 1215200 -380.30868 -380.30868 -0.0001977031 0.00075728786 -0.00055832499 -0.00079207219 -380.30868 0 1215300 -380.30868 -380.30868 -1.0932837e-06 -1.9889865e-06 -2.0077591e-06 7.1689463e-07 -380.30868 0 1215371 -380.30868 -380.30868 1.7399525e-09 -3.3345236e-08 3.0127381e-08 8.4377117e-09 -380.30868 0 Loop time of 1.40262 on 1 procs for 767 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.308120793 -380.308682379 -380.308682379 Force two-norm initial, final = 0.414034 8.04286e-11 Force max component initial, final = 0.318546 2.91231e-11 Final line search alpha, max atom move = 1 2.91231e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2102 | 1.2102 | 1.2102 | 0.0 | 86.28 Neigh | 0.070084 | 0.070084 | 0.070084 | 0.0 | 5.00 Comm | 0.032882 | 0.032882 | 0.032882 | 0.0 | 2.34 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.06 Other | | 0.08852 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 Neighbor list builds = 100 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 : 1215371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215371 -380.39466 -380.39466 -27.398217 148.95587 157.01358 -388.1641 -380.39466 0 1215400 -380.39511 -380.39511 17.3036 24.818229 -56.314195 83.406767 -380.39511 0 1215500 -380.39519 -380.39519 -1.9241294 -1.0646876 0.54976433 -5.2574649 -380.39519 0 1215600 -380.3952 -380.3952 -0.091846242 -0.025465451 -0.84196124 0.59188797 -380.3952 0 1215700 -380.3952 -380.3952 -0.16214885 -0.071061034 -0.17330597 -0.24207953 -380.3952 0 1215800 -380.3952 -380.3952 6.1301789e-05 -0.00012103525 1.6584636e-05 0.00028835598 -380.3952 0 1215900 -380.3952 -380.3952 -9.9543405e-07 4.5614288e-06 3.6248707e-06 -1.1172602e-05 -380.3952 0 1216000 -380.3952 -380.3952 4.8218793e-08 1.8675887e-08 2.2902678e-08 1.0307781e-07 -380.3952 0 1216051 -380.3952 -380.3952 4.2509798e-09 3.1956517e-09 -1.4800006e-09 1.1037288e-08 -380.3952 0 Loop time of 1.24057 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 = -380.394656094 -380.39519632 -380.39519632 Force two-norm initial, final = 0.393099 1.26289e-11 Force max component initial, final = 0.339083 9.64362e-12 Final line search alpha, max atom move = 1 9.64362e-12 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0451 | 1.0451 | 1.0451 | 0.0 | 84.24 Neigh | 0.088004 | 0.088004 | 0.088004 | 0.0 | 7.09 Comm | 0.030322 | 0.030322 | 0.030322 | 0.0 | 2.44 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 0.06 Other | | 0.07628 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35990 ave 35990 max 35990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35990 Ave neighs/atom = 310.259 Neighbor list builds = 128 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 : 1216051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216051 -380.46173 -380.46173 -40.714468 18.17167 222.70446 -363.01953 -380.46173 0 1216100 -380.46218 -380.46218 10.984982 -12.197403 15.302968 29.849382 -380.46218 0 1216200 -380.46221 -380.46221 3.3476821 2.6238768 2.0695277 5.3496418 -380.46221 0 1216300 -380.46221 -380.46221 0.14511639 -0.14870939 0.12897409 0.45508447 -380.46221 0 1216400 -380.46221 -380.46221 0.37385314 0.47847729 0.32983341 0.3132487 -380.46221 0 1216428 -380.46221 -380.46221 -0.0014523319 0.049601546 -0.054983651 0.0010251096 -380.46221 0 Loop time of 0.698201 on 1 procs for 377 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 = -380.461726606 -380.462210425 -380.462210425 Force two-norm initial, final = 0.376595 7.76963e-05 Force max component initial, final = 0.317103 4.80191e-05 Final line search alpha, max atom move = 1 4.80191e-05 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59416 | 0.59416 | 0.59416 | 0.0 | 85.10 Neigh | 0.043771 | 0.043771 | 0.043771 | 0.0 | 6.27 Comm | 0.016605 | 0.016605 | 0.016605 | 0.0 | 2.38 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00040936 | 0.00040936 | 0.00040936 | 0.0 | 0.06 Other | | 0.04318 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36014 ave 36014 max 36014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36014 Ave neighs/atom = 310.466 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 : 1216428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216428 -380.50756 -380.50756 -34.9758 -101.9035 282.98225 -286.00615 -380.50756 0 1216500 -380.50789 -380.50789 0.32680048 -5.3153983 -0.96263722 7.258437 -380.50789 0 1216600 -380.5079 -380.5079 1.6962387 2.1223076 2.7194033 0.24700526 -380.5079 0 1216700 -380.5079 -380.5079 0.58174132 1.5875643 2.0052151 -1.8475555 -380.5079 0 1216800 -380.5079 -380.5079 -0.0045779778 0.098769628 0.28841281 -0.40091637 -380.5079 0 1216900 -380.5079 -380.5079 0.5417355 0.50594229 0.66169954 0.45756467 -380.5079 0 1217000 -380.5079 -380.5079 -0.0033770411 0.035650595 0.02192211 -0.067703829 -380.5079 0 1217100 -380.5079 -380.5079 -0.0014002829 0.0074998048 0.0042300727 -0.015930726 -380.5079 0 1217192 -380.5079 -380.5079 -7.9635397e-05 -0.00022858391 3.6758747e-05 -4.7081034e-05 -380.5079 0 Loop time of 1.3935 on 1 procs for 764 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.507562175 -380.507901885 -380.507901885 Force two-norm initial, final = 0.365562 4.26417e-07 Force max component initial, final = 0.249817 1.99665e-07 Final line search alpha, max atom move = 1 1.99665e-07 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2128 | 1.2128 | 1.2128 | 0.0 | 87.03 Neigh | 0.058349 | 0.058349 | 0.058349 | 0.0 | 4.19 Comm | 0.032401 | 0.032401 | 0.032401 | 0.0 | 2.33 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.06 Other | | 0.08902 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36026 ave 36026 max 36026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36026 Ave neighs/atom = 310.569 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 : 1217192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217192 -380.53048 -380.53048 -26.001339 -221.03635 319.60972 -176.57738 -380.53048 0 1217200 -380.53061 -380.53061 6.8337896 7.6501025 -0.59735347 13.44862 -380.53061 0 1217300 -380.53067 -380.53067 -1.3961231 -1.7323759 -1.0068272 -1.4491662 -380.53067 0 1217400 -380.53067 -380.53067 0.0071935475 -0.15295651 0.091654668 0.082882488 -380.53067 0 1217500 -380.53067 -380.53067 -0.004581091 -0.0062334458 -0.0055816032 -0.0019282241 -380.53067 0 1217600 -380.53067 -380.53067 -3.5362029e-06 1.9846997e-05 -1.2239363e-05 -1.8216243e-05 -380.53067 0 1217637 -380.53067 -380.53067 -6.45564e-08 -1.2891418e-08 4.3223403e-08 -2.2400118e-07 -380.53067 0 Loop time of 0.783048 on 1 procs for 445 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 = -380.530475971 -380.530666885 -380.530666885 Force two-norm initial, final = 0.374397 9.18891e-10 Force max component initial, final = 0.279155 2.70906e-10 Final line search alpha, max atom move = 1 2.70906e-10 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69554 | 0.69554 | 0.69554 | 0.0 | 88.82 Neigh | 0.018445 | 0.018445 | 0.018445 | 0.0 | 2.36 Comm | 0.017732 | 0.017732 | 0.017732 | 0.0 | 2.26 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.06 Other | | 0.05077 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36026 ave 36026 max 36026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36026 Ave neighs/atom = 310.569 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 : 1217637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217637 -380.52944 -380.52944 -28.857548 -327.05233 308.4505 -67.970815 -380.52944 0 1217700 -380.52955 -380.52955 -4.373903 -10.997644 -1.7621554 -0.3619094 -380.52955 0 1217800 -380.52955 -380.52955 -0.14908084 -1.2935405 0.070271029 0.77602694 -380.52955 0 1217900 -380.52955 -380.52955 -0.09143517 -0.2955489 0.19398665 -0.17274326 -380.52955 0 1218000 -380.52955 -380.52955 -0.0029860073 -0.13841615 0.10178757 0.027670556 -380.52955 0 1218100 -380.52955 -380.52955 7.5595796e-05 1.6734099e-05 0.00015258608 5.746721e-05 -380.52955 0 1218200 -380.52955 -380.52955 7.2707778e-08 -7.1205478e-08 3.0702205e-07 -1.7693233e-08 -380.52955 0 1218300 -380.52955 -380.52955 5.4970141e-09 2.9946514e-09 9.7787266e-09 3.7176643e-09 -380.52955 0 1218321 -380.52955 -380.52955 -8.8376141e-09 -6.1636553e-09 5.3308872e-09 -2.5680074e-08 -380.52955 0 Loop time of 1.18394 on 1 procs for 684 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.529435289 -380.529550292 -380.529550292 Force two-norm initial, final = 0.397874 2.78275e-11 Force max component initial, final = 0.285647 2.24291e-11 Final line search alpha, max atom move = 1 2.24291e-11 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0678 | 1.0678 | 1.0678 | 0.0 | 90.19 Neigh | 0.011717 | 0.011717 | 0.011717 | 0.0 | 0.99 Comm | 0.025907 | 0.025907 | 0.025907 | 0.0 | 2.19 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.06 Other | | 0.07772 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36034 ave 36034 max 36034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36034 Ave neighs/atom = 310.638 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 : 1218321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218321 -380.5049 -380.5049 -53.070384 -419.21776 241.98017 18.02643 -380.5049 0 1218400 -380.505 -380.505 0.20700288 -0.32955272 0.87358216 0.076979193 -380.505 0 1218500 -380.505 -380.505 -0.020609787 -0.055322169 -0.019946399 0.013439206 -380.505 0 1218600 -380.505 -380.505 0.0024045304 0.013312113 -0.0016861745 -0.0044123475 -380.505 0 1218700 -380.505 -380.505 4.4142573e-05 4.5852797e-05 5.019746e-05 3.6377463e-05 -380.505 0 1218800 -380.505 -380.505 -1.1040363e-07 3.4605011e-07 -4.324521e-07 -2.448089e-07 -380.505 0 1218900 -380.505 -380.505 7.5938395e-09 -4.3758326e-08 -9.9471361e-09 7.6486981e-08 -380.505 0 1218985 -380.505 -380.505 4.3744849e-09 8.1085925e-09 5.1904839e-09 -1.7562175e-10 -380.505 0 Loop time of 1.14268 on 1 procs for 664 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.504898873 -380.504999174 -380.504999174 Force two-norm initial, final = 0.423589 8.99051e-12 Force max component initial, final = 0.366134 7.08362e-12 Final line search alpha, max atom move = 1 7.08362e-12 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0359 | 1.0359 | 1.0359 | 0.0 | 90.65 Neigh | 0.0056171 | 0.0056171 | 0.0056171 | 0.0 | 0.49 Comm | 0.024824 | 0.024824 | 0.024824 | 0.0 | 2.17 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.06 Other | | 0.07557 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35998 ave 35998 max 35998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35998 Ave neighs/atom = 310.328 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 : 1218985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218985 -380.45885 -380.45885 -40.086759 -433.43091 185.73367 127.43696 -380.45885 0 1219000 -380.45895 -380.45895 -2.3063566 -7.613634 3.7437531 -3.0491887 -380.45895 0 1219100 -380.45896 -380.45896 0.87298085 1.2725296 1.4449746 -0.098561648 -380.45896 0 1219200 -380.45896 -380.45896 0.18486793 0.086189131 0.30825623 0.16015842 -380.45896 0 1219300 -380.45896 -380.45896 3.4922029e-05 -0.0002993215 0.00035109048 5.2997111e-05 -380.45896 0 1219400 -380.45896 -380.45896 1.4146003e-06 4.8032847e-06 -2.0812955e-06 1.5218118e-06 -380.45896 0 1219492 -380.45896 -380.45896 5.8448631e-09 1.4348383e-08 1.1869424e-08 -8.6832185e-09 -380.45896 0 Loop time of 0.907053 on 1 procs for 507 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 = -380.458852305 -380.458960817 -380.458960817 Force two-norm initial, final = 0.426926 1.83601e-11 Force max component initial, final = 0.378533 1.25344e-11 Final line search alpha, max atom move = 1 1.25344e-11 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81803 | 0.81803 | 0.81803 | 0.0 | 90.19 Neigh | 0.0081639 | 0.0081639 | 0.0081639 | 0.0 | 0.90 Comm | 0.019738 | 0.019738 | 0.019738 | 0.0 | 2.18 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.06 Other | | 0.06047 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36002 ave 36002 max 36002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36002 Ave neighs/atom = 310.362 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 : 1219492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219492 -380.39453 -380.39453 23.546081 -377.23598 157.52577 290.34846 -380.39453 0 1219500 -380.39471 -380.39471 -3.1325544 -16.765738 0.56636756 6.8017077 -380.39471 0 1219600 -380.39479 -380.39479 -1.0404912 -0.65211599 -1.2033459 -1.2660116 -380.39479 0 1219700 -380.39479 -380.39479 -0.22410177 -0.32811536 -0.13634005 -0.20784989 -380.39479 0 1219800 -380.39479 -380.39479 0.00075926711 0.0030218143 0.0021684892 -0.0029125021 -380.39479 0 1219900 -380.39479 -380.39479 0.00018080165 0.00019022496 0.00018479165 0.00016738834 -380.39479 0 1220000 -380.39479 -380.39479 -1.7624428e-07 -1.6987051e-07 -2.0869492e-07 -1.5016742e-07 -380.39479 0 1220066 -380.39479 -380.39479 -3.9041117e-09 -3.9030092e-09 -5.4973523e-09 -2.3119738e-09 -380.39479 0 Loop time of 1.04389 on 1 procs for 574 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.394533602 -380.394788599 -380.394788599 Force two-norm initial, final = 0.4396 1.02403e-11 Force max component initial, final = 0.329445 4.80032e-12 Final line search alpha, max atom move = 1 4.80032e-12 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91748 | 0.91748 | 0.91748 | 0.0 | 87.89 Neigh | 0.03447 | 0.03447 | 0.03447 | 0.0 | 3.30 Comm | 0.023674 | 0.023674 | 0.023674 | 0.0 | 2.27 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.05 Other | | 0.06758 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35970 ave 35970 max 35970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35970 Ave neighs/atom = 310.086 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 : 1220066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220066 -380.3177 -380.3177 85.813538 -339.66426 131.88823 465.21663 -380.3177 0 1220100 -380.31837 -380.31837 -10.896216 0.53131269 -15.480074 -17.739887 -380.31837 0 1220200 -380.31841 -380.31841 -0.86179471 -2.0547187 -2.582923 2.0522575 -380.31841 0 1220300 -380.31841 -380.31841 -0.11847258 -0.07200136 0.33571591 -0.61913229 -380.31841 0 1220400 -380.31841 -380.31841 -0.28263652 -0.40425124 -0.31838704 -0.12527128 -380.31841 0 1220500 -380.31841 -380.31841 0.046083051 -0.0039581823 0.010109623 0.13209771 -380.31841 0 1220506 -380.31841 -380.31841 0.0058631326 0.010964615 0.0039386456 0.0026861377 -380.31841 0 Loop time of 0.849991 on 1 procs for 440 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.317704215 -380.31841252 -380.31841252 Force two-norm initial, final = 0.522303 1.3417e-05 Force max component initial, final = 0.406285 9.57862e-06 Final line search alpha, max atom move = 1 9.57862e-06 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72107 | 0.72107 | 0.72107 | 0.0 | 84.83 Neigh | 0.054192 | 0.054192 | 0.054192 | 0.0 | 6.38 Comm | 0.020432 | 0.020432 | 0.020432 | 0.0 | 2.40 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.01 Modify | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.06 Other | | 0.05369 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35978 ave 35978 max 35978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35978 Ave neighs/atom = 310.155 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 : 1220506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220506 -380.23701 -380.23701 142.91028 -263.83169 121.16518 571.39734 -380.23701 0 1220600 -380.2382 -380.2382 -18.869531 -26.593313 -26.799981 -3.2153 -380.2382 0 1220700 -380.23822 -380.23822 -0.28134222 2.3075427 -1.6751813 -1.4763881 -380.23822 0 1220800 -380.23822 -380.23822 -0.057585332 -0.08731802 -0.028545558 -0.056892417 -380.23822 0 1220900 -380.23822 -380.23822 -0.00076789015 0.0023015445 -0.005470644 0.00086542902 -380.23822 0 1221000 -380.23822 -380.23822 -2.1265654e-05 -6.2688796e-06 -3.4371875e-05 -2.3156207e-05 -380.23822 0 1221100 -380.23822 -380.23822 1.7607923e-09 7.4907692e-07 -1.179685e-07 -6.2582604e-07 -380.23822 0 1221193 -380.23822 -380.23822 8.1564417e-09 7.6001662e-09 5.0115872e-09 1.1857572e-08 -380.23822 0 Loop time of 1.26237 on 1 procs for 687 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.237012218 -380.238216743 -380.238216743 Force two-norm initial, final = 0.570798 1.41728e-11 Force max component initial, final = 0.499043 1.03544e-11 Final line search alpha, max atom move = 1 1.03544e-11 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0977 | 1.0977 | 1.0977 | 0.0 | 86.95 Neigh | 0.052638 | 0.052638 | 0.052638 | 0.0 | 4.17 Comm | 0.029354 | 0.029354 | 0.029354 | 0.0 | 2.33 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 0.06 Other | | 0.08177 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 Neighbor list builds = 70 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1221193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221193 -380.16236 -380.16236 161.25325 -192.88312 119.602 557.04088 -380.16236 0 1221200 -380.16321 -380.16321 57.686442 88.258848 32.894705 51.905773 -380.16321 0 1221300 -380.1636 -380.1636 5.5302365 7.7924274 7.9152216 0.88306051 -380.1636 0 1221400 -380.16361 -380.16361 0.2217304 0.40368972 -0.14648367 0.40798515 -380.16361 0 1221500 -380.16361 -380.16361 -0.053720849 -0.24203729 0.34491956 -0.26404482 -380.16361 0 1221600 -380.16361 -380.16361 -0.057526245 -0.0042457875 -0.065230386 -0.10310256 -380.16361 0 1221700 -380.16361 -380.16361 -0.000278048 -0.00022295964 -0.00033318495 -0.00027799942 -380.16361 0 1221800 -380.16361 -380.16361 -1.0142467e-05 -6.0055116e-06 -1.4510203e-05 -9.9116867e-06 -380.16361 0 1221900 -380.16361 -380.16361 3.3607556e-08 -1.4188667e-08 1.2908774e-07 -1.4076408e-08 -380.16361 0 1222000 -380.16361 -380.16361 -1.3741391e-08 9.1671352e-09 -2.7129859e-08 -2.326145e-08 -380.16361 0 1222076 -380.16361 -380.16361 -2.6455536e-09 -4.2994205e-09 -2.7449676e-09 -8.9227279e-10 -380.16361 0 Loop time of 1.60755 on 1 procs for 883 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.16235879 -380.163609619 -380.163609619 Force two-norm initial, final = 0.538126 6.21787e-12 Force max component initial, final = 0.486555 3.75634e-12 Final line search alpha, max atom move = 1 3.75634e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4022 | 1.4022 | 1.4022 | 0.0 | 87.23 Neigh | 0.063493 | 0.063493 | 0.063493 | 0.0 | 3.95 Comm | 0.037231 | 0.037231 | 0.037231 | 0.0 | 2.32 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 0.06 Other | | 0.1035 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35970 ave 35970 max 35970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35970 Ave neighs/atom = 310.086 Neighbor list builds = 92 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1222076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222076 -380.09982 -380.09982 65.135173 -298.29856 95.862198 397.84188 -380.09982 0 1222100 -380.10048 -380.10048 21.55815 14.674017 -2.6974366 52.697869 -380.10048 0 1222200 -380.10052 -380.10052 -11.733027 -13.306572 -11.241559 -10.65095 -380.10052 0 1222300 -380.10053 -380.10053 0.097275446 0.73676317 -0.71110925 0.26617242 -380.10053 0 1222400 -380.10053 -380.10053 0.56537735 0.85053866 0.70028578 0.14530759 -380.10053 0 1222500 -380.10053 -380.10053 0.011162638 0.018320677 0.0033601497 0.011807087 -380.10053 0 1222555 -380.10053 -380.10053 -0.0046318802 -0.0090527088 -0.0013917563 -0.0034511756 -380.10053 0 Loop time of 0.876437 on 1 procs for 479 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.099816577 -380.100526472 -380.100526472 Force two-norm initial, final = 0.450952 1.56595e-05 Force max component initial, final = 0.347543 7.91001e-06 Final line search alpha, max atom move = 1 7.91001e-06 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75233 | 0.75233 | 0.75233 | 0.0 | 85.84 Neigh | 0.047361 | 0.047361 | 0.047361 | 0.0 | 5.40 Comm | 0.020725 | 0.020725 | 0.020725 | 0.0 | 2.36 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.01 Modify | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.06 Other | | 0.05538 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 Neighbor list builds = 70 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1222555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222555 -380.05178 -380.05178 -23.354684 -340.00231 55.397512 214.54075 -380.05178 0 1222600 -380.05203 -380.05203 10.762494 10.389779 8.5513274 13.346376 -380.05203 0 1222700 -380.05204 -380.05204 1.8055541 3.9023832 -0.12586585 1.6401449 -380.05204 0 1222800 -380.05204 -380.05204 -1.1487962 -1.0505027 -0.64837604 -1.7475098 -380.05204 0 1222900 -380.05204 -380.05204 0.28074527 0.45358034 0.40001701 -0.011361531 -380.05204 0 1223000 -380.05204 -380.05204 -0.010587562 0.004912918 -0.0003827287 -0.036292874 -380.05204 0 1223100 -380.05204 -380.05204 -0.0077361495 -0.00336226 -0.010644309 -0.0092018796 -380.05204 0 1223200 -380.05204 -380.05204 -0.0021377029 -0.0028604781 -0.0020296999 -0.0015229305 -380.05204 0 1223300 -380.05204 -380.05204 3.707531e-07 3.4194697e-05 1.9916232e-05 -5.299867e-05 -380.05204 0 1223358 -380.05204 -380.05204 -1.2435486e-08 2.6769092e-08 3.2454536e-08 -9.6530087e-08 -380.05204 0 Loop time of 1.37796 on 1 procs for 803 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.051784755 -380.052036569 -380.052036569 Force two-norm initial, final = 0.358107 9.90432e-11 Force max component initial, final = 0.297031 8.43187e-11 Final line search alpha, max atom move = 1 8.43187e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2382 | 1.2382 | 1.2382 | 0.0 | 89.86 Neigh | 0.017041 | 0.017041 | 0.017041 | 0.0 | 1.24 Comm | 0.030504 | 0.030504 | 0.030504 | 0.0 | 2.21 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.01 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.06 Other | | 0.09123 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1223358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223358 -380.02253 -380.02253 -41.560131 -211.67864 11.148451 75.8498 -380.02253 0 1223400 -380.02257 -380.02257 1.7886432 -0.98088077 7.372268 -1.0254577 -380.02257 0 1223500 -380.02258 -380.02258 -0.50170339 1.7308209 -1.5360456 -1.6998855 -380.02258 0 1223600 -380.02258 -380.02258 -0.64356191 -1.5232608 0.31601274 -0.72343766 -380.02258 0 1223700 -380.02258 -380.02258 -0.20925752 -0.41081403 -0.30812815 0.091169631 -380.02258 0 1223800 -380.02258 -380.02258 0.0019923312 0.11211741 -0.021163221 -0.084977193 -380.02258 0 1223900 -380.02258 -380.02258 0.00051710377 -0.00076575015 0.0010202092 0.0012968522 -380.02258 0 1224000 -380.02258 -380.02258 -9.2280482e-06 -1.8224675e-05 3.8236376e-05 -4.7695845e-05 -380.02258 0 1224100 -380.02258 -380.02258 4.3743299e-06 7.0213754e-06 2.6743116e-06 3.4273026e-06 -380.02258 0 1224144 -380.02258 -380.02258 2.1940249e-09 4.6325959e-09 -4.9581455e-09 6.9076244e-09 -380.02258 0 Loop time of 1.42204 on 1 procs for 786 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.022529376 -380.022576981 -380.022576981 Force two-norm initial, final = 0.197756 2.5124e-11 Force max component initial, final = 0.184924 6.41909e-12 Final line search alpha, max atom move = 1 6.41909e-12 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2827 | 1.2827 | 1.2827 | 0.0 | 90.20 Neigh | 0.0093238 | 0.0093238 | 0.0093238 | 0.0 | 0.66 Comm | 0.031471 | 0.031471 | 0.031471 | 0.0 | 2.21 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00085354 | 0.00085354 | 0.00085354 | 0.0 | 0.06 Other | | 0.09752 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1224144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224144 -380.01574 -380.01574 -29.198986 -16.17741 -30.65223 -40.767319 -380.01574 0 1224200 -380.01576 -380.01576 -3.0798863 -2.9543778 -1.3457257 -4.9395555 -380.01576 0 1224300 -380.01576 -380.01576 0.31704199 1.4420706 0.70123799 -1.1921826 -380.01576 0 1224400 -380.01576 -380.01576 -0.18298867 -0.199758 -0.19416394 -0.15504408 -380.01576 0 1224500 -380.01576 -380.01576 0.0034408737 0.0042822028 0.0053109653 0.00072945283 -380.01576 0 1224600 -380.01576 -380.01576 -0.00021955723 -0.00051175999 0.00053675844 -0.00068367014 -380.01576 0 1224700 -380.01576 -380.01576 -4.0473392e-05 -1.0405608e-05 -4.7574517e-05 -6.3440052e-05 -380.01576 0 1224800 -380.01576 -380.01576 -6.0465147e-07 -7.0784482e-07 -4.918236e-07 -6.1428597e-07 -380.01576 0 1224867 -380.01576 -380.01576 -1.4506467e-08 -2.226785e-08 -3.1287199e-09 -1.812283e-08 -380.01576 0 Loop time of 1.24875 on 1 procs for 723 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.015743978 -380.015760043 -380.015760043 Force two-norm initial, final = 0.0484784 2.9547e-11 Force max component initial, final = 0.0356137 1.94525e-11 Final line search alpha, max atom move = 1 1.94525e-11 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1291 | 1.1291 | 1.1291 | 0.0 | 90.42 Neigh | 0.0074546 | 0.0074546 | 0.0074546 | 0.0 | 0.60 Comm | 0.027332 | 0.027332 | 0.027332 | 0.0 | 2.19 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.06 Other | | 0.08398 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1224867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224867 -380.03217 -380.03217 -22.684183 160.36078 -71.050736 -157.3626 -380.03217 0 1224900 -380.03231 -380.03231 -4.9006014 -2.3009928 -20.2281 7.8272887 -380.03231 0 1225000 -380.03232 -380.03232 -0.45917656 0.11659101 -2.0683229 0.57420222 -380.03232 0 1225100 -380.03232 -380.03232 1.0048196 2.2486133 0.057135041 0.70871033 -380.03232 0 1225200 -380.03232 -380.03232 1.4828738 0.7344978 1.5234302 2.1906935 -380.03232 0 1225300 -380.03232 -380.03232 -0.1106093 0.020887932 -0.022942309 -0.32977352 -380.03232 0 1225400 -380.03232 -380.03232 -0.0045805076 0.00036967856 0.06752266 -0.081633861 -380.03232 0 1225500 -380.03232 -380.03232 0.017002812 0.017462821 0.026578414 0.0069672018 -380.03232 0 1225600 -380.03232 -380.03232 -0.00072260328 0.0064381095 -0.0073031798 -0.0013027395 -380.03232 0 1225700 -380.03232 -380.03232 -4.1448672e-07 8.5910408e-08 5.9973862e-07 -1.9291092e-06 -380.03232 0 1225766 -380.03232 -380.03232 -7.4384329e-09 6.8577735e-08 3.339938e-08 -1.2429241e-07 -380.03232 0 Loop time of 1.58436 on 1 procs for 899 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.032165156 -380.032321311 -380.032321311 Force two-norm initial, final = 0.209535 2.11422e-10 Force max component initial, final = 0.140085 1.08583e-10 Final line search alpha, max atom move = 1 1.08583e-10 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4243 | 1.4243 | 1.4243 | 0.0 | 89.90 Neigh | 0.016273 | 0.016273 | 0.016273 | 0.0 | 1.03 Comm | 0.035491 | 0.035491 | 0.035491 | 0.0 | 2.24 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.00094771 | 0.00094771 | 0.00094771 | 0.0 | 0.06 Other | | 0.1072 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 1225766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225766 -380.07008 -380.07008 -58.21133 220.89567 -105.23873 -290.29093 -380.07008 0 1225800 -380.07057 -380.07057 17.310955 47.709405 -19.269265 23.492725 -380.07057 0 1225900 -380.0706 -380.0706 -0.075275843 0.13633011 3.2361225 -3.5982802 -380.0706 0 1226000 -380.0706 -380.0706 -2.1371931 -3.169678 -2.3098586 -0.93204277 -380.0706 0 1226100 -380.0706 -380.0706 -0.58985356 -0.47119314 -0.5833807 -0.71498684 -380.0706 0 1226200 -380.0706 -380.0706 -0.11241701 -0.072124332 -0.12284127 -0.14228542 -380.0706 0 1226300 -380.0706 -380.0706 -0.00021136278 -0.00030852277 -0.00010584463 -0.00021972093 -380.0706 0 1226400 -380.0706 -380.0706 1.6063163e-05 1.4957988e-05 -9.6468133e-05 0.00012969964 -380.0706 0 1226454 -380.0706 -380.0706 -6.1935353e-06 6.5953484e-06 -6.6169598e-06 -1.8558994e-05 -380.0706 0 Loop time of 1.17179 on 1 procs for 688 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.070081495 -380.070598486 -380.070598486 Force two-norm initial, final = 0.339029 1.82181e-08 Force max component initial, final = 0.253578 1.62133e-08 Final line search alpha, max atom move = 1 1.62133e-08 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0417 | 1.0417 | 1.0417 | 0.0 | 88.90 Neigh | 0.025298 | 0.025298 | 0.025298 | 0.0 | 2.16 Comm | 0.026623 | 0.026623 | 0.026623 | 0.0 | 2.27 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.06 Other | | 0.07729 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 1226454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226454 -380.12774 -380.12774 -138.75605 141.97762 -128.41747 -429.82831 -380.12774 0 1226500 -380.12878 -380.12878 -4.7003518 -11.879543 10.967075 -13.188588 -380.12878 0 1226600 -380.12883 -380.12883 0.22229932 0.10093063 -0.16280883 0.72877618 -380.12883 0 1226700 -380.12883 -380.12883 0.089005653 -0.1728423 0.33485136 0.1050079 -380.12883 0 1226800 -380.12883 -380.12883 -0.016372356 -0.026118027 -0.0071365565 -0.015862485 -380.12883 0 1226900 -380.12883 -380.12883 2.6092079e-05 -1.1208685e-05 9.7774474e-07 8.8507178e-05 -380.12883 0 1227000 -380.12883 -380.12883 4.4891841e-07 4.2726641e-07 3.7601169e-07 5.4347713e-07 -380.12883 0 1227098 -380.12883 -380.12883 -1.3295908e-08 -3.2443825e-08 2.8783399e-09 -1.0322238e-08 -380.12883 0 Loop time of 1.11401 on 1 procs for 644 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.127737287 -380.128828052 -380.128828052 Force two-norm initial, final = 0.423542 3.00856e-11 Force max component initial, final = 0.375436 2.83309e-11 Final line search alpha, max atom move = 1 2.83309e-11 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97482 | 0.97482 | 0.97482 | 0.0 | 87.51 Neigh | 0.040324 | 0.040324 | 0.040324 | 0.0 | 3.62 Comm | 0.026241 | 0.026241 | 0.026241 | 0.0 | 2.36 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.06 Other | | 0.07179 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1227098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227098 -380.20131 -380.20131 -127.0935 213.97597 -135.67065 -459.58583 -380.20131 0 1227100 -380.20139 -380.20139 -43.033286 -58.548043 -71.326704 0.77488865 -380.20139 0 1227200 -380.20249 -380.20249 -1.7776653 -8.5454083 -5.3855712 8.5979834 -380.20249 0 1227300 -380.20249 -380.20249 -0.67390604 -0.077750771 1.0605628 -3.0045302 -380.20249 0 1227400 -380.20249 -380.20249 -0.040169156 0.022047142 0.088134122 -0.23068873 -380.20249 0 1227500 -380.20249 -380.20249 0.0082998116 0.13311178 -0.10632649 -0.0018858599 -380.20249 0 1227588 -380.20249 -380.20249 -0.00063456707 -0.0011808169 -0.00054196999 -0.00018091429 -380.20249 0 Loop time of 0.870194 on 1 procs for 490 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.201309949 -380.202492401 -380.202492401 Force two-norm initial, final = 0.470617 1.27417e-06 Force max component initial, final = 0.401361 1.03089e-06 Final line search alpha, max atom move = 1 1.03089e-06 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74279 | 0.74279 | 0.74279 | 0.0 | 85.36 Neigh | 0.04968 | 0.04968 | 0.04968 | 0.0 | 5.71 Comm | 0.021311 | 0.021311 | 0.021311 | 0.0 | 2.45 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00048995 | 0.00048995 | 0.00048995 | 0.0 | 0.06 Other | | 0.05582 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1227588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227588 -380.28072 -380.28072 -42.279126 372.23978 -145.28002 -353.79714 -380.28072 0 1227600 -380.28127 -380.28127 -21.456648 -31.399472 -74.876613 41.906142 -380.28127 0 1227700 -380.28139 -380.28139 4.4887114 -5.9875209 2.3559667 17.097688 -380.28139 0 1227800 -380.2814 -380.2814 -2.3188187 -3.561471 -2.1826676 -1.2123175 -380.2814 0 1227900 -380.2814 -380.2814 -0.013246705 -0.019112136 -0.039341202 0.018713225 -380.2814 0 1228000 -380.2814 -380.2814 0.010570246 0.057091439 -0.020775736 -0.0046049649 -380.2814 0 1228100 -380.2814 -380.2814 0.00029689759 -0.00043238836 0.00056806382 0.00075501732 -380.2814 0 1228200 -380.2814 -380.2814 2.6952289e-06 -1.5674788e-05 5.7205986e-06 1.8039876e-05 -380.2814 0 1228300 -380.2814 -380.2814 -2.3102879e-06 -2.2776228e-06 -3.0287938e-06 -1.6244472e-06 -380.2814 0 1228400 -380.2814 -380.2814 -2.1181896e-07 -2.5945015e-07 -2.3952921e-07 -1.3647754e-07 -380.2814 0 1228462 -380.2814 -380.2814 -4.6772867e-09 -7.9832204e-09 -4.7986175e-09 -1.2500223e-09 -380.2814 0 Loop time of 1.58711 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 = energy tolerance Energy initial, next-to-last, final = -380.280716307 -380.28139983 -380.28139983 Force two-norm initial, final = 0.472898 8.32979e-12 Force max component initial, final = 0.325032 6.96842e-12 Final line search alpha, max atom move = 1 6.96842e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3584 | 1.3584 | 1.3584 | 0.0 | 85.59 Neigh | 0.086231 | 0.086231 | 0.086231 | 0.0 | 5.43 Comm | 0.038552 | 0.038552 | 0.038552 | 0.0 | 2.43 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.0009017 | 0.0009017 | 0.0009017 | 0.0 | 0.06 Other | | 0.1028 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 Neighbor list builds = 126 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1228462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228462 -380.35438 -380.35438 35.589731 454.84618 -174.19109 -173.8859 -380.35438 0 1228500 -380.35458 -380.35458 9.1222319 1.2290002 6.6163416 19.521354 -380.35458 0 1228600 -380.35459 -380.35459 2.5068937 2.1999061 3.8088376 1.5119374 -380.35459 0 1228700 -380.35459 -380.35459 0.053721079 -0.10230735 0.29187931 -0.028408726 -380.35459 0 1228800 -380.35459 -380.35459 0.001248862 0.030218477 -0.02998456 0.0035126681 -380.35459 0 1228900 -380.35459 -380.35459 7.1104456e-05 0.00035278515 0.00079486325 -0.00093433503 -380.35459 0 1229000 -380.35459 -380.35459 6.1002509e-08 -1.3256796e-06 4.1547097e-07 1.0932162e-06 -380.35459 0 1229100 -380.35459 -380.35459 -9.4086172e-09 -1.1124049e-08 -1.2297378e-08 -4.8044243e-09 -380.35459 0 1229153 -380.35459 -380.35459 -3.3166153e-09 -4.1820989e-09 8.1938157e-09 -1.3961563e-08 -380.35459 0 Loop time of 1.20023 on 1 procs for 691 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.354376537 -380.35458919 -380.35458919 Force two-norm initial, final = 0.453032 1.49783e-11 Force max component initial, final = 0.397135 1.21917e-11 Final line search alpha, max atom move = 1 1.21917e-11 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0579 | 1.0579 | 1.0579 | 0.0 | 88.15 Neigh | 0.032938 | 0.032938 | 0.032938 | 0.0 | 2.74 Comm | 0.027903 | 0.027903 | 0.027903 | 0.0 | 2.32 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.06 Other | | 0.08056 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 Neighbor list builds = 43 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 : 1229153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229153 -380.41331 -380.41331 107.84503 529.3122 -198.44506 -7.3320372 -380.41331 0 1229200 -380.41342 -380.41342 -0.22736354 0.10538636 -0.04738021 -0.74009676 -380.41342 0 1229300 -380.41342 -380.41342 -1.08695 -1.5757695 -0.79694616 -0.88813423 -380.41342 0 1229400 -380.41342 -380.41342 -1.0532085 -0.87944614 -1.2709265 -1.0092527 -380.41342 0 1229500 -380.41342 -380.41342 -0.012452099 -0.0068123378 -0.052305627 0.021761668 -380.41342 0 1229600 -380.41342 -380.41342 0.00010667589 0.0056888574 0.0026124437 -0.0079812734 -380.41342 0 1229700 -380.41342 -380.41342 0.00010132353 0.0002822296 3.6287357e-05 -1.4546382e-05 -380.41342 0 1229800 -380.41342 -380.41342 7.4518879e-06 -2.320002e-05 6.6307696e-06 3.8924914e-05 -380.41342 0 1229900 -380.41342 -380.41342 -2.162246e-07 1.5264706e-06 -1.8423596e-06 -3.3278473e-07 -380.41342 0 1229967 -380.41342 -380.41342 -1.045064e-08 -1.1923141e-08 -9.0459982e-09 -1.038278e-08 -380.41342 0 Loop time of 1.40303 on 1 procs for 814 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.41330742 -380.413418902 -380.413418902 Force two-norm initial, final = 0.493783 1.90192e-11 Force max component initial, final = 0.462158 1.04076e-11 Final line search alpha, max atom move = 1 1.04076e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2695 | 1.2695 | 1.2695 | 0.0 | 90.48 Neigh | 0.0051463 | 0.0051463 | 0.0051463 | 0.0 | 0.37 Comm | 0.031141 | 0.031141 | 0.031141 | 0.0 | 2.22 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00083208 | 0.00083208 | 0.00083208 | 0.0 | 0.06 Other | | 0.09626 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 1229967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229967 -380.45216 -380.45216 135.8993 540.1036 -234.30814 101.90243 -380.45216 0 1230000 -380.45232 -380.45232 10.280809 1.2011693 28.318694 1.3225623 -380.45232 0 1230100 -380.45233 -380.45233 -1.1408969 -0.91306136 -0.6547059 -1.8549234 -380.45233 0 1230200 -380.45233 -380.45233 -0.13711961 0.18292955 0.45133588 -1.0456243 -380.45233 0 1230300 -380.45233 -380.45233 -0.063527365 -0.23342989 -0.26251729 0.30536508 -380.45233 0 1230400 -380.45233 -380.45233 -0.070121256 -0.067845132 -0.074897546 -0.06762109 -380.45233 0 1230500 -380.45233 -380.45233 0.0064453868 -0.0063566812 0.012715434 0.012977407 -380.45233 0 1230600 -380.45233 -380.45233 0.00018951299 0.0003513442 0.00067067743 -0.00045348266 -380.45233 0 1230700 -380.45233 -380.45233 1.2812202e-07 1.4533637e-06 -9.2506153e-07 -1.4393614e-07 -380.45233 0 1230800 -380.45233 -380.45233 -3.5342225e-08 -4.6359426e-08 -4.7500155e-08 -1.2167093e-08 -380.45233 0 1230834 -380.45233 -380.45233 7.6258173e-09 -2.1180482e-10 1.1428907e-08 1.1660349e-08 -380.45233 0 Loop time of 1.51452 on 1 procs for 867 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.452159106 -380.45232643 -380.45232643 Force two-norm initial, final = 0.522489 2.12298e-11 Force max component initial, final = 0.471614 1.01826e-11 Final line search alpha, max atom move = 1 1.01826e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.356 | 1.356 | 1.356 | 0.0 | 89.54 Neigh | 0.018704 | 0.018704 | 0.018704 | 0.0 | 1.24 Comm | 0.034747 | 0.034747 | 0.034747 | 0.0 | 2.29 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.00091982 | 0.00091982 | 0.00091982 | 0.0 | 0.06 Other | | 0.1039 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 Neighbor list builds = 25 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 : 1230834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230834 -380.46811 -380.46811 101.94208 447.18754 -292.24177 150.88049 -380.46811 0 1230900 -380.4683 -380.4683 2.5791801 3.0501809 2.709384 1.9779754 -380.4683 0 1231000 -380.46831 -380.46831 -0.7344812 -1.6306884 0.62539467 -1.1981499 -380.46831 0 1231100 -380.46831 -380.46831 -0.56709127 -1.0914537 0.40519209 -1.0150122 -380.46831 0 1231200 -380.46831 -380.46831 0.18647328 0.18787137 -0.2842313 0.65577977 -380.46831 0 1231300 -380.46831 -380.46831 -0.020847526 -0.015833424 -0.016351007 -0.030358146 -380.46831 0 1231374 -380.46831 -380.46831 -0.00021594656 -0.0002127527 -0.00015676429 -0.00027832269 -380.46831 0 Loop time of 0.933584 on 1 procs for 540 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.468114982 -380.468306051 -380.468306051 Force two-norm initial, final = 0.485786 3.35701e-07 Force max component initial, final = 0.39052 2.43058e-07 Final line search alpha, max atom move = 1 2.43058e-07 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82747 | 0.82747 | 0.82747 | 0.0 | 88.63 Neigh | 0.020668 | 0.020668 | 0.020668 | 0.0 | 2.21 Comm | 0.021687 | 0.021687 | 0.021687 | 0.0 | 2.32 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.01 Modify | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.06 Other | | 0.06308 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 1231374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231374 -380.46028 -380.46028 63.941029 322.74982 -310.23991 179.31318 -380.46028 0 1231400 -380.46047 -380.46047 1.5732224 0.11051858 7.5292678 -2.9201191 -380.46047 0 1231500 -380.46048 -380.46048 -4.6952904 -7.0091691 -4.8898641 -2.1868381 -380.46048 0 1231600 -380.46048 -380.46048 -10.019546 -9.4968209 -11.998161 -8.5636554 -380.46048 0 1231700 -380.46049 -380.46049 1.1039332 1.1433225 1.1209483 1.0475289 -380.46049 0 1231800 -380.46049 -380.46049 -0.017890742 -0.037636209 -0.02603879 0.010002772 -380.46049 0 1231900 -380.46049 -380.46049 -0.00088535477 -2.649542e-05 0.0013804391 -0.004010008 -380.46049 0 1232000 -380.46049 -380.46049 -9.5332461e-07 -1.8428555e-06 -1.4326034e-06 4.1548503e-07 -380.46049 0 1232100 -380.46049 -380.46049 5.1300235e-08 1.629334e-07 -1.0777962e-07 9.874693e-08 -380.46049 0 1232200 -380.46049 -380.46049 -1.1995268e-08 -2.8563124e-08 -4.743118e-08 4.0008501e-08 -380.46049 0 1232228 -380.46049 -380.46049 1.6986774e-08 1.5364358e-08 5.1848254e-09 3.0411139e-08 -380.46049 0 Loop time of 1.43508 on 1 procs for 854 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.460282626 -380.460485407 -380.460485407 Force two-norm initial, final = 0.42252 3.02226e-11 Force max component initial, final = 0.281874 2.65586e-11 Final line search alpha, max atom move = 1 2.65586e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2914 | 1.2914 | 1.2914 | 0.0 | 89.99 Neigh | 0.011917 | 0.011917 | 0.011917 | 0.0 | 0.83 Comm | 0.032625 | 0.032625 | 0.032625 | 0.0 | 2.27 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.06 Other | | 0.09809 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 1232228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232228 -380.42983 -380.42983 42.69494 190.2614 -276.90323 214.72665 -380.42983 0 1232300 -380.43005 -380.43005 -0.75380033 -3.9920433 0.65848506 1.0721572 -380.43005 0 1232400 -380.43006 -380.43006 0.2199929 0.52874872 0.017378929 0.11385103 -380.43006 0 1232500 -380.43006 -380.43006 0.16037628 -0.047605339 0.40218342 0.12655077 -380.43006 0 1232600 -380.43006 -380.43006 1.0643326e-06 0.00040296421 -0.015112724 0.014712952 -380.43006 0 1232700 -380.43006 -380.43006 0.0013243173 -4.628991e-05 -0.0010554474 0.0050746893 -380.43006 0 1232800 -380.43006 -380.43006 1.9331879e-06 5.3135291e-06 3.4848919e-05 -3.4362884e-05 -380.43006 0 1232900 -380.43006 -380.43006 -6.5422191e-06 -5.7330051e-06 -8.1461903e-06 -5.7474619e-06 -380.43006 0 1233000 -380.43006 -380.43006 -8.2168849e-09 -1.1814576e-08 -1.4402536e-08 1.5664573e-09 -380.43006 0 1233100 -380.43006 -380.43006 1.2509589e-09 -9.0098745e-10 4.5400877e-09 1.1377631e-10 -380.43006 0 1233122 -380.43006 -380.43006 4.0437229e-09 -6.5305369e-09 6.4190295e-09 1.2242676e-08 -380.43006 0 Loop time of 1.4864 on 1 procs for 894 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.429827916 -380.43006446 -380.43006446 Force two-norm initial, final = 0.350472 1.35135e-11 Force max component initial, final = 0.24185 1.0692e-11 Final line search alpha, max atom move = 1 1.0692e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3285 | 1.3285 | 1.3285 | 0.0 | 89.38 Neigh | 0.023699 | 0.023699 | 0.023699 | 0.0 | 1.59 Comm | 0.03386 | 0.03386 | 0.03386 | 0.0 | 2.28 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.01 Modify | 0.00090313 | 0.00090313 | 0.00090313 | 0.0 | 0.06 Other | | 0.0992 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 1233122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233122 -380.37874 -380.37874 33.918409 63.788255 -216.53647 254.50344 -380.37874 0 1233200 -380.37902 -380.37902 -2.8296359 0.19050596 -4.0061137 -4.6732999 -380.37902 0 1233300 -380.37902 -380.37902 -0.19291867 -0.22575886 -0.19401388 -0.15898327 -380.37902 0 1233400 -380.37902 -380.37902 -0.010284166 0.0019011355 0.0036664168 -0.036420049 -380.37902 0 1233500 -380.37902 -380.37902 -0.0026583249 -0.001866624 -0.001823154 -0.0042851967 -380.37902 0 1233535 -380.37902 -380.37902 4.8078132e-06 9.9747354e-05 -9.1967867e-05 6.6439524e-06 -380.37902 0 Loop time of 0.721369 on 1 procs for 413 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.378743186 -380.379024941 -380.379024941 Force two-norm initial, final = 0.300728 1.33133e-07 Force max component initial, final = 0.222299 8.71268e-08 Final line search alpha, max atom move = 1 8.71268e-08 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63741 | 0.63741 | 0.63741 | 0.0 | 88.36 Neigh | 0.018073 | 0.018073 | 0.018073 | 0.0 | 2.51 Comm | 0.01671 | 0.01671 | 0.01671 | 0.0 | 2.32 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00042868 | 0.00042868 | 0.00042868 | 0.0 | 0.06 Other | | 0.04864 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1233535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233535 -380.30909 -380.30909 19.228706 -67.930428 -149.80393 275.42048 -380.30909 0 1233600 -380.30939 -380.30939 -5.9745113 -6.3683015 -6.095962 -5.4592705 -380.30939 0 1233700 -380.30939 -380.30939 0.35027689 0.26196772 -0.58001541 1.3688784 -380.30939 0 1233800 -380.30939 -380.30939 0.9764738 1.0055785 0.76174434 1.1620985 -380.30939 0 1233900 -380.30939 -380.30939 0.049361344 0.043312749 0.063612945 0.041158339 -380.30939 0 1234000 -380.30939 -380.30939 0.0037807223 0.016722895 0.003840269 -0.0092209965 -380.30939 0 1234100 -380.30939 -380.30939 -1.3004189e-05 6.5005488e-06 1.4136822e-06 -4.6926797e-05 -380.30939 0 1234123 -380.30939 -380.30939 -7.9507941e-05 -1.3454621e-05 -0.00059477502 0.00036970582 -380.30939 0 Loop time of 1.01042 on 1 procs for 588 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.309087504 -380.309392047 -380.309392047 Force two-norm initial, final = 0.284903 6.1599e-07 Force max component initial, final = 0.240581 5.19599e-07 Final line search alpha, max atom move = 1 5.19599e-07 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88889 | 0.88889 | 0.88889 | 0.0 | 87.97 Neigh | 0.029528 | 0.029528 | 0.029528 | 0.0 | 2.92 Comm | 0.023695 | 0.023695 | 0.023695 | 0.0 | 2.35 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.06 Other | | 0.06757 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 1234123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234123 -380.22242 -380.22242 6.747779 -185.53422 -89.166888 294.94444 -380.22242 0 1234200 -380.22279 -380.22279 0.15150039 -4.9353536 4.2144666 1.1753881 -380.22279 0 1234300 -380.22279 -380.22279 -0.024125073 -0.15567012 0.17741341 -0.094118506 -380.22279 0 1234400 -380.22279 -380.22279 0.12505721 0.080398538 0.092772585 0.20200051 -380.22279 0 1234500 -380.22279 -380.22279 0.23528858 0.19000103 0.47288883 0.042975884 -380.22279 0 1234600 -380.22279 -380.22279 0.011386082 -0.010481674 0.073366053 -0.028726134 -380.22279 0 1234700 -380.22279 -380.22279 3.0839724e-05 0.00044998749 0.00028676585 -0.00064423416 -380.22279 0 1234800 -380.22279 -380.22279 2.0477714e-06 1.3415304e-05 1.1070447e-05 -1.8342436e-05 -380.22279 0 1234900 -380.22279 -380.22279 -2.4332008e-09 -5.2507436e-09 -1.0733744e-08 8.6848847e-09 -380.22279 0 1234933 -380.22279 -380.22279 -1.0208787e-08 -4.1347423e-08 2.426169e-08 -1.3540627e-08 -380.22279 0 Loop time of 1.33162 on 1 procs for 810 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.22242473 -380.22279328 -380.22279328 Force two-norm initial, final = 0.319938 4.44636e-11 Force max component initial, final = 0.257645 3.61243e-11 Final line search alpha, max atom move = 1 3.61243e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1943 | 1.1943 | 1.1943 | 0.0 | 89.69 Neigh | 0.016048 | 0.016048 | 0.016048 | 0.0 | 1.21 Comm | 0.03029 | 0.03029 | 0.03029 | 0.0 | 2.27 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00081086 | 0.00081086 | 0.00081086 | 0.0 | 0.06 Other | | 0.08999 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1234933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234933 -380.12013 -380.12013 4.2798325 -287.1858 -43.560564 343.58586 -380.12013 0 1235000 -380.12072 -380.12072 -10.426274 -3.5046966 -22.781729 -4.9923969 -380.12072 0 1235100 -380.12073 -380.12073 0.66067361 1.6986128 0.78015213 -0.49674408 -380.12073 0 1235200 -380.12073 -380.12073 0.069293898 -0.0050575429 -0.6539282 0.86686744 -380.12073 0 1235300 -380.12073 -380.12073 0.18197471 0.20788455 0.32681576 0.01122382 -380.12073 0 1235400 -380.12073 -380.12073 0.07000966 0.036005443 0.069689949 0.10433359 -380.12073 0 1235500 -380.12073 -380.12073 -0.012311525 -0.057748727 -0.065824621 0.086638774 -380.12073 0 1235600 -380.12073 -380.12073 -0.018825548 -0.025516804 0.0096305727 -0.040590412 -380.12073 0 1235700 -380.12073 -380.12073 -3.0843618e-05 0.00052650439 -0.00038861782 -0.00023041742 -380.12073 0 1235800 -380.12073 -380.12073 -9.6922961e-07 -1.1592023e-06 -4.4181363e-07 -1.3066729e-06 -380.12073 0 1235900 -380.12073 -380.12073 -8.6057835e-10 -2.8432004e-09 -5.3589096e-10 7.9735629e-10 -380.12073 0 1236000 -380.12073 -380.12073 1.4521631e-10 1.337303e-09 3.607652e-09 -4.5093061e-09 -380.12073 0 1236096 -380.12073 -380.12073 -7.2467729e-09 -1.1254851e-09 -2.834961e-09 -1.7779873e-08 -380.12073 0 Loop time of 1.97415 on 1 procs for 1163 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.120131233 -380.120729354 -380.120729354 Force two-norm initial, final = 0.401327 1.62184e-11 Force max component initial, final = 0.300142 1.55291e-11 Final line search alpha, max atom move = 1 1.55291e-11 Iterations, force evaluations = 1163 2326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7674 | 1.7674 | 1.7674 | 0.0 | 89.53 Neigh | 0.025446 | 0.025446 | 0.025446 | 0.0 | 1.29 Comm | 0.045194 | 0.045194 | 0.045194 | 0.0 | 2.29 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.01 Modify | 0.0011902 | 0.0011902 | 0.0011902 | 0.0 | 0.06 Other | | 0.1347 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 1236096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236096 -380.00432 -380.00432 -5.7392991 -407.93598 -22.838216 413.5563 -380.00432 0 1236100 -380.00508 -380.00508 -329.27131 -264.77725 -364.5852 -358.45149 -380.00508 0 1236200 -380.00538 -380.00538 -7.571838 -9.6003472 -6.8752331 -6.2399337 -380.00538 0 1236300 -380.00539 -380.00539 0.15471809 1.4868337 -0.17039646 -0.85228301 -380.00539 0 1236400 -380.00539 -380.00539 1.1760955 0.97348471 0.96252326 1.5922784 -380.00539 0 1236500 -380.00539 -380.00539 0.0030329175 -0.00087267424 -0.0052084114 0.015179838 -380.00539 0 1236600 -380.00539 -380.00539 0.00059167126 -0.00010431427 0.0015032733 0.00037605472 -380.00539 0 1236700 -380.00539 -380.00539 1.3182991e-06 1.0678823e-06 1.8893113e-06 9.9770378e-07 -380.00539 0 1236800 -380.00539 -380.00539 6.0156913e-09 1.2518651e-07 -1.6949108e-07 6.2351645e-08 -380.00539 0 1236863 -380.00539 -380.00539 2.5827438e-09 2.4973708e-09 8.3913594e-10 4.4117245e-09 -380.00539 0 Loop time of 1.31962 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 = -380.00432077 -380.005385484 -380.005385484 Force two-norm initial, final = 0.519768 4.91411e-12 Force max component initial, final = 0.361274 3.8532e-12 Final line search alpha, max atom move = 1 3.8532e-12 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1622 | 1.1622 | 1.1622 | 0.0 | 88.07 Neigh | 0.039004 | 0.039004 | 0.039004 | 0.0 | 2.96 Comm | 0.030644 | 0.030644 | 0.030644 | 0.0 | 2.32 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.01 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.06 Other | | 0.08676 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 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 : 1236863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236863 -380.06392 -380.06392 24.445318 5.5665654 265.70883 -197.93944 -380.06392 0 1236900 -380.06416 -380.06416 1.1163013 18.370248 -10.367744 -4.6536001 -380.06416 0 1237000 -380.06417 -380.06417 -1.2295891 -0.15063797 0.65120179 -4.1893312 -380.06417 0 1237100 -380.06417 -380.06417 0.35793538 1.0072217 0.96824766 -0.9016632 -380.06417 0 1237200 -380.06417 -380.06417 0.5990311 0.090211871 0.12905692 1.5778245 -380.06417 0 1237300 -380.06417 -380.06417 -0.0021474219 -0.0054799138 -0.01161509 0.010652738 -380.06417 0 1237400 -380.06417 -380.06417 -0.00093029781 -0.0012663651 -0.0006977661 -0.0008267622 -380.06417 0 1237500 -380.06417 -380.06417 1.1247285e-05 4.8289739e-05 1.6430681e-05 -3.0978566e-05 -380.06417 0 1237600 -380.06417 -380.06417 -6.8190385e-08 -4.7491618e-08 1.7227964e-07 -3.2935918e-07 -380.06417 0 1237700 -380.06417 -380.06417 2.0784594e-09 -3.7860507e-10 1.0743489e-09 5.5396345e-09 -380.06417 0 1237702 -380.06417 -380.06417 4.6913858e-09 1.9100164e-08 -2.8199951e-09 -2.2060119e-09 -380.06417 0 Loop time of 1.46246 on 1 procs for 839 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.063923748 -380.064171052 -380.064171052 Force two-norm initial, final = 0.29431 1.79505e-11 Force max component initial, final = 0.232124 1.66865e-11 Final line search alpha, max atom move = 1 1.66865e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2853 | 1.2853 | 1.2853 | 0.0 | 87.88 Neigh | 0.044087 | 0.044087 | 0.044087 | 0.0 | 3.01 Comm | 0.034226 | 0.034226 | 0.034226 | 0.0 | 2.34 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.01 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.06 Other | | 0.09779 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 Neighbor list builds = 66 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1237702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237702 -379.9477 -379.9477 10.37984 -449.34587 41.43898 439.04641 -379.9477 0 1237800 -379.94897 -379.94897 12.28889 15.257626 7.5800859 14.028958 -379.94897 0 1237900 -379.94897 -379.94897 0.33950582 0.1681472 -0.72285704 1.5732273 -379.94897 0 1238000 -379.94897 -379.94897 -0.28315605 -0.63069961 -0.29606069 0.077292151 -379.94897 0 1238100 -379.94897 -379.94897 -0.084795001 0.07581555 -0.40436387 0.074163316 -379.94897 0 1238200 -379.94897 -379.94897 0.04548702 0.02973709 0.061891117 0.044832853 -379.94897 0 1238212 -379.94897 -379.94897 -0.0021974306 -0.011394232 0.0040366119 0.00076532815 -379.94897 0 Loop time of 0.900348 on 1 procs for 510 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.947695454 -379.948971717 -379.948971717 Force two-norm initial, final = 0.563441 1.40981e-05 Force max component initial, final = 0.392553 9.95764e-06 Final line search alpha, max atom move = 1 9.95764e-06 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79377 | 0.79377 | 0.79377 | 0.0 | 88.16 Neigh | 0.025349 | 0.025349 | 0.025349 | 0.0 | 2.82 Comm | 0.020761 | 0.020761 | 0.020761 | 0.0 | 2.31 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.06 Other | | 0.05979 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 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 : 1238212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238212 -379.82709 -379.82709 60.917781 -384.37194 72.142385 494.9829 -379.82709 0 1238300 -379.82888 -379.82888 -2.5950426 -6.6022332 -13.6805 12.497605 -379.82888 0 1238400 -379.82889 -379.82889 1.9449496 3.3574323 0.67618179 1.8012346 -379.82889 0 1238500 -379.82889 -379.82889 0.041702723 0.048443653 0.028265437 0.048399077 -379.82889 0 1238526 -379.82889 -379.82889 0.073210607 0.11651143 0.020121224 0.082999165 -379.82889 0 Loop time of 0.571417 on 1 procs for 314 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.82708914 -379.828886197 -379.828886197 Force two-norm initial, final = 0.570045 0.000146117 Force max component initial, final = 0.432439 0.000101827 Final line search alpha, max atom move = 1 0.000101827 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48297 | 0.48297 | 0.48297 | 0.0 | 84.52 Neigh | 0.036774 | 0.036774 | 0.036774 | 0.0 | 6.44 Comm | 0.014273 | 0.014273 | 0.014273 | 0.0 | 2.50 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.07 Other | | 0.03696 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 1238526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238526 -379.7116 -379.7116 129.72393 -238.04159 101.22586 525.98753 -379.7116 0 1238600 -379.71373 -379.71373 10.12427 9.8977621 8.6649806 11.810066 -379.71373 0 1238700 -379.71375 -379.71375 -0.43500915 -0.89682211 0.25354176 -0.66174711 -379.71375 0 1238800 -379.71375 -379.71375 -0.2803361 -0.503911 -0.36847313 0.03137582 -379.71375 0 1238835 -379.71375 -379.71375 -0.066821554 -0.096798502 -0.08782962 -0.015836541 -379.71375 0 Loop time of 0.559426 on 1 procs for 309 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.711604822 -379.713748119 -379.713748119 Force two-norm initial, final = 0.535374 0.000124662 Force max component initial, final = 0.459571 8.46054e-05 Final line search alpha, max atom move = 1 8.46054e-05 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46916 | 0.46916 | 0.46916 | 0.0 | 83.86 Neigh | 0.040393 | 0.040393 | 0.040393 | 0.0 | 7.22 Comm | 0.013996 | 0.013996 | 0.013996 | 0.0 | 2.50 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 Modify | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 0.07 Other | | 0.03543 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35915 ave 35915 max 35915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35915 Ave neighs/atom = 309.612 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 : 1238835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238835 -379.61107 -379.61107 163.68635 -129.10664 103.21701 516.94868 -379.61107 0 1238900 -379.61312 -379.61312 18.344691 40.782844 -10.545132 24.796359 -379.61312 0 1239000 -379.61314 -379.61314 -0.69730588 2.0626573 -3.6406193 -0.51395569 -379.61314 0 1239100 -379.61314 -379.61314 3.9497944 3.9765031 3.6136277 4.2592523 -379.61314 0 1239200 -379.61314 -379.61314 -1.4942365 -1.9074893 -1.4216929 -1.1535274 -379.61314 0 1239300 -379.61314 -379.61314 -0.011358267 -0.037549816 0.013366312 -0.0098912969 -379.61314 0 1239374 -379.61314 -379.61314 -0.0077336865 0.010191381 -0.024710051 -0.0086823885 -379.61314 0 Loop time of 0.938813 on 1 procs for 539 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.611073694 -379.613142511 -379.613142511 Force two-norm initial, final = 0.496393 2.57168e-05 Force max component initial, final = 0.451755 2.15975e-05 Final line search alpha, max atom move = 1 2.15975e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81411 | 0.81411 | 0.81411 | 0.0 | 86.72 Neigh | 0.041154 | 0.041154 | 0.041154 | 0.0 | 4.38 Comm | 0.022279 | 0.022279 | 0.022279 | 0.0 | 2.37 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.06 Other | | 0.0606 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35907 ave 35907 max 35907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35907 Ave neighs/atom = 309.543 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 : 1239374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239374 -379.53154 -379.53154 113.00416 -189.18973 84.007634 444.19458 -379.53154 0 1239400 -379.53279 -379.53279 -87.379596 -49.150463 -130.98298 -82.005347 -379.53279 0 1239500 -379.53294 -379.53294 3.3683848 3.8394882 2.394581 3.8710853 -379.53294 0 1239600 -379.53294 -379.53294 -0.42849246 1.3766332 -0.039432842 -2.6226778 -379.53294 0 1239700 -379.53294 -379.53294 0.59089329 0.56201808 0.6914202 0.5192416 -379.53294 0 1239800 -379.53294 -379.53294 -0.028015363 -0.064719256 -0.092203751 0.072876919 -379.53294 0 1239869 -379.53294 -379.53294 0.03478311 0.04519536 0.048213014 0.010940956 -379.53294 0 Loop time of 0.899239 on 1 procs for 495 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.531535084 -379.532942667 -379.532942667 Force two-norm initial, final = 0.442975 5.93609e-05 Force max component initial, final = 0.388267 4.21482e-05 Final line search alpha, max atom move = 1 4.21482e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77571 | 0.77571 | 0.77571 | 0.0 | 86.26 Neigh | 0.042743 | 0.042743 | 0.042743 | 0.0 | 4.75 Comm | 0.021542 | 0.021542 | 0.021542 | 0.0 | 2.40 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00053668 | 0.00053668 | 0.00053668 | 0.0 | 0.06 Other | | 0.05857 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 1239869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239869 -379.47318 -379.47318 26.393105 -326.98505 66.9478 339.21657 -379.47318 0 1239900 -379.47381 -379.47381 16.319984 4.4378521 29.964165 14.557936 -379.47381 0 1240000 -379.47387 -379.47387 -0.56474345 1.7024875 -4.7232445 1.3265266 -379.47387 0 1240100 -379.47387 -379.47387 0.085882793 -0.011308035 0.20473066 0.064225751 -379.47387 0 1240200 -379.47387 -379.47387 0.017171476 0.063246987 -0.025401516 0.013668958 -379.47387 0 1240300 -379.47387 -379.47387 7.1944184e-06 -0.00020037814 0.00015885389 6.3107499e-05 -379.47387 0 1240400 -379.47387 -379.47387 3.0018004e-08 1.0923435e-07 -2.1889571e-07 1.9971537e-07 -379.47387 0 1240500 -379.47387 -379.47387 -2.2199617e-08 -7.900271e-09 -2.8120452e-08 -3.057813e-08 -379.47387 0 1240600 -379.47387 -379.47387 5.0802773e-09 9.5300472e-09 1.3277709e-08 -7.5669243e-09 -379.47387 0 1240614 -379.47387 -379.47387 -5.6140925e-10 5.0567927e-10 5.649544e-10 -2.7548614e-09 -379.47387 0 Loop time of 1.31556 on 1 procs for 745 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.473184609 -379.473873987 -379.473873987 Force two-norm initial, final = 0.421767 3.01178e-12 Force max component initial, final = 0.296565 2.40819e-12 Final line search alpha, max atom move = 1 2.40819e-12 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1628 | 1.1628 | 1.1628 | 0.0 | 88.39 Neigh | 0.034431 | 0.034431 | 0.034431 | 0.0 | 2.62 Comm | 0.030112 | 0.030112 | 0.030112 | 0.0 | 2.29 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.01 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.06 Other | | 0.08722 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 Neighbor list builds = 48 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1240614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240614 -379.43675 -379.43675 29.609399 -240.67826 51.284048 278.22241 -379.43675 0 1240700 -379.4371 -379.4371 -2.4430593 -2.4213324 7.248122 -12.155967 -379.4371 0 1240800 -379.4371 -379.4371 -0.30011376 -1.821388 -1.7059242 2.626971 -379.4371 0 1240900 -379.4371 -379.4371 -0.02704701 -0.11396912 -0.18826806 0.22109614 -379.4371 0 1241000 -379.4371 -379.4371 0.10038604 0.09300195 0.083501266 0.1246549 -379.4371 0 1241100 -379.4371 -379.4371 -2.1370491e-06 7.1181626e-05 -0.00015508628 7.7493505e-05 -379.4371 0 1241200 -379.4371 -379.4371 8.944622e-06 3.0470632e-06 -8.2670522e-06 3.2053855e-05 -379.4371 0 1241300 -379.4371 -379.4371 -2.2814925e-10 2.5712628e-08 2.5247812e-08 -5.1644888e-08 -379.4371 0 1241400 -379.4371 -379.4371 -4.9740264e-09 2.4531048e-08 -2.1487443e-08 -1.7965684e-08 -379.4371 0 1241425 -379.4371 -379.4371 -1.2718658e-09 8.8373333e-10 3.8476982e-09 -8.5470291e-09 -379.4371 0 Loop time of 1.37925 on 1 procs for 811 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.436748769 -379.437104494 -379.437104494 Force two-norm initial, final = 0.327457 9.03018e-12 Force max component initial, final = 0.243267 7.47247e-12 Final line search alpha, max atom move = 1 7.47247e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2295 | 1.2295 | 1.2295 | 0.0 | 89.14 Neigh | 0.026839 | 0.026839 | 0.026839 | 0.0 | 1.95 Comm | 0.031177 | 0.031177 | 0.031177 | 0.0 | 2.26 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00087786 | 0.00087786 | 0.00087786 | 0.0 | 0.06 Other | | 0.0907 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 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 : 1241425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241425 -379.42513 -379.42513 74.276205 -32.87116 31.453919 224.24586 -379.42513 0 1241500 -379.42529 -379.42529 18.561547 2.5545328 38.753046 14.377061 -379.42529 0 1241600 -379.42529 -379.42529 0.78871481 0.93623543 0.40501095 1.024898 -379.42529 0 1241700 -379.42529 -379.42529 -0.00085959452 -0.041579705 0.043905975 -0.0049050539 -379.42529 0 1241800 -379.42529 -379.42529 -6.1589311e-05 -0.00037317994 -0.0003945555 0.00058296751 -379.42529 0 1241900 -379.42529 -379.42529 -6.5289867e-08 1.3556535e-06 -3.6744502e-06 2.1229271e-06 -379.42529 0 1242000 -379.42529 -379.42529 2.6748514e-08 2.9001557e-08 3.6595002e-08 1.4648982e-08 -379.42529 0 1242031 -379.42529 -379.42529 -8.4949827e-09 -6.7524885e-09 -6.9417586e-09 -1.1790701e-08 -379.42529 0 Loop time of 1.05606 on 1 procs for 606 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.425127097 -379.42529084 -379.42529084 Force two-norm initial, final = 0.201539 1.38449e-11 Force max component initial, final = 0.196091 1.031e-11 Final line search alpha, max atom move = 1 1.031e-11 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94149 | 0.94149 | 0.94149 | 0.0 | 89.15 Neigh | 0.019934 | 0.019934 | 0.019934 | 0.0 | 1.89 Comm | 0.023818 | 0.023818 | 0.023818 | 0.0 | 2.26 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.06 Other | | 0.07 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 29 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 : 1242031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242031 -379.43939 -379.43939 104.63608 173.48748 7.8916903 132.52906 -379.43939 0 1242100 -379.43944 -379.43944 0.93676495 -0.17306928 -0.2265397 3.2099038 -379.43944 0 1242200 -379.43944 -379.43944 0.025127148 -0.084201718 -0.011801331 0.17138449 -379.43944 0 1242300 -379.43944 -379.43944 -0.0014502055 -0.0035729098 0.0091510942 -0.0099288009 -379.43944 0 1242400 -379.43944 -379.43944 0.00011136035 0.00022601587 -2.9513698e-05 0.00013757886 -379.43944 0 1242500 -379.43944 -379.43944 2.2473248e-09 1.6585853e-07 1.3615537e-07 -2.9527192e-07 -379.43944 0 1242583 -379.43944 -379.43944 -9.2628007e-09 -6.5261897e-09 -1.074376e-08 -1.0518452e-08 -379.43944 0 Loop time of 0.979598 on 1 procs for 552 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.439390639 -379.439443494 -379.439443494 Force two-norm initial, final = 0.191832 1.60498e-11 Force max component initial, final = 0.151721 9.39713e-12 Final line search alpha, max atom move = 1 9.39713e-12 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87984 | 0.87984 | 0.87984 | 0.0 | 89.82 Neigh | 0.01179 | 0.01179 | 0.01179 | 0.0 | 1.20 Comm | 0.021673 | 0.021673 | 0.021673 | 0.0 | 2.21 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.01 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.06 Other | | 0.06557 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 1242583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242583 -379.47815 -379.47815 79.963659 285.9863 -18.521468 -27.573854 -379.47815 0 1242600 -379.47829 -379.47829 -32.955854 -58.078442 -17.700723 -23.088396 -379.47829 0 1242700 -379.47831 -379.47831 -2.1465587 -7.4276606 -0.11277013 1.1007548 -379.47831 0 1242800 -379.47832 -379.47832 -0.93699077 1.1995635 0.69747825 -4.708014 -379.47832 0 1242900 -379.47832 -379.47832 0.65097739 0.55703414 1.4064635 -0.010565502 -379.47832 0 1243000 -379.47832 -379.47832 0.070394138 0.075134776 0.031857443 0.10419019 -379.47832 0 1243100 -379.47832 -379.47832 -3.2523902e-05 -0.00010582046 -0.00028267547 0.00029092422 -379.47832 0 1243200 -379.47832 -379.47832 -1.6428896e-05 -1.7414675e-05 -1.4121556e-05 -1.7750456e-05 -379.47832 0 1243300 -379.47832 -379.47832 2.9388631e-08 1.7180158e-07 -8.3900267e-07 7.5536698e-07 -379.47832 0 1243351 -379.47832 -379.47832 1.0393577e-07 2.6018794e-07 -4.4890333e-08 9.6509709e-08 -379.47832 0 Loop time of 1.47346 on 1 procs for 768 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.478148922 -379.478317782 -379.478317782 Force two-norm initial, final = 0.254987 2.46753e-10 Force max component initial, final = 0.250127 2.2753e-10 Final line search alpha, max atom move = 1 2.2753e-10 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3167 | 1.3167 | 1.3167 | 0.0 | 89.36 Neigh | 0.020674 | 0.020674 | 0.020674 | 0.0 | 1.40 Comm | 0.033197 | 0.033197 | 0.033197 | 0.0 | 2.25 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.02 Modify | 0.00093937 | 0.00093937 | 0.00093937 | 0.0 | 0.06 Other | | 0.1017 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 1243351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243351 -379.54005 -379.54005 -45.259416 191.60122 -53.281221 -274.09825 -379.54005 0 1243400 -379.54097 -379.54097 -2.8147627 -5.9410435 3.8940502 -6.3972946 -379.54097 0 1243500 -379.54102 -379.54102 -1.5470342 -0.80868147 -6.5670362 2.7346149 -379.54102 0 1243600 -379.54103 -379.54103 -0.19958322 1.6141693 -2.0037497 -0.20916927 -379.54103 0 1243700 -379.54103 -379.54103 -0.13400781 -0.43505424 -0.97993706 1.0129679 -379.54103 0 1243800 -379.54103 -379.54103 0.004071481 -0.0038282982 0.00035630711 0.015686434 -379.54103 0 1243900 -379.54103 -379.54103 0.00062979801 0.0051891275 0.00032886544 -0.0036285989 -379.54103 0 1244000 -379.54103 -379.54103 9.2992596e-06 -1.9950656e-05 2.4953532e-05 2.2894903e-05 -379.54103 0 1244053 -379.54103 -379.54103 -2.3706035e-06 -2.4157653e-06 -2.4448514e-06 -2.2511937e-06 -379.54103 0 Loop time of 1.21787 on 1 procs for 702 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.540047371 -379.541026894 -379.541026894 Force two-norm initial, final = 0.308821 4.27418e-09 Force max component initial, final = 0.239731 2.13803e-09 Final line search alpha, max atom move = 1 2.13803e-09 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0732 | 1.0732 | 1.0732 | 0.0 | 88.12 Neigh | 0.037207 | 0.037207 | 0.037207 | 0.0 | 3.06 Comm | 0.028182 | 0.028182 | 0.028182 | 0.0 | 2.31 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.06 Other | | 0.07836 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244053 -379.62695 -379.62695 -200.96414 17.03678 -91.513088 -528.41612 -379.62695 0 1244100 -379.62935 -379.62935 -37.222422 -42.776385 -26.516135 -42.374748 -379.62935 0 1244200 -379.62948 -379.62948 0.48446754 -1.1780597 -3.2579438 5.889406 -379.62948 0 1244300 -379.62948 -379.62948 5.03908 4.9691566 4.1843352 5.9637482 -379.62948 0 1244400 -379.62948 -379.62948 0.89607341 1.2691619 1.187952 0.23110631 -379.62948 0 1244500 -379.62948 -379.62948 -0.0032207792 -0.018434426 -0.017313599 0.026085687 -379.62948 0 1244600 -379.62948 -379.62948 -0.0031453327 0.0014388953 -0.013542257 0.0026673634 -379.62948 0 1244700 -379.62948 -379.62948 0.00038637323 0.00056169469 0.00033387498 0.00026355001 -379.62948 0 1244800 -379.62948 -379.62948 3.4298881e-09 -7.3718664e-08 -4.7639752e-08 1.3164808e-07 -379.62948 0 1244875 -379.62948 -379.62948 -1.0802367e-08 -5.4877964e-09 -9.8519034e-09 -1.7067402e-08 -379.62948 0 Loop time of 1.55184 on 1 procs for 822 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.626946288 -379.629483266 -379.629483266 Force two-norm initial, final = 0.489528 2.02403e-11 Force max component initial, final = 0.46208 1.4925e-11 Final line search alpha, max atom move = 1 1.4925e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3248 | 1.3248 | 1.3248 | 0.0 | 85.37 Neigh | 0.089514 | 0.089514 | 0.089514 | 0.0 | 5.77 Comm | 0.037384 | 0.037384 | 0.037384 | 0.0 | 2.41 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00088716 | 0.00088716 | 0.00088716 | 0.0 | 0.06 Other | | 0.09909 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 Neighbor list builds = 116 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244875 -379.73872 -379.73872 -216.74845 84.476555 -98.61821 -636.10368 -379.73872 0 1244900 -379.74155 -379.74155 -184.93285 -337.15689 -122.09081 -95.550865 -379.74155 0 1245000 -379.7419 -379.7419 -36.129977 -46.193645 -49.2738 -12.922485 -379.7419 0 1245100 -379.74192 -379.74192 4.9713301 11.587008 9.0895313 -5.7625487 -379.74192 0 1245200 -379.74192 -379.74192 -0.65338601 0.98575301 0.54277689 -3.4886879 -379.74192 0 1245300 -379.74192 -379.74192 0.090180442 0.089991897 0.084958539 0.09559089 -379.74192 0 1245400 -379.74192 -379.74192 -0.00018213039 -0.0037438262 4.3637117e-05 0.0031537979 -379.74192 0 1245500 -379.74192 -379.74192 -3.4389348e-05 -2.3565117e-05 -9.3603121e-05 1.4000196e-05 -379.74192 0 1245600 -379.74192 -379.74192 -3.2028713e-06 -2.1830864e-06 -2.4509817e-06 -4.9745457e-06 -379.74192 0 1245700 -379.74192 -379.74192 -1.5030299e-08 -4.2094549e-09 -1.8162957e-08 -2.2718485e-08 -379.74192 0 1245800 -379.74192 -379.74192 2.2969933e-09 3.3058932e-10 2.1130488e-09 4.4473419e-09 -379.74192 0 1245856 -379.74192 -379.74192 -2.4456918e-10 3.5195081e-10 4.0386186e-11 -1.1260445e-09 -379.74192 0 Loop time of 1.86218 on 1 procs for 981 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.738722349 -379.741920379 -379.741920379 Force two-norm initial, final = 0.590624 1.788e-12 Force max component initial, final = 0.556049 9.84394e-13 Final line search alpha, max atom move = 1 9.84394e-13 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5483 | 1.5483 | 1.5483 | 0.0 | 83.14 Neigh | 0.15283 | 0.15283 | 0.15283 | 0.0 | 8.21 Comm | 0.046112 | 0.046112 | 0.046112 | 0.0 | 2.48 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.01 Modify | 0.0011256 | 0.0011256 | 0.0011256 | 0.0 | 0.06 Other | | 0.1136 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35899 ave 35899 max 35899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35899 Ave neighs/atom = 309.474 Neighbor list builds = 202 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1245856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245856 -379.86677 -379.86677 -126.72091 295.09364 -72.689221 -602.56716 -379.86677 0 1245900 -379.86929 -379.86929 -6.4301464 -5.0228211 -17.438486 3.1708682 -379.86929 0 1246000 -379.86943 -379.86943 10.720609 14.63537 5.1265976 12.399859 -379.86943 0 1246100 -379.86944 -379.86944 -2.2152404 -1.2700398 -1.3457873 -4.0298942 -379.86944 0 1246200 -379.86944 -379.86944 0.26434923 -0.21377498 0.04942739 0.95739528 -379.86944 0 1246300 -379.86944 -379.86944 0.0052911503 0.14327845 -0.065049691 -0.062355304 -379.86944 0 1246400 -379.86944 -379.86944 0.023596627 0.040024337 0.0089646362 0.021800908 -379.86944 0 1246500 -379.86944 -379.86944 0.00015358669 0.00023370005 0.00085654187 -0.00062948184 -379.86944 0 1246600 -379.86944 -379.86944 1.2250194e-06 -3.9229325e-05 4.3075232e-05 -1.70849e-07 -379.86944 0 1246700 -379.86944 -379.86944 -1.4983903e-07 -8.0703675e-08 -2.1238391e-07 -1.564295e-07 -379.86944 0 1246740 -379.86944 -379.86944 2.8182767e-09 -3.8101155e-09 2.857783e-09 9.4071627e-09 -379.86944 0 Loop time of 1.58911 on 1 procs for 884 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.866765909 -379.869436346 -379.869436346 Force two-norm initial, final = 0.610707 1.50548e-11 Force max component initial, final = 0.52655 8.22167e-12 Final line search alpha, max atom move = 1 8.22167e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3823 | 1.3823 | 1.3823 | 0.0 | 86.99 Neigh | 0.068661 | 0.068661 | 0.068661 | 0.0 | 4.32 Comm | 0.037064 | 0.037064 | 0.037064 | 0.0 | 2.33 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.01 Modify | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 0.06 Other | | 0.09998 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 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 : 1246740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246740 -379.99793 -379.99793 -18.120668 471.37124 -33.562989 -492.17025 -379.99793 0 1246800 -379.99963 -379.99963 -13.785731 -18.895034 -10.204369 -12.257791 -379.99963 0 1246900 -379.99967 -379.99967 3.2037509 7.2966937 4.6605947 -2.3460357 -379.99967 0 1247000 -379.99967 -379.99967 -0.36404582 -0.31736844 -0.32046522 -0.45430381 -379.99967 0 1247091 -379.99967 -379.99967 -0.0064114375 0.00014225498 -0.0059693397 -0.013407228 -379.99967 0 Loop time of 0.688795 on 1 procs for 351 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.99792868 -379.999673163 -379.999673163 Force two-norm initial, final = 0.611134 1.44515e-05 Force max component initial, final = 0.429986 1.17158e-05 Final line search alpha, max atom move = 1 1.17158e-05 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5635 | 0.5635 | 0.5635 | 0.0 | 81.81 Neigh | 0.065292 | 0.065292 | 0.065292 | 0.0 | 9.48 Comm | 0.017288 | 0.017288 | 0.017288 | 0.0 | 2.51 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.06 Other | | 0.04226 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1247091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247091 -380.12079 -380.12079 33.928004 480.36918 -10.574037 -368.01113 -380.12079 0 1247100 -380.12157 -380.12157 -252.87175 -207.49587 -267.91114 -283.20824 -380.12157 0 1247200 -380.12174 -380.12174 -3.7732972 -4.2641528 -0.081889942 -6.9738489 -380.12174 0 1247300 -380.12174 -380.12174 0.21615128 0.42701233 -0.23153732 0.45297882 -380.12174 0 1247400 -380.12174 -380.12174 -0.078374873 -0.11680208 -0.064303443 -0.0540191 -380.12174 0 1247500 -380.12174 -380.12174 4.4370065e-06 -1.4955283e-05 -8.4295157e-05 0.00011256146 -380.12174 0 1247600 -380.12174 -380.12174 6.8960065e-08 -2.3308417e-07 9.6851231e-07 -5.2854795e-07 -380.12174 0 1247661 -380.12174 -380.12174 1.1366052e-07 -3.6372574e-07 -2.4442618e-07 9.4913347e-07 -380.12174 0 Loop time of 1.01168 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 = -380.120792322 -380.121741906 -380.121741906 Force two-norm initial, final = 0.538505 9.1645e-10 Force max component initial, final = 0.41964 8.29321e-10 Final line search alpha, max atom move = 1 8.29321e-10 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89133 | 0.89133 | 0.89133 | 0.0 | 88.10 Neigh | 0.031954 | 0.031954 | 0.031954 | 0.0 | 3.16 Comm | 0.023306 | 0.023306 | 0.023306 | 0.0 | 2.30 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.06 Other | | 0.06434 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1247661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247661 -380.22882 -380.22882 36.48215 378.67084 8.4831003 -277.70749 -380.22882 0 1247700 -380.22924 -380.22924 1.3975065 2.1582104 -8.667441 10.70175 -380.22924 0 1247800 -380.22928 -380.22928 0.21638684 0.092394939 0.39792422 0.15884137 -380.22928 0 1247900 -380.22928 -380.22928 -0.022038072 -0.056800125 -0.029179786 0.019865695 -380.22928 0 1248000 -380.22928 -380.22928 -0.0048093274 -0.0066850886 -0.013447392 0.0057044982 -380.22928 0 1248100 -380.22928 -380.22928 4.2265547e-07 -7.7556041e-06 -6.4745742e-06 1.5498145e-05 -380.22928 0 1248200 -380.22928 -380.22928 -6.916968e-08 -3.4464588e-08 -9.2893497e-08 -8.0150954e-08 -380.22928 0 1248284 -380.22928 -380.22928 -2.3578182e-09 -5.8781421e-10 -3.534362e-09 -2.9512783e-09 -380.22928 0 Loop time of 1.11411 on 1 procs for 623 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.228822915 -380.229282423 -380.229282423 Force two-norm initial, final = 0.415998 4.29997e-12 Force max component initial, final = 0.330794 3.08776e-12 Final line search alpha, max atom move = 1 3.08776e-12 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97924 | 0.97924 | 0.97924 | 0.0 | 87.89 Neigh | 0.037021 | 0.037021 | 0.037021 | 0.0 | 3.32 Comm | 0.025366 | 0.025366 | 0.025366 | 0.0 | 2.28 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.06 Other | | 0.0717 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1248284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248284 -380.31924 -380.31924 19.234129 277.19034 53.781719 -273.26967 -380.31924 0 1248300 -380.3195 -380.3195 -18.337408 -28.83114 -50.437836 24.256751 -380.3195 0 1248400 -380.31956 -380.31956 -0.49663582 -0.15744081 -0.55388766 -0.77857899 -380.31956 0 1248500 -380.31956 -380.31956 -0.1164271 -0.11276191 -0.030877229 -0.20564218 -380.31956 0 1248600 -380.31956 -380.31956 -0.017018457 -0.050772507 -0.055669368 0.055386505 -380.31956 0 1248697 -380.31956 -380.31956 0.0062466197 0.012512277 -0.012261784 0.018489366 -380.31956 0 Loop time of 0.757528 on 1 procs for 413 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.319238267 -380.319560346 -380.319560346 Force two-norm initial, final = 0.34685 2.25885e-05 Force max component initial, final = 0.242144 1.61545e-05 Final line search alpha, max atom move = 1 1.61545e-05 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66416 | 0.66416 | 0.66416 | 0.0 | 87.67 Neigh | 0.025991 | 0.025991 | 0.025991 | 0.0 | 3.43 Comm | 0.017364 | 0.017364 | 0.017364 | 0.0 | 2.29 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.0004375 | 0.0004375 | 0.0004375 | 0.0 | 0.06 Other | | 0.04947 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1248697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248697 -380.39145 -380.39145 -10.179094 159.02974 111.89782 -301.46484 -380.39145 0 1248700 -380.39152 -380.39152 -15.133963 -239.32765 129.3489 64.576857 -380.39152 0 1248800 -380.39178 -380.39178 0.45495366 1.8945891 1.1037624 -1.6334906 -380.39178 0 1248900 -380.39178 -380.39178 -0.31255493 -0.6500219 -0.43172294 0.14408005 -380.39178 0 1249000 -380.39178 -380.39178 0.11900991 0.020494784 0.30626724 0.030267694 -380.39178 0 1249100 -380.39178 -380.39178 -1.8734252e-05 -5.8938097e-05 8.4483412e-05 -8.174807e-05 -380.39178 0 1249200 -380.39178 -380.39178 1.4785816e-09 5.2627387e-08 -7.9320995e-08 3.1129353e-08 -380.39178 0 1249299 -380.39178 -380.39178 -1.3999707e-09 -1.2894202e-09 -1.1496088e-09 -1.7608831e-09 -380.39178 0 Loop time of 1.0665 on 1 procs for 602 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.391453596 -380.391783371 -380.391783371 Force two-norm initial, final = 0.316686 4.01264e-12 Force max component initial, final = 0.263347 1.53849e-12 Final line search alpha, max atom move = 1 1.53849e-12 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92915 | 0.92915 | 0.92915 | 0.0 | 87.12 Neigh | 0.044901 | 0.044901 | 0.044901 | 0.0 | 4.21 Comm | 0.024571 | 0.024571 | 0.024571 | 0.0 | 2.30 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.06 Other | | 0.06714 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35962 ave 35962 max 35962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35962 Ave neighs/atom = 310.017 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 : 1249299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249299 -380.44495 -380.44495 -25.974755 31.199104 174.66311 -283.78648 -380.44495 0 1249300 -380.44498 -380.44498 42.324237 26.370713 63.249798 37.352199 -380.44498 0 1249400 -380.44525 -380.44525 -1.7590406 -1.0703578 -4.3350535 0.12828949 -380.44525 0 1249500 -380.44525 -380.44525 0.025296474 0.15372618 0.038908714 -0.11674547 -380.44525 0 1249600 -380.44525 -380.44525 -0.017883821 -0.0043822772 0.0013119509 -0.050581137 -380.44525 0 1249700 -380.44525 -380.44525 -2.5530449e-05 -0.0001538009 -5.4286192e-05 0.00013149574 -380.44525 0 1249800 -380.44525 -380.44525 -1.1202765e-08 -4.0197949e-08 -2.2549742e-08 2.9139396e-08 -380.44525 0 1249805 -380.44525 -380.44525 7.3594421e-08 5.5155018e-08 -4.714628e-09 1.7034287e-07 -380.44525 0 Loop time of 0.929822 on 1 procs for 506 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.444947462 -380.445250058 -380.445250058 Force two-norm initial, final = 0.2955 1.71968e-10 Force max component initial, final = 0.247895 1.4882e-10 Final line search alpha, max atom move = 1 1.4882e-10 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82379 | 0.82379 | 0.82379 | 0.0 | 88.60 Neigh | 0.02386 | 0.02386 | 0.02386 | 0.0 | 2.57 Comm | 0.020808 | 0.020808 | 0.020808 | 0.0 | 2.24 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.06 Other | | 0.06067 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35962 ave 35962 max 35962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35962 Ave neighs/atom = 310.017 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 : 1249805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249805 -380.47843 -380.47843 -21.734703 -85.428482 234.82077 -214.5964 -380.47843 0 1249900 -380.47864 -380.47864 -0.47094505 0.88830571 -2.9844009 0.68325999 -380.47864 0 1250000 -380.47864 -380.47864 -0.42907724 -0.39839141 -0.45283671 -0.4360036 -380.47864 0 1250100 -380.47864 -380.47864 -0.17955464 -0.097770273 -0.35826775 -0.082625887 -380.47864 0 1250200 -380.47864 -380.47864 -0.011396705 -0.058185791 -0.026576931 0.050572608 -380.47864 0 1250300 -380.47864 -380.47864 -0.0010397488 0.0015098979 0.0001909359 -0.0048200804 -380.47864 0 1250400 -380.47864 -380.47864 -0.00078555316 -0.00086888865 -0.0012840863 -0.00020368452 -380.47864 0 1250468 -380.47864 -380.47864 -0.00033023095 -0.00076937598 -0.0008380828 0.00061676593 -380.47864 0 Loop time of 1.19828 on 1 procs for 663 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.478433709 -380.478637309 -380.478637309 Force two-norm initial, final = 0.28989 1.14678e-06 Force max component initial, final = 0.205112 7.31902e-07 Final line search alpha, max atom move = 1 7.31902e-07 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0658 | 1.0658 | 1.0658 | 0.0 | 88.94 Neigh | 0.026246 | 0.026246 | 0.026246 | 0.0 | 2.19 Comm | 0.026791 | 0.026791 | 0.026791 | 0.0 | 2.24 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.01 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.06 Other | | 0.07862 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36010 ave 36010 max 36010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36010 Ave neighs/atom = 310.431 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 : 1250468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250468 -380.49033 -380.49033 -9.7317265 -195.43049 281.01847 -114.78316 -380.49033 0 1250500 -380.49043 -380.49043 6.2412153 7.2735588 8.704667 2.74542 -380.49043 0 1250600 -380.49044 -380.49044 -1.1877775 -0.8806937 -0.45358952 -2.2290493 -380.49044 0 1250700 -380.49044 -380.49044 -0.27271521 0.1721089 0.1494977 -1.1397522 -380.49044 0 1250800 -380.49044 -380.49044 0.18068732 0.2122036 0.23518755 0.094670815 -380.49044 0 1250900 -380.49044 -380.49044 0.0006267217 0.00055646668 0.00064840112 0.0006752973 -380.49044 0 1251000 -380.49044 -380.49044 0.00062793083 0.00068045332 0.00041350284 0.00078983632 -380.49044 0 1251100 -380.49044 -380.49044 5.4600222e-06 -7.2792408e-06 1.9780553e-05 3.8787545e-06 -380.49044 0 1251200 -380.49044 -380.49044 -8.5977368e-09 -1.0261687e-07 2.3060938e-08 5.3762721e-08 -380.49044 0 1251288 -380.49044 -380.49044 -1.7692991e-09 -3.0015623e-09 -1.9043288e-09 -4.0200618e-10 -380.49044 0 Loop time of 1.3876 on 1 procs for 820 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.490327003 -380.490436343 -380.490436343 Force two-norm initial, final = 0.31631 3.66276e-12 Force max component initial, final = 0.245456 2.62208e-12 Final line search alpha, max atom move = 1 2.62208e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2461 | 1.2461 | 1.2461 | 0.0 | 89.80 Neigh | 0.020464 | 0.020464 | 0.020464 | 0.0 | 1.47 Comm | 0.030658 | 0.030658 | 0.030658 | 0.0 | 2.21 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.01 Modify | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 0.06 Other | | 0.0894 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36014 ave 36014 max 36014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36014 Ave neighs/atom = 310.466 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 : 1251288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251288 -380.47919 -380.47919 3.0135464 -278.12455 295.84447 -8.6792816 -380.47919 0 1251300 -380.47926 -380.47926 4.0710629 9.1577976 1.9301579 1.1252333 -380.47926 0 1251400 -380.47926 -380.47926 -2.4300354 -1.5687785 0.54019409 -6.2615219 -380.47926 0 1251500 -380.47926 -380.47926 -0.14760709 -0.3125781 -0.20400086 0.073757674 -380.47926 0 1251600 -380.47926 -380.47926 0.023953494 0.19432713 -0.0043932687 -0.11807338 -380.47926 0 1251700 -380.47926 -380.47926 -0.022549858 -0.024227963 -0.023945651 -0.01947596 -380.47926 0 1251800 -380.47926 -380.47926 0.0033302311 0.0055225457 0.0022405768 0.0022275709 -380.47926 0 1251900 -380.47926 -380.47926 -1.3468582e-05 -1.4186367e-05 -1.8717179e-05 -7.5021999e-06 -380.47926 0 1252000 -380.47926 -380.47926 1.7489472e-07 1.5000332e-06 1.1816143e-06 -2.1569633e-06 -380.47926 0 1252100 -380.47926 -380.47926 -4.5894175e-08 -3.0096438e-08 -3.9415666e-08 -6.817042e-08 -380.47926 0 1252197 -380.47926 -380.47926 -2.5889401e-09 -1.9973113e-09 -2.5658474e-09 -3.2036615e-09 -380.47926 0 Loop time of 1.6056 on 1 procs for 909 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.479185725 -380.479258373 -380.479258373 Force two-norm initial, final = 0.35507 4.39957e-12 Force max component initial, final = 0.258402 2.79821e-12 Final line search alpha, max atom move = 1 2.79821e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4587 | 1.4587 | 1.4587 | 0.0 | 90.85 Neigh | 0.0040727 | 0.0040727 | 0.0040727 | 0.0 | 0.25 Comm | 0.034655 | 0.034655 | 0.034655 | 0.0 | 2.16 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.0009675 | 0.0009675 | 0.0009675 | 0.0 | 0.06 Other | | 0.107 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35994 ave 35994 max 35994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35994 Ave neighs/atom = 310.293 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 : 1252197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252197 -380.44467 -380.44467 -10.339642 -358.02369 249.86305 77.141711 -380.44467 0 1252200 -380.44473 -380.44473 -0.66441127 -2.876448 -6.4435897 7.3268038 -380.44473 0 1252300 -380.44475 -380.44475 0.21442026 -0.59676124 -0.10051452 1.3405366 -380.44475 0 1252400 -380.44475 -380.44475 -0.0049636957 -0.038054479 0.010760602 0.01240279 -380.44475 0 1252500 -380.44475 -380.44475 -0.091788183 -0.076479704 -0.064846618 -0.13403823 -380.44475 0 1252600 -380.44475 -380.44475 -0.0054245065 -0.0044887919 -0.0055027335 -0.0062819943 -380.44475 0 1252700 -380.44475 -380.44475 -8.8140705e-05 -9.5594357e-05 -0.00010828355 -6.0544203e-05 -380.44475 0 1252748 -380.44475 -380.44475 -0.00022343637 0.0003652061 -0.00063669597 -0.00039881925 -380.44475 0 Loop time of 0.966075 on 1 procs for 551 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.444665462 -380.444745507 -380.444745507 Force two-norm initial, final = 0.387448 7.39121e-07 Force max component initial, final = 0.31271 5.55992e-07 Final line search alpha, max atom move = 1 5.55992e-07 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87212 | 0.87212 | 0.87212 | 0.0 | 90.27 Neigh | 0.0081799 | 0.0081799 | 0.0081799 | 0.0 | 0.85 Comm | 0.021247 | 0.021247 | 0.021247 | 0.0 | 2.20 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.06 Other | | 0.06379 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35994 ave 35994 max 35994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35994 Ave neighs/atom = 310.293 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 : 1252748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252748 -380.3889 -380.3889 -27.424663 -419.04795 167.37853 169.39542 -380.3889 0 1252800 -380.38902 -380.38902 -0.44613 2.1787235 -1.5186327 -1.9984808 -380.38902 0 1252900 -380.38902 -380.38902 -3.9971131 -3.6050758 -4.5073859 -3.8788777 -380.38902 0 1253000 -380.38902 -380.38902 -0.90962545 -1.8244214 0.31066027 -1.2151153 -380.38902 0 1253100 -380.38902 -380.38902 -0.010304372 -0.057598566 -0.070389186 0.097074636 -380.38902 0 1253200 -380.38902 -380.38902 0.00031948286 0.0017377521 0.0016637876 -0.0024430911 -380.38902 0 1253300 -380.38902 -380.38902 0.00012389544 0.00033701629 -0.0001130465 0.00014771654 -380.38902 0 1253400 -380.38902 -380.38902 7.3012301e-05 0.0002333706 -1.1176777e-05 -3.1569214e-06 -380.38902 0 1253500 -380.38902 -380.38902 9.8257627e-07 2.369889e-05 -2.1476403e-05 7.2524173e-07 -380.38902 0 1253600 -380.38902 -380.38902 2.5948169e-08 8.5469532e-09 3.6121152e-08 3.3176403e-08 -380.38902 0 1253700 -380.38902 -380.38902 -5.5401329e-09 1.0116838e-08 -1.7766585e-08 -8.9706517e-09 -380.38902 0 1253717 -380.38902 -380.38902 -1.0999348e-09 -3.4075883e-09 -2.2897506e-09 2.3975344e-09 -380.38902 0 Loop time of 1.69513 on 1 procs for 969 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.388900506 -380.389022991 -380.389022991 Force two-norm initial, final = 0.421344 6.40329e-12 Force max component initial, final = 0.366008 2.97708e-12 Final line search alpha, max atom move = 1 2.97708e-12 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5265 | 1.5265 | 1.5265 | 0.0 | 90.05 Neigh | 0.018681 | 0.018681 | 0.018681 | 0.0 | 1.10 Comm | 0.037299 | 0.037299 | 0.037299 | 0.0 | 2.20 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.01 Modify | 0.00099373 | 0.00099373 | 0.00099373 | 0.0 | 0.06 Other | | 0.1115 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35982 ave 35982 max 35982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35982 Ave neighs/atom = 310.19 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 : 1253717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253717 -380.3162 -380.3162 -0.90313303 -423.97174 108.66439 312.59795 -380.3162 0 1253800 -380.31652 -380.31652 1.5370532 10.597234 -1.9402589 -4.0458154 -380.31652 0 1253900 -380.31652 -380.31652 0.96234644 0.62752949 1.985946 0.27356384 -380.31652 0 1254000 -380.31652 -380.31652 -0.0020834886 0.0019927345 0.002184139 -0.010427339 -380.31652 0 1254100 -380.31652 -380.31652 0.00027840763 0.00034841396 0.00020939944 0.00027740948 -380.31652 0 1254200 -380.31652 -380.31652 -1.2779952e-08 4.4267172e-09 -3.6386107e-08 -6.3804667e-09 -380.31652 0 1254300 -380.31652 -380.31652 -3.119524e-08 -1.3800288e-08 -2.2501315e-08 -5.7284119e-08 -380.31652 0 1254398 -380.31652 -380.31652 9.0760453e-09 6.9522007e-09 8.7585612e-09 1.1517374e-08 -380.31652 0 Loop time of 1.17964 on 1 procs for 681 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.316198146 -380.31651776 -380.31651776 Force two-norm initial, final = 0.471975 1.47514e-11 Force max component initial, final = 0.3703 1.00576e-11 Final line search alpha, max atom move = 1 1.00576e-11 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0555 | 1.0555 | 1.0555 | 0.0 | 89.48 Neigh | 0.020611 | 0.020611 | 0.020611 | 0.0 | 1.75 Comm | 0.025992 | 0.025992 | 0.025992 | 0.0 | 2.20 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 0.06 Other | | 0.0767 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35978 ave 35978 max 35978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35978 Ave neighs/atom = 310.155 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 : 1254398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254398 -380.23291 -380.23291 40.985159 -405.6264 70.109469 458.4724 -380.23291 0 1254400 -380.23302 -380.23302 49.921908 64.308635 79.064951 6.392138 -380.23302 0 1254500 -380.23367 -380.23367 0.66644887 4.6891099 4.7431473 -7.4329105 -380.23367 0 1254600 -380.23368 -380.23368 1.2341918 2.4387274 0.63025391 0.63359418 -380.23368 0 1254700 -380.23368 -380.23368 -0.79989129 -2.1048172 -0.78362408 0.48876742 -380.23368 0 1254800 -380.23368 -380.23368 0.094036216 0.072342943 0.079791269 0.12997444 -380.23368 0 1254900 -380.23368 -380.23368 0.013304383 0.023009549 0.0069906718 0.009912928 -380.23368 0 1255000 -380.23368 -380.23368 0.013905688 0.008082223 0.0194598 0.014175042 -380.23368 0 1255100 -380.23368 -380.23368 0.00011453822 0.00028061221 -4.5027422e-05 0.00010802987 -380.23368 0 1255200 -380.23368 -380.23368 4.8242746e-07 6.8939182e-06 -4.4207198e-06 -1.0259161e-06 -380.23368 0 1255300 -380.23368 -380.23368 1.1111832e-07 9.5494498e-08 1.5314328e-07 8.4717197e-08 -380.23368 0 1255398 -380.23368 -380.23368 4.3847197e-10 1.6934711e-10 -5.7334068e-10 1.7194095e-09 -380.23368 0 Loop time of 1.77359 on 1 procs for 1000 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.23291246 -380.233677746 -380.233677746 Force two-norm initial, final = 0.544671 2.63714e-12 Force max component initial, final = 0.400432 1.50143e-12 Final line search alpha, max atom move = 1 1.50143e-12 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5792 | 1.5792 | 1.5792 | 0.0 | 89.04 Neigh | 0.037807 | 0.037807 | 0.037807 | 0.0 | 2.13 Comm | 0.039626 | 0.039626 | 0.039626 | 0.0 | 2.23 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.01 Modify | 0.0010567 | 0.0010567 | 0.0010567 | 0.0 | 0.06 Other | | 0.1157 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35978 ave 35978 max 35978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35978 Ave neighs/atom = 310.155 Neighbor list builds = 56 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1255398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255398 -380.14806 -380.14806 106.9509 -283.38693 67.573947 536.66567 -380.14806 0 1255400 -380.14817 -380.14817 15.490308 45.681817 54.387889 -53.598782 -380.14817 0 1255500 -380.14923 -380.14923 -0.93931362 -0.81384959 -1.1786124 -0.82547889 -380.14923 0 1255600 -380.14923 -380.14923 0.21309227 0.26998296 0.14259785 0.22669599 -380.14923 0 1255700 -380.14923 -380.14923 0.095733035 0.11895804 0.080315239 0.087925831 -380.14923 0 1255800 -380.14923 -380.14923 -0.017473327 0.043838196 -0.047027442 -0.049230735 -380.14923 0 1255900 -380.14923 -380.14923 -0.014155955 -0.018009253 -0.0076305246 -0.016828089 -380.14923 0 1256000 -380.14923 -380.14923 -0.00013011693 -9.6348315e-05 -0.00093578356 0.00064178109 -380.14923 0 1256100 -380.14923 -380.14923 0.00023109342 0.0003011045 0.00026254124 0.00012963452 -380.14923 0 1256200 -380.14923 -380.14923 3.1955178e-07 9.5176714e-08 -8.028139e-07 1.6662925e-06 -380.14923 0 1256300 -380.14923 -380.14923 8.9160101e-09 -9.0801618e-10 1.7085112e-08 1.0570934e-08 -380.14923 0 1256349 -380.14923 -380.14923 -3.2513181e-09 8.5352435e-09 1.1918989e-09 -1.9481097e-08 -380.14923 0 Loop time of 1.71257 on 1 procs for 951 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.148062487 -380.149232569 -380.149232569 Force two-norm initial, final = 0.544759 1.92247e-11 Force max component initial, final = 0.468741 1.70125e-11 Final line search alpha, max atom move = 1 1.70125e-11 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5187 | 1.5187 | 1.5187 | 0.0 | 88.68 Neigh | 0.041393 | 0.041393 | 0.041393 | 0.0 | 2.42 Comm | 0.038491 | 0.038491 | 0.038491 | 0.0 | 2.25 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.0010092 | 0.0010092 | 0.0010092 | 0.0 | 0.06 Other | | 0.1127 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 1256349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256349 -380.07132 -380.07132 129.56264 -184.73409 75.025696 498.39631 -380.07132 0 1256400 -380.07241 -380.07241 -49.421233 -86.692616 -39.687579 -21.883505 -380.07241 0 1256500 -380.07244 -380.07244 -0.4266055 2.312482 -6.5920095 2.999711 -380.07244 0 1256600 -380.07245 -380.07245 -0.51980494 0.069934311 -0.90387433 -0.7254748 -380.07245 0 1256700 -380.07245 -380.07245 -0.026406641 -0.035389186 -0.015803929 -0.028026809 -380.07245 0 1256800 -380.07245 -380.07245 0.0033130918 0.0047999433 0.002425013 0.0027143192 -380.07245 0 1256900 -380.07245 -380.07245 0.00081770853 0.00037668573 -0.0014841894 0.0035606292 -380.07245 0 1257000 -380.07245 -380.07245 0.00069467321 0.0022303642 -0.0013185532 0.0011722087 -380.07245 0 1257100 -380.07245 -380.07245 1.9225536e-05 1.8586219e-05 1.8552245e-05 2.0538144e-05 -380.07245 0 1257200 -380.07245 -380.07245 -3.0356333e-08 -1.8651237e-08 5.1871462e-09 -7.7604908e-08 -380.07245 0 1257277 -380.07245 -380.07245 2.2488966e-09 2.3110649e-09 1.9613818e-09 2.474243e-09 -380.07245 0 Loop time of 1.63336 on 1 procs for 928 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.071322246 -380.072446021 -380.072446021 Force two-norm initial, final = 0.482105 5.15652e-12 Force max component initial, final = 0.435353 2.16101e-12 Final line search alpha, max atom move = 1 2.16101e-12 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4212 | 1.4212 | 1.4212 | 0.0 | 87.01 Neigh | 0.069438 | 0.069438 | 0.069438 | 0.0 | 4.25 Comm | 0.037923 | 0.037923 | 0.037923 | 0.0 | 2.32 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.00093079 | 0.00093079 | 0.00093079 | 0.0 | 0.06 Other | | 0.1036 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 Neighbor list builds = 98 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 : 1257277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257277 -380.00804 -380.00804 41.886786 -280.29294 64.409421 341.54388 -380.00804 0 1257300 -380.0086 -380.0086 -21.206418 18.200204 -28.279818 -53.539641 -380.0086 0 1257400 -380.00864 -380.00864 0.24768566 2.0087345 -2.0231697 0.75749214 -380.00864 0 1257500 -380.00864 -380.00864 -0.07263567 -0.11684075 -0.02163667 -0.07942959 -380.00864 0 1257600 -380.00864 -380.00864 -0.0075080879 -0.010373365 -0.0032450043 -0.0089058945 -380.00864 0 1257700 -380.00864 -380.00864 -0.0001366603 0.00096069383 -0.0013789927 8.3179517e-06 -380.00864 0 1257720 -380.00864 -380.00864 -3.4997287e-05 -0.00031891099 0.0002760175 -6.2098367e-05 -380.00864 0 Loop time of 0.835668 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 = -380.008039202 -380.008638979 -380.008638979 Force two-norm initial, final = 0.398607 3.78027e-07 Force max component initial, final = 0.298372 2.78656e-07 Final line search alpha, max atom move = 1 2.78656e-07 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73395 | 0.73395 | 0.73395 | 0.0 | 87.83 Neigh | 0.026024 | 0.026024 | 0.026024 | 0.0 | 3.11 Comm | 0.018908 | 0.018908 | 0.018908 | 0.0 | 2.26 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.07 Other | | 0.05609 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 1257720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257720 -379.96004 -379.96004 -31.272909 -322.68031 40.185557 188.67603 -379.96004 0 1257800 -379.96025 -379.96025 1.1657339 -3.3289955 0.83602673 5.9901705 -379.96025 0 1257900 -379.96026 -379.96026 -0.60381745 -1.4715505 -0.54955987 0.20965807 -379.96026 0 1258000 -379.96026 -379.96026 0.43355528 0.32390604 0.20159967 0.77516012 -379.96026 0 1258100 -379.96026 -379.96026 0.056780931 0.1070273 0.038312055 0.025003435 -379.96026 0 1258200 -379.96026 -379.96026 0.0029653039 0.0011295884 0.0067598667 0.0010064565 -379.96026 0 1258300 -379.96026 -379.96026 0.0002490863 -0.0015123827 0.0017930581 0.00046658354 -379.96026 0 1258400 -379.96026 -379.96026 2.1076058e-05 -3.3035645e-05 8.0842551e-05 1.5421268e-05 -379.96026 0 1258408 -379.96026 -379.96026 4.6232989e-05 2.2863337e-05 0.00010203508 1.3800551e-05 -379.96026 0 Loop time of 1.23368 on 1 procs for 688 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.960042699 -379.960258176 -379.960258176 Force two-norm initial, final = 0.331762 1.58024e-07 Force max component initial, final = 0.281904 8.91353e-08 Final line search alpha, max atom move = 1 8.91353e-08 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0861 | 1.0861 | 1.0861 | 0.0 | 88.04 Neigh | 0.037838 | 0.037838 | 0.037838 | 0.0 | 3.07 Comm | 0.02807 | 0.02807 | 0.02807 | 0.0 | 2.28 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.06 Other | | 0.08078 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 1258408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258408 -379.93117 -379.93117 -34.747104 -195.39792 8.8845223 82.272082 -379.93117 0 1258500 -379.93121 -379.93121 -0.99643186 -1.2674162 -0.27092127 -1.4509581 -379.93121 0 1258600 -379.93121 -379.93121 0.11942109 0.055934045 0.14140882 0.16092041 -379.93121 0 1258700 -379.93121 -379.93121 0.0031810588 -0.0014158384 0.0063357216 0.0046232931 -379.93121 0 1258800 -379.93121 -379.93121 -4.4732856e-06 -7.3635969e-06 -7.750455e-06 1.694195e-06 -379.93121 0 1258837 -379.93121 -379.93121 -1.5452417e-08 -1.7735222e-08 -7.5081401e-08 4.6459372e-08 -379.93121 0 Loop time of 0.766584 on 1 procs for 429 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 = -379.931169334 -379.931214694 -379.931214694 Force two-norm initial, final = 0.186424 2.32869e-10 Force max component initial, final = 0.170704 6.55896e-11 Final line search alpha, max atom move = 1 6.55896e-11 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68427 | 0.68427 | 0.68427 | 0.0 | 89.26 Neigh | 0.013005 | 0.013005 | 0.013005 | 0.0 | 1.70 Comm | 0.017488 | 0.017488 | 0.017488 | 0.0 | 2.28 Output | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.01 Modify | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.06 Other | | 0.05125 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 1258837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258837 -379.92478 -379.92478 -12.193129 -4.4674982 -23.478114 -8.6337742 -379.92478 0 1258900 -379.92479 -379.92479 3.856038 2.8734868 3.8854588 4.8091683 -379.92479 0 1259000 -379.92479 -379.92479 -0.28905628 -0.065405416 -0.24335311 -0.55841032 -379.92479 0 1259100 -379.92479 -379.92479 -0.081625698 -0.080776066 -0.03922393 -0.1248771 -379.92479 0 1259169 -379.92479 -379.92479 -0.0025317724 0.0013070042 0.0011674401 -0.010069762 -379.92479 0 Loop time of 0.565779 on 1 procs for 332 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.924778931 -379.924787516 -379.924787516 Force two-norm initial, final = 0.0246118 2.15011e-05 Force max component initial, final = 0.0205106 8.79691e-06 Final line search alpha, max atom move = 1 8.79691e-06 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51172 | 0.51172 | 0.51172 | 0.0 | 90.45 Neigh | 0.0038514 | 0.0038514 | 0.0038514 | 0.0 | 0.68 Comm | 0.012388 | 0.012388 | 0.012388 | 0.0 | 2.19 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.06 Other | | 0.03734 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1259169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259169 -379.94166 -379.94166 1.3285071 164.16193 -52.997403 -107.17901 -379.94166 0 1259200 -379.94177 -379.94177 -1.5831272 -7.7073001 7.7485634 -4.7906449 -379.94177 0 1259300 -379.94178 -379.94178 -1.2239774 -0.77884801 -0.92750927 -1.965575 -379.94178 0 1259400 -379.94178 -379.94178 -0.37616331 -0.45574715 -0.23874353 -0.43399926 -379.94178 0 1259500 -379.94178 -379.94178 0.0031810265 0.0031604115 0.0039127729 0.002469895 -379.94178 0 1259600 -379.94178 -379.94178 -6.196512e-06 -1.2925302e-05 3.3153291e-06 -8.9795631e-06 -379.94178 0 1259700 -379.94178 -379.94178 -4.9127405e-09 5.1912466e-09 3.3705135e-09 -2.3299982e-08 -379.94178 0 1259785 -379.94178 -379.94178 -1.2688523e-09 -1.7853872e-09 -2.3074678e-10 -1.7904229e-09 -379.94178 0 Loop time of 1.08497 on 1 procs for 616 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.941664205 -379.941779614 -379.941779614 Force two-norm initial, final = 0.180832 3.60285e-12 Force max component initial, final = 0.143411 1.56419e-12 Final line search alpha, max atom move = 1 1.56419e-12 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96447 | 0.96447 | 0.96447 | 0.0 | 88.89 Neigh | 0.023048 | 0.023048 | 0.023048 | 0.0 | 2.12 Comm | 0.024672 | 0.024672 | 0.024672 | 0.0 | 2.27 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.06 Other | | 0.07199 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 1259785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259785 -379.98056 -379.98056 -32.563584 210.34437 -73.188337 -234.84679 -379.98056 0 1259800 -379.98093 -379.98093 -33.937334 -15.512394 -120.74385 34.444248 -379.98093 0 1259900 -379.981 -379.981 -2.82506 0.06563887 -1.3276523 -7.2131667 -379.981 0 1260000 -379.98101 -379.98101 -4.053384 -3.8146136 -6.3122849 -2.0332535 -379.98101 0 1260100 -379.98101 -379.98101 1.0119723 1.4727557 0.53818304 1.0249782 -379.98101 0 1260200 -379.98101 -379.98101 0.0025730267 0.0016096103 0.0030577177 0.0030517522 -379.98101 0 1260300 -379.98101 -379.98101 1.3926999e-05 2.2570801e-05 2.9240613e-05 -1.0030417e-05 -379.98101 0 1260301 -379.98101 -379.98101 -0.00016490417 -0.00019479298 -0.00045456506 0.00015464553 -379.98101 0 Loop time of 0.956305 on 1 procs for 516 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.980561537 -379.981007903 -379.981007903 Force two-norm initial, final = 0.290363 4.68181e-07 Force max component initial, final = 0.205157 3.97079e-07 Final line search alpha, max atom move = 1 3.97079e-07 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79025 | 0.79025 | 0.79025 | 0.0 | 82.64 Neigh | 0.082305 | 0.082305 | 0.082305 | 0.0 | 8.61 Comm | 0.024234 | 0.024234 | 0.024234 | 0.0 | 2.53 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.05 Other | | 0.05889 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 1260301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260301 -380.04048 -380.04048 -111.18743 127.76501 -81.636827 -379.69047 -380.04048 0 1260400 -380.04151 -380.04151 7.739615 0.61640122 19.331578 3.2708661 -380.04151 0 1260500 -380.04151 -380.04151 -3.3633613 -3.2669062 -9.3113758 2.4881981 -380.04151 0 1260600 -380.04152 -380.04152 -1.1039389 -1.5293146 -1.4376415 -0.34486067 -380.04152 0 1260700 -380.04152 -380.04152 0.16842874 0.37569848 0.00064929728 0.12893845 -380.04152 0 1260800 -380.04152 -380.04152 0.0034689121 -0.014135932 0.004102813 0.020439855 -380.04152 0 1260883 -380.04152 -380.04152 -0.0057811186 -0.008280228 -0.0056826834 -0.0033804444 -380.04152 0 Loop time of 1.0097 on 1 procs for 582 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.040477673 -380.041515704 -380.041515704 Force two-norm initial, final = 0.370624 9.2736e-06 Force max component initial, final = 0.331664 7.23115e-06 Final line search alpha, max atom move = 1 7.23115e-06 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88716 | 0.88716 | 0.88716 | 0.0 | 87.86 Neigh | 0.032186 | 0.032186 | 0.032186 | 0.0 | 3.19 Comm | 0.023457 | 0.023457 | 0.023457 | 0.0 | 2.32 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.0005846 | 0.0005846 | 0.0005846 | 0.0 | 0.06 Other | | 0.06618 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1260883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260883 -380.11823 -380.11823 -90.812162 221.1981 -75.59521 -418.03938 -380.11823 0 1260900 -380.11913 -380.11913 87.060112 -58.040863 58.550741 260.67046 -380.11913 0 1261000 -380.11938 -380.11938 5.45253 -2.1518021 3.3348642 15.174528 -380.11938 0 1261100 -380.11939 -380.11939 0.42824853 0.24411494 0.34795722 0.69267343 -380.11939 0 1261200 -380.11939 -380.11939 0.038572415 0.0078159041 0.063184867 0.044716473 -380.11939 0 1261300 -380.11939 -380.11939 -0.00075901663 0.011152074 -0.014422162 0.00099303778 -380.11939 0 1261400 -380.11939 -380.11939 -0.00053259039 -0.00058830964 -0.0016139406 0.00060447904 -380.11939 0 1261500 -380.11939 -380.11939 -4.9500493e-07 3.4202463e-06 -4.5483173e-06 -3.5694387e-07 -380.11939 0 1261600 -380.11939 -380.11939 1.1025367e-09 8.0955478e-09 7.7109004e-09 -1.2498838e-08 -380.11939 0 1261650 -380.11939 -380.11939 -5.4566899e-09 -4.2213847e-09 -8.9251198e-09 -3.2235651e-09 -380.11939 0 Loop time of 1.4062 on 1 procs for 767 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 = -380.118226852 -380.119390257 -380.119390257 Force two-norm initial, final = 0.431311 9.61283e-12 Force max component initial, final = 0.365102 7.79392e-12 Final line search alpha, max atom move = 1 7.79392e-12 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1962 | 1.1962 | 1.1962 | 0.0 | 85.07 Neigh | 0.083259 | 0.083259 | 0.083259 | 0.0 | 5.92 Comm | 0.034602 | 0.034602 | 0.034602 | 0.0 | 2.46 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.01 Modify | 0.00084519 | 0.00084519 | 0.00084519 | 0.0 | 0.06 Other | | 0.09109 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 Neighbor list builds = 112 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1261650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261650 -380.20395 -380.20395 5.8988843 419.84415 -73.888415 -328.25908 -380.20395 0 1261700 -380.20463 -380.20463 0.79449685 -2.7069393 -0.14234086 5.2327708 -380.20463 0 1261800 -380.20465 -380.20465 0.19202992 2.8341067 -1.8072053 -0.4508117 -380.20465 0 1261900 -380.20465 -380.20465 0.094803567 0.061697406 0.15487836 0.067834939 -380.20465 0 1262000 -380.20465 -380.20465 -0.0049781535 -0.022915478 0.0009218281 0.0070591898 -380.20465 0 1262100 -380.20465 -380.20465 0.00031137469 0.00050468814 0.00014431869 0.00028511724 -380.20465 0 1262200 -380.20465 -380.20465 -2.7687105e-08 -6.5719822e-08 1.8496649e-08 -3.5838143e-08 -380.20465 0 1262286 -380.20465 -380.20465 7.7444301e-09 1.8625476e-08 5.9041074e-09 -1.2962934e-09 -380.20465 0 Loop time of 1.09604 on 1 procs for 636 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.203950146 -380.20465329 -380.20465329 Force two-norm initial, final = 0.476793 1.73438e-11 Force max component initial, final = 0.366625 1.62592e-11 Final line search alpha, max atom move = 1 1.62592e-11 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95749 | 0.95749 | 0.95749 | 0.0 | 87.36 Neigh | 0.040264 | 0.040264 | 0.040264 | 0.0 | 3.67 Comm | 0.026219 | 0.026219 | 0.026219 | 0.0 | 2.39 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00063229 | 0.00063229 | 0.00063229 | 0.0 | 0.06 Other | | 0.0713 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1262286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262286 -380.28589 -380.28589 75.09014 507.2666 -106.57337 -175.42282 -380.28589 0 1262300 -380.2861 -380.2861 -36.057696 -2.2920751 -43.025895 -62.855118 -380.2861 0 1262400 -380.28613 -380.28613 -0.52910376 -0.99106932 0.061227429 -0.65746939 -380.28613 0 1262500 -380.28613 -380.28613 0.01021007 0.22459962 -0.12693177 -0.067037642 -380.28613 0 1262600 -380.28613 -380.28613 -0.078924141 -0.34268121 -0.058073185 0.16398197 -380.28613 0 1262700 -380.28613 -380.28613 -0.027348925 -0.021464177 -0.03246672 -0.028115879 -380.28613 0 1262800 -380.28613 -380.28613 -0.00034973141 0.00018127146 -0.00043857512 -0.00079189057 -380.28613 0 1262900 -380.28613 -380.28613 -7.9471498e-05 -0.00022725288 0.00013021887 -0.00014138049 -380.28613 0 1263000 -380.28613 -380.28613 3.2312795e-07 -1.5684004e-07 -2.9960151e-10 1.1265235e-06 -380.28613 0 1263100 -380.28613 -380.28613 6.9930191e-09 1.4736874e-08 -9.2131785e-09 1.5455362e-08 -380.28613 0 1263163 -380.28613 -380.28613 -5.0431925e-09 -5.1332023e-09 -5.7709853e-09 -4.22539e-09 -380.28613 0 Loop time of 1.48626 on 1 procs for 877 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.285885885 -380.286133437 -380.286133437 Force two-norm initial, final = 0.479652 8.75705e-12 Force max component initial, final = 0.442945 5.04018e-12 Final line search alpha, max atom move = 1 5.04018e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.332 | 1.332 | 1.332 | 0.0 | 89.62 Neigh | 0.019564 | 0.019564 | 0.019564 | 0.0 | 1.32 Comm | 0.033722 | 0.033722 | 0.033722 | 0.0 | 2.27 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.01 Modify | 0.00096321 | 0.00096321 | 0.00096321 | 0.0 | 0.06 Other | | 0.09985 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35954 ave 35954 max 35954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35954 Ave neighs/atom = 309.948 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 : 1263163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263163 -380.35485 -380.35485 115.11494 528.35002 -156.24839 -26.756816 -380.35485 0 1263200 -380.35495 -380.35495 -4.37036 -2.4452106 -7.010689 -3.6551804 -380.35495 0 1263300 -380.35495 -380.35495 0.23689945 0.15427809 0.24192469 0.31449556 -380.35495 0 1263400 -380.35495 -380.35495 0.016946875 -0.0075091496 -0.015921977 0.074271751 -380.35495 0 1263500 -380.35495 -380.35495 0.00022835234 -0.0016348501 -0.0053933504 0.0077132575 -380.35495 0 1263600 -380.35495 -380.35495 0.00050677187 0.00047668546 0.00043289662 0.00061073352 -380.35495 0 1263700 -380.35495 -380.35495 1.1077993e-06 1.2454355e-06 -3.7898386e-08 2.1158606e-06 -380.35495 0 1263800 -380.35495 -380.35495 3.2233821e-07 3.8040608e-07 3.952553e-07 1.9135326e-07 -380.35495 0 1263889 -380.35495 -380.35495 -1.7305205e-09 5.2416643e-09 -2.8927967e-09 -7.5404292e-09 -380.35495 0 Loop time of 1.26755 on 1 procs for 726 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.354848739 -380.354949949 -380.354949949 Force two-norm initial, final = 0.481786 1.03482e-11 Force max component initial, final = 0.46137 6.58542e-12 Final line search alpha, max atom move = 1 6.58542e-12 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1446 | 1.1446 | 1.1446 | 0.0 | 90.30 Neigh | 0.0057628 | 0.0057628 | 0.0057628 | 0.0 | 0.45 Comm | 0.028407 | 0.028407 | 0.028407 | 0.0 | 2.24 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.06 Other | | 0.08785 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35962 ave 35962 max 35962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35962 Ave neighs/atom = 310.017 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 : 1263889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263889 -380.40454 -380.40454 108.05821 485.80417 -223.97731 62.347759 -380.40454 0 1263900 -380.40465 -380.40465 2.5884147 -17.960748 18.134526 7.5914664 -380.40465 0 1264000 -380.40466 -380.40466 -0.28811439 -0.025326868 1.6056083 -2.4446246 -380.40466 0 1264100 -380.40466 -380.40466 1.3429467 1.672982 1.7338398 0.62201818 -380.40466 0 1264200 -380.40466 -380.40466 -0.058750953 0.23219863 -0.14568935 -0.26276214 -380.40466 0 1264300 -380.40466 -380.40466 -0.10691682 -0.097359511 -0.0777143 -0.14567666 -380.40466 0 1264400 -380.40466 -380.40466 -0.0096150869 -0.01174596 0.0057246131 -0.022823914 -380.40466 0 1264500 -380.40466 -380.40466 -0.036171402 -0.055011019 -0.0068030586 -0.046700129 -380.40466 0 1264600 -380.40466 -380.40466 -0.00097419504 0.0028940744 -0.0024629785 -0.003353681 -380.40466 0 1264700 -380.40466 -380.40466 -0.00024121675 -0.00016599419 -0.00023339673 -0.00032425933 -380.40466 0 1264763 -380.40466 -380.40466 1.9937782e-07 2.706709e-08 4.15008e-07 1.5605836e-07 -380.40466 0 Loop time of 1.47984 on 1 procs for 874 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.4045443 -380.404656327 -380.404656327 Force two-norm initial, final = 0.470657 5.39047e-10 Force max component initial, final = 0.42425 3.62537e-10 Final line search alpha, max atom move = 1 3.62537e-10 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3409 | 1.3409 | 1.3409 | 0.0 | 90.61 Neigh | 0.0027628 | 0.0027628 | 0.0027628 | 0.0 | 0.19 Comm | 0.033347 | 0.033347 | 0.033347 | 0.0 | 2.25 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.06 Other | | 0.1017 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 1264763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264763 -380.43152 -380.43152 70.604017 388.7629 -274.00536 97.054506 -380.43152 0 1264800 -380.43164 -380.43164 -0.7507359 2.6619247 -2.8130228 -2.1011095 -380.43164 0 1264900 -380.43164 -380.43164 -0.047284486 -0.46143058 -0.2747119 0.59428902 -380.43164 0 1265000 -380.43164 -380.43164 -0.03150978 -0.047031878 0.028924311 -0.076421771 -380.43164 0 1265047 -380.43164 -380.43164 -0.0095963167 -0.011293802 -0.011262856 -0.0062322923 -380.43164 0 Loop time of 0.458914 on 1 procs for 284 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 = -380.431524555 -380.431641401 -380.431641401 Force two-norm initial, final = 0.424473 1.51425e-05 Force max component initial, final = 0.339531 9.86159e-06 Final line search alpha, max atom move = 1 9.86159e-06 Iterations, force evaluations = 284 568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41129 | 0.41129 | 0.41129 | 0.0 | 89.62 Neigh | 0.0061145 | 0.0061145 | 0.0061145 | 0.0 | 1.33 Comm | 0.010514 | 0.010514 | 0.010514 | 0.0 | 2.29 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.06 Other | | 0.03066 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 1265047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265047 -380.43552 -380.43552 47.1651 289.03964 -262.06705 114.52271 -380.43552 0 1265100 -380.43564 -380.43564 -15.822723 -22.83023 -10.19721 -14.440729 -380.43564 0 1265200 -380.43564 -380.43564 1.3283364 1.4903818 1.7737637 0.72086383 -380.43564 0 1265300 -380.43564 -380.43564 0.0034903443 0.003426208 0.0026912584 0.0043535665 -380.43564 0 1265400 -380.43564 -380.43564 -0.00015398691 0.029283164 -0.020486043 -0.0092590824 -380.43564 0 1265500 -380.43564 -380.43564 -0.0001099148 -0.00026951423 -4.2326176e-05 -1.7903996e-05 -380.43564 0 1265600 -380.43564 -380.43564 1.0902097e-06 1.3154482e-06 7.7399382e-07 1.181187e-06 -380.43564 0 1265700 -380.43564 -380.43564 -3.9132961e-09 4.2544094e-09 -8.6984014e-09 -7.2958965e-09 -380.43564 0 1265787 -380.43564 -380.43564 -3.6435261e-09 -2.0374096e-09 -3.0997244e-09 -5.7934443e-09 -380.43564 0 Loop time of 1.28217 on 1 procs for 740 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.435524837 -380.43563915 -380.43563915 Force two-norm initial, final = 0.355956 6.31383e-12 Force max component initial, final = 0.252451 5.05999e-12 Final line search alpha, max atom move = 1 5.05999e-12 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1444 | 1.1444 | 1.1444 | 0.0 | 89.26 Neigh | 0.019439 | 0.019439 | 0.019439 | 0.0 | 1.52 Comm | 0.029372 | 0.029372 | 0.029372 | 0.0 | 2.29 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.06 Other | | 0.08799 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 1265787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265787 -380.41811 -380.41811 30.422219 169.13949 -215.26488 137.39205 -380.41811 0 1265800 -380.4182 -380.4182 24.041652 24.406344 20.955815 26.762797 -380.4182 0 1265900 -380.41823 -380.41823 -6.4739276 -7.2494583 -4.8887443 -7.2835801 -380.41823 0 1266000 -380.41823 -380.41823 -0.01256197 -0.011092128 -0.03643718 0.0098433978 -380.41823 0 1266100 -380.41823 -380.41823 -0.0061353093 -0.019087398 0.0094991204 -0.0088176507 -380.41823 0 1266200 -380.41823 -380.41823 2.0042779e-06 4.135274e-06 -1.3326166e-06 3.2101763e-06 -380.41823 0 1266300 -380.41823 -380.41823 3.2818914e-08 -2.8369903e-07 4.3734372e-07 -5.5187943e-08 -380.41823 0 1266346 -380.41823 -380.41823 -9.4066886e-09 2.2723939e-08 -1.0331021e-08 -4.0612983e-08 -380.41823 0 Loop time of 0.937614 on 1 procs for 559 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 = -380.418106051 -380.418226061 -380.418226061 Force two-norm initial, final = 0.269011 4.63415e-11 Force max component initial, final = 0.188025 3.5472e-11 Final line search alpha, max atom move = 1 3.5472e-11 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83419 | 0.83419 | 0.83419 | 0.0 | 88.97 Neigh | 0.018687 | 0.018687 | 0.018687 | 0.0 | 1.99 Comm | 0.02159 | 0.02159 | 0.02159 | 0.0 | 2.30 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.07 Other | | 0.0624 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 1266346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266346 -380.3811 -380.3811 22.598381 47.646593 -153.96939 174.11794 -380.3811 0 1266400 -380.38124 -380.38124 -1.0200305 -1.1601683 -0.39655613 -1.503367 -380.38124 0 1266500 -380.38124 -380.38124 -1.0310138 -1.2923768 -1.2077281 -0.59293645 -380.38124 0 1266600 -380.38124 -380.38124 -1.8824097 -1.5570402 -2.3522078 -1.7379811 -380.38124 0 1266700 -380.38124 -380.38124 1.6134384 2.1370756 3.6299906 -0.92675088 -380.38124 0 1266800 -380.38124 -380.38124 -0.030794135 -0.071331503 0.14876017 -0.16981107 -380.38124 0 1266900 -380.38124 -380.38124 -0.01550397 -0.079778246 0.014456155 0.018810181 -380.38124 0 1267000 -380.38124 -380.38124 -0.018732971 -0.032733033 -0.008895298 -0.014570581 -380.38124 0 1267100 -380.38124 -380.38124 -0.002611032 -0.0017509647 -0.0039707845 -0.0021113467 -380.38124 0 1267200 -380.38124 -380.38124 -7.3731155e-05 -0.00020916626 -0.00019992965 0.00018790244 -380.38124 0 1267300 -380.38124 -380.38124 -9.340237e-09 -9.8199735e-09 -2.1465244e-08 3.2645066e-09 -380.38124 0 1267395 -380.38124 -380.38124 -4.8891265e-08 -3.3112263e-08 -7.2589149e-08 -4.0972383e-08 -380.38124 0 Loop time of 1.73329 on 1 procs for 1049 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.38109543 -380.381240735 -380.381240735 Force two-norm initial, final = 0.209896 7.84723e-11 Force max component initial, final = 0.152091 6.34153e-11 Final line search alpha, max atom move = 1 6.34153e-11 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5584 | 1.5584 | 1.5584 | 0.0 | 89.91 Neigh | 0.017426 | 0.017426 | 0.017426 | 0.0 | 1.01 Comm | 0.039496 | 0.039496 | 0.039496 | 0.0 | 2.28 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.0010808 | 0.0010808 | 0.0010808 | 0.0 | 0.06 Other | | 0.1167 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 1267395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267395 -380.32609 -380.32609 10.625834 -79.519965 -89.968517 201.36598 -380.32609 0 1267400 -380.32619 -380.32619 -4.1426138 -1.899975 -10.806607 0.27874022 -380.32619 0 1267500 -380.32625 -380.32625 5.7502845 6.2213322 4.5924237 6.4370977 -380.32625 0 1267600 -380.32625 -380.32625 -3.41377 -2.3285337 -4.0634693 -3.8493069 -380.32625 0 1267700 -380.32625 -380.32625 -0.43190191 -0.68048411 -1.1940638 0.57884219 -380.32625 0 1267800 -380.32625 -380.32625 -0.0020143358 -0.44361176 0.023770798 0.41379796 -380.32625 0 1267900 -380.32625 -380.32625 -0.068050326 -0.052791457 -0.047011938 -0.10434758 -380.32625 0 1268000 -380.32625 -380.32625 -0.0030299406 -0.012973874 0.0013022272 0.0025818247 -380.32625 0 1268100 -380.32625 -380.32625 -9.518299e-06 -7.8840543e-06 -1.3783591e-05 -6.8872519e-06 -380.32625 0 1268200 -380.32625 -380.32625 -9.773917e-08 -1.3847817e-07 -4.0664967e-08 -1.1407437e-07 -380.32625 0 1268300 -380.32625 -380.32625 6.9866419e-09 3.8138093e-09 6.3154319e-09 1.0830684e-08 -380.32625 0 1268326 -380.32625 -380.32625 -4.5649851e-09 -3.8339492e-08 4.9240419e-09 1.9720495e-08 -380.32625 0 Loop time of 1.56371 on 1 procs for 931 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.326085324 -380.326252525 -380.326252525 Force two-norm initial, final = 0.208116 3.8827e-11 Force max component initial, final = 0.175899 3.34938e-11 Final line search alpha, max atom move = 1 3.34938e-11 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3893 | 1.3893 | 1.3893 | 0.0 | 88.84 Neigh | 0.032524 | 0.032524 | 0.032524 | 0.0 | 2.08 Comm | 0.036181 | 0.036181 | 0.036181 | 0.0 | 2.31 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.02 Modify | 0.0010359 | 0.0010359 | 0.0010359 | 0.0 | 0.07 Other | | 0.1045 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 1268326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268326 -380.25398 -380.25398 2.9856882 -188.65004 -31.81405 229.42116 -380.25398 0 1268400 -380.25419 -380.25419 0.81551983 1.826257 0.55460755 0.065694938 -380.25419 0 1268500 -380.25419 -380.25419 1.9065986 0.9072826 1.4108642 3.4016491 -380.25419 0 1268600 -380.25419 -380.25419 0.030162752 0.51446123 0.11907399 -0.54304696 -380.25419 0 1268700 -380.25419 -380.25419 -0.58768763 -0.42624823 -0.5188251 -0.81798955 -380.25419 0 1268800 -380.25419 -380.25419 -0.095678835 -0.077970686 -0.08390488 -0.12516094 -380.25419 0 1268875 -380.25419 -380.25419 0.0015738537 0.0055410457 -0.0044728376 0.0036533529 -380.25419 0 Loop time of 0.966782 on 1 procs for 549 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.253977216 -380.254193702 -380.254193702 Force two-norm initial, final = 0.264668 1.34188e-05 Force max component initial, final = 0.200412 4.84117e-06 Final line search alpha, max atom move = 1 4.84117e-06 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86424 | 0.86424 | 0.86424 | 0.0 | 89.39 Neigh | 0.013165 | 0.013165 | 0.013165 | 0.0 | 1.36 Comm | 0.021966 | 0.021966 | 0.021966 | 0.0 | 2.27 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.06 Other | | 0.06671 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 1268875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268875 -380.16528 -380.16528 8.0921448 -271.92265 13.317587 282.8815 -380.16528 0 1268900 -380.16562 -380.16562 0.49142153 19.633693 -13.954927 -4.2045015 -380.16562 0 1269000 -380.16565 -380.16565 2.1596653 -0.56878566 2.2533321 4.7944495 -380.16565 0 1269100 -380.16565 -380.16565 0.088989032 -0.13365379 0.32573 0.074890886 -380.16565 0 1269200 -380.16565 -380.16565 -0.026742502 -0.011555533 -0.0012492632 -0.067422709 -380.16565 0 1269300 -380.16565 -380.16565 0.0018230332 0.0014005745 0.0027332032 0.0013353218 -380.16565 0 1269400 -380.16565 -380.16565 5.7497771e-07 4.9977518e-07 4.8117808e-07 7.4397988e-07 -380.16565 0 1269500 -380.16565 -380.16565 3.7918173e-08 4.0547879e-08 6.7327832e-08 5.8788081e-09 -380.16565 0 1269561 -380.16565 -380.16565 3.1200657e-09 1.2148524e-09 2.613746e-09 5.5315987e-09 -380.16565 0 Loop time of 1.14548 on 1 procs for 686 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.165275018 -380.165652156 -380.165652156 Force two-norm initial, final = 0.348632 5.76655e-12 Force max component initial, final = 0.247117 4.83158e-12 Final line search alpha, max atom move = 1 4.83158e-12 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0194 | 1.0194 | 1.0194 | 0.0 | 89.00 Neigh | 0.022312 | 0.022312 | 0.022312 | 0.0 | 1.95 Comm | 0.026328 | 0.026328 | 0.026328 | 0.0 | 2.30 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.06 Other | | 0.07655 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 1269561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269561 -380.06127 -380.06127 8.4841222 -372.19014 32.84985 364.79266 -380.06127 0 1269600 -380.06201 -380.06201 8.0719948 8.1856764 8.0816473 7.9486607 -380.06201 0 1269700 -380.06203 -380.06203 -1.6840548 1.5529174 -2.4598259 -4.1452558 -380.06203 0 1269800 -380.06203 -380.06203 -0.049639515 0.77204933 -0.0033534048 -0.91761447 -380.06203 0 1269900 -380.06203 -380.06203 -0.1878218 0.19315829 -0.13756239 -0.61906128 -380.06203 0 1270000 -380.06203 -380.06203 0.14689434 0.043451796 0.25577198 0.14145923 -380.06203 0 1270100 -380.06203 -380.06203 5.5512982e-05 -0.0001809908 0.00012894509 0.00021858466 -380.06203 0 1270200 -380.06203 -380.06203 -9.3027831e-06 -3.6923832e-05 9.0471384e-06 -3.165622e-08 -380.06203 0 1270300 -380.06203 -380.06203 4.0005211e-07 8.7055377e-07 -1.1761816e-07 4.4722072e-07 -380.06203 0 1270391 -380.06203 -380.06203 2.5502773e-10 -1.5778771e-09 -1.7099062e-09 4.0528664e-09 -380.06203 0 Loop time of 1.43489 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 = -380.061274539 -380.062031084 -380.062031084 Force two-norm initial, final = 0.465468 4.54574e-12 Force max component initial, final = 0.32514 3.53992e-12 Final line search alpha, max atom move = 1 3.53992e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2767 | 1.2767 | 1.2767 | 0.0 | 88.97 Neigh | 0.027597 | 0.027597 | 0.027597 | 0.0 | 1.92 Comm | 0.032789 | 0.032789 | 0.032789 | 0.0 | 2.29 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.01 Modify | 0.00089169 | 0.00089169 | 0.00089169 | 0.0 | 0.06 Other | | 0.09676 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 1270391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270391 -380.12391 -380.12391 16.785773 3.4456231 280.55945 -233.64775 -380.12391 0 1270400 -380.12414 -380.12414 49.687307 35.803402 131.9613 -18.70278 -380.12414 0 1270500 -380.12421 -380.12421 0.58561994 0.77695852 0.72153949 0.25836181 -380.12421 0 1270600 -380.12421 -380.12421 -0.0024627185 -0.028720125 0.015492031 0.0058399384 -380.12421 0 1270700 -380.12421 -380.12421 -7.7080303e-05 0.00029357966 0.00022580259 -0.00075062316 -380.12421 0 1270800 -380.12421 -380.12421 5.157817e-06 7.2402667e-06 7.0198907e-06 1.2132935e-06 -380.12421 0 1270900 -380.12421 -380.12421 1.7872016e-08 2.3672552e-08 1.6819225e-08 1.3124271e-08 -380.12421 0 1270909 -380.12421 -380.12421 -2.9724155e-09 -7.3179537e-09 1.0452962e-09 -2.644589e-09 -380.12421 0 Loop time of 0.888531 on 1 procs for 518 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.123907127 -380.124209925 -380.124209925 Force two-norm initial, final = 0.324232 8.62533e-12 Force max component initial, final = 0.245099 6.39321e-12 Final line search alpha, max atom move = 1 6.39321e-12 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78541 | 0.78541 | 0.78541 | 0.0 | 88.39 Neigh | 0.022742 | 0.022742 | 0.022742 | 0.0 | 2.56 Comm | 0.020589 | 0.020589 | 0.020589 | 0.0 | 2.32 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.01 Modify | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.06 Other | | 0.05914 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 Neighbor list builds = 31 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1270909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270909 -380.01736 -380.01736 13.919952 -440.03997 74.772491 407.02734 -380.01736 0 1271000 -380.01834 -380.01834 0.75696451 0.51381487 -1.4119225 3.1690012 -380.01834 0 1271100 -380.01835 -380.01835 -0.13039276 -0.29514506 -0.11987125 0.023838035 -380.01835 0 1271200 -380.01835 -380.01835 0.098984815 -0.21339907 0.36591736 0.14443616 -380.01835 0 1271300 -380.01835 -380.01835 -0.016334686 0.019509494 -0.066207109 -0.0023064442 -380.01835 0 1271400 -380.01835 -380.01835 -0.00025838982 -0.00021882599 -0.00023810092 -0.00031824254 -380.01835 0 1271500 -380.01835 -380.01835 -4.5848989e-07 -5.070448e-06 3.3819239e-06 3.1305446e-07 -380.01835 0 1271600 -380.01835 -380.01835 -1.5172728e-08 1.796031e-08 -4.0772047e-08 -2.2706449e-08 -380.01835 0 1271673 -380.01835 -380.01835 1.2221371e-09 6.979031e-09 -1.8781406e-09 -1.434479e-09 -380.01835 0 Loop time of 1.29668 on 1 procs for 764 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.01736302 -380.018347395 -380.018347395 Force two-norm initial, final = 0.538249 1.25301e-11 Force max component initial, final = 0.384424 6.09905e-12 Final line search alpha, max atom move = 1 6.09905e-12 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1569 | 1.1569 | 1.1569 | 0.0 | 89.22 Neigh | 0.023652 | 0.023652 | 0.023652 | 0.0 | 1.82 Comm | 0.029291 | 0.029291 | 0.029291 | 0.0 | 2.26 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00083852 | 0.00083852 | 0.00083852 | 0.0 | 0.06 Other | | 0.08589 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1271673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271673 -379.90348 -379.90348 38.229203 -413.03795 66.893742 460.83181 -379.90348 0 1271700 -379.90484 -379.90484 -28.031393 -59.394831 -12.711422 -11.987927 -379.90484 0 1271800 -379.90491 -379.90491 0.57945637 7.5083677 0.13178801 -5.9017866 -379.90491 0 1271900 -379.90491 -379.90491 -0.42609849 -0.67713918 -1.0778374 0.4766811 -379.90491 0 1272000 -379.90491 -379.90491 -0.061664433 0.095838089 0.036804175 -0.31763556 -379.90491 0 1272100 -379.90491 -379.90491 -0.017679707 -0.027958619 0.0047097366 -0.029790239 -379.90491 0 1272200 -379.90491 -379.90491 0.00037803066 0.002038418 -0.00017977238 -0.00072455368 -379.90491 0 1272300 -379.90491 -379.90491 9.7395591e-06 -3.5631513e-06 1.3670157e-05 1.9111671e-05 -379.90491 0 1272400 -379.90491 -379.90491 2.4232069e-07 -2.5197812e-06 5.7508518e-06 -2.5041085e-06 -379.90491 0 1272500 -379.90491 -379.90491 -1.1017382e-09 1.4586435e-09 1.257731e-09 -6.0215892e-09 -379.90491 0 1272540 -379.90491 -379.90491 -4.0022138e-09 -1.3851583e-08 1.7923608e-09 5.2580953e-11 -379.90491 0 Loop time of 1.53844 on 1 procs for 867 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.90348001 -379.904914025 -379.904914025 Force two-norm initial, final = 0.559178 1.24984e-11 Force max component initial, final = 0.4026 1.21054e-11 Final line search alpha, max atom move = 1 1.21054e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.317 | 1.317 | 1.317 | 0.0 | 85.60 Neigh | 0.084166 | 0.084166 | 0.084166 | 0.0 | 5.47 Comm | 0.037334 | 0.037334 | 0.037334 | 0.0 | 2.43 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.00091505 | 0.00091505 | 0.00091505 | 0.0 | 0.06 Other | | 0.09883 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 Neighbor list builds = 112 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 : 1272540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272540 -379.79215 -379.79215 85.062031 -282.16507 54.66362 482.68754 -379.79215 0 1272600 -379.7938 -379.7938 -55.68484 -52.571852 -51.625145 -62.857522 -379.7938 0 1272700 -379.79385 -379.79385 -0.015479438 0.084759304 -0.18088335 0.049685727 -379.79385 0 1272800 -379.79385 -379.79385 -0.0077533549 0.039872895 -0.18328228 0.12014932 -379.79385 0 1272900 -379.79385 -379.79385 -0.14361432 -0.24566552 -0.13542385 -0.049753576 -379.79385 0 1272995 -379.79385 -379.79385 0.010492064 0.027832724 0.00083814741 0.0028053188 -379.79385 0 Loop time of 0.837831 on 1 procs for 455 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.792146538 -379.793847828 -379.793847828 Force two-norm initial, final = 0.51064 2.453e-05 Force max component initial, final = 0.421721 2.43247e-05 Final line search alpha, max atom move = 1 2.43247e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69545 | 0.69545 | 0.69545 | 0.0 | 83.01 Neigh | 0.068263 | 0.068263 | 0.068263 | 0.0 | 8.15 Comm | 0.021081 | 0.021081 | 0.021081 | 0.0 | 2.52 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.01 Modify | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.06 Other | | 0.05247 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35927 ave 35927 max 35927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35927 Ave neighs/atom = 309.716 Neighbor list builds = 100 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1272995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272995 -379.69379 -379.69379 113.44955 -165.30722 38.369262 467.28661 -379.69379 0 1273000 -379.6949 -379.6949 -365.16133 -223.32731 -178.74232 -693.41435 -379.6949 0 1273100 -379.6954 -379.6954 0.85222289 7.3178078 2.693901 -7.4550402 -379.6954 0 1273200 -379.69541 -379.69541 -0.92477308 -0.75076838 -2.3400061 0.31645521 -379.69541 0 1273300 -379.69541 -379.69541 -0.073325632 -0.032944328 -0.057810256 -0.12922231 -379.69541 0 1273400 -379.69541 -379.69541 0.0059734484 0.0030763049 0.0036093509 0.011234689 -379.69541 0 1273500 -379.69541 -379.69541 7.8604316e-06 7.2302867e-06 6.6988439e-06 9.6521642e-06 -379.69541 0 1273600 -379.69541 -379.69541 1.2039529e-09 -5.1866619e-09 9.0184053e-10 7.89668e-09 -379.69541 0 1273700 -379.69541 -379.69541 2.2364677e-08 2.2460208e-08 1.3789665e-08 3.0844159e-08 -379.69541 0 1273723 -379.69541 -379.69541 1.4349068e-09 4.0422264e-09 1.7541419e-09 -1.491648e-09 -379.69541 0 Loop time of 1.26016 on 1 procs for 728 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.693787801 -379.695406534 -379.695406534 Force two-norm initial, final = 0.454373 7.39227e-12 Force max component initial, final = 0.408316 3.53302e-12 Final line search alpha, max atom move = 1 3.53302e-12 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1088 | 1.1088 | 1.1088 | 0.0 | 87.99 Neigh | 0.037588 | 0.037588 | 0.037588 | 0.0 | 2.98 Comm | 0.029387 | 0.029387 | 0.029387 | 0.0 | 2.33 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.0007515 | 0.0007515 | 0.0007515 | 0.0 | 0.06 Other | | 0.08349 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35943 ave 35943 max 35943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35943 Ave neighs/atom = 309.853 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 : 1273723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273723 -379.61494 -379.61494 78.997766 -199.06252 36.081096 399.97472 -379.61494 0 1273800 -379.61603 -379.61603 -2.4209263 -36.178313 22.356348 6.5591868 -379.61603 0 1273900 -379.61605 -379.61605 1.7186731 3.0815903 1.0618297 1.0125993 -379.61605 0 1274000 -379.61605 -379.61605 0.036384777 -0.014797908 0.11963274 0.0043194951 -379.61605 0 1274100 -379.61605 -379.61605 0.0011470441 -0.0022364379 0.0079569154 -0.0022793452 -379.61605 0 1274200 -379.61605 -379.61605 0.001291117 0.003923683 -3.7890958e-05 -1.2440887e-05 -379.61605 0 1274300 -379.61605 -379.61605 5.0212364e-06 6.7478473e-06 7.5066983e-06 8.091636e-07 -379.61605 0 1274400 -379.61605 -379.61605 6.0190911e-08 -2.1729567e-07 1.4403018e-08 3.8346538e-07 -379.61605 0 1274500 -379.61605 -379.61605 -7.3575118e-09 2.8864232e-08 -4.0518962e-09 -4.6884871e-08 -379.61605 0 1274538 -379.61605 -379.61605 -5.5504815e-09 -9.2421853e-09 -3.6492018e-09 -3.7600574e-09 -379.61605 0 Loop time of 1.4257 on 1 procs for 815 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.614942519 -379.616051246 -379.616051246 Force two-norm initial, final = 0.405458 9.92959e-12 Force max component initial, final = 0.349556 8.07921e-12 Final line search alpha, max atom move = 1 8.07921e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.24 | 1.24 | 1.24 | 0.0 | 86.98 Neigh | 0.056999 | 0.056999 | 0.056999 | 0.0 | 4.00 Comm | 0.03369 | 0.03369 | 0.03369 | 0.0 | 2.36 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00083947 | 0.00083947 | 0.00083947 | 0.0 | 0.06 Other | | 0.09397 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 1274538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274538 -379.55638 -379.55638 4.7904481 -323.30731 37.194774 300.48388 -379.55638 0 1274600 -379.55689 -379.55689 9.7020844 10.156231 12.111198 6.8388245 -379.55689 0 1274700 -379.55691 -379.55691 -0.24329986 -0.16362129 -0.20757096 -0.35870734 -379.55691 0 1274800 -379.55691 -379.55691 -0.12049668 -0.31398493 0.57077229 -0.6182774 -379.55691 0 1274900 -379.55691 -379.55691 0.0094842528 0.007061729 0.028948495 -0.0075574657 -379.55691 0 1275000 -379.55691 -379.55691 0.0011324655 0.0010567916 0.0012817913 0.0010588137 -379.55691 0 1275100 -379.55691 -379.55691 1.860017e-06 4.4908689e-06 4.5778633e-06 -3.4886812e-06 -379.55691 0 1275200 -379.55691 -379.55691 -4.3020341e-08 -5.8968656e-08 -6.7527274e-08 -2.565094e-09 -379.55691 0 1275284 -379.55691 -379.55691 -1.6850156e-09 -5.9888764e-10 -3.9808352e-09 -4.7532401e-10 -379.55691 0 Loop time of 1.34363 on 1 procs for 746 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.556377341 -379.556908137 -379.556908137 Force two-norm initial, final = 0.392504 4.43986e-12 Force max component initial, final = 0.282593 3.47953e-12 Final line search alpha, max atom move = 1 3.47953e-12 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1812 | 1.1812 | 1.1812 | 0.0 | 87.91 Neigh | 0.040269 | 0.040269 | 0.040269 | 0.0 | 3.00 Comm | 0.031348 | 0.031348 | 0.031348 | 0.0 | 2.33 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00091028 | 0.00091028 | 0.00091028 | 0.0 | 0.07 Other | | 0.08971 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 1275284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275284 -379.51903 -379.51903 13.868759 -239.67733 35.847625 245.43598 -379.51903 0 1275300 -379.51925 -379.51925 -42.169619 35.344571 -40.450118 -121.40331 -379.51925 0 1275400 -379.5193 -379.5193 2.601109 3.0305119 4.5481498 0.22466534 -379.5193 0 1275500 -379.5193 -379.5193 3.1616236 2.9590736 5.362783 1.1630142 -379.5193 0 1275600 -379.5193 -379.5193 0.82938676 1.3340795 0.93434749 0.2197333 -379.5193 0 1275700 -379.5193 -379.5193 0.029070717 0.039298792 0.059082369 -0.011169011 -379.5193 0 1275800 -379.5193 -379.5193 0.00042458409 0.0010160514 0.00023009516 2.7605675e-05 -379.5193 0 1275900 -379.5193 -379.5193 1.3042013e-05 -1.8814424e-06 2.8985297e-05 1.2022186e-05 -379.5193 0 1276000 -379.5193 -379.5193 1.8883705e-06 1.7215423e-06 1.8747038e-06 2.0688655e-06 -379.5193 0 1276060 -379.5193 -379.5193 1.3569425e-09 3.5530959e-09 -4.2773232e-10 9.4546391e-10 -379.5193 0 Loop time of 1.34744 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 = -379.519031957 -379.519297537 -379.519297537 Force two-norm initial, final = 0.303966 2.08613e-11 Force max component initial, final = 0.214542 6.16952e-12 Final line search alpha, max atom move = 1 6.16952e-12 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2059 | 1.2059 | 1.2059 | 0.0 | 89.50 Neigh | 0.019546 | 0.019546 | 0.019546 | 0.0 | 1.45 Comm | 0.030492 | 0.030492 | 0.030492 | 0.0 | 2.26 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.06 Other | | 0.09052 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5948 ave 5948 max 5948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 1276060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276060 -379.50586 -379.50586 63.082948 -40.289126 26.764072 202.7739 -379.50586 0 1276100 -379.50597 -379.50597 0.31936222 3.4178018 4.3058132 -6.7655284 -379.50597 0 1276200 -379.50598 -379.50598 4.9856789 3.2580099 5.0504241 6.6486026 -379.50598 0 1276300 -379.50598 -379.50598 0.077094375 0.20169122 0.047072749 -0.017480843 -379.50598 0 1276400 -379.50598 -379.50598 -0.0028632462 -0.0018410201 -0.0074025872 0.00065386855 -379.50598 0 1276407 -379.50598 -379.50598 0.00027748462 8.3186696e-05 0.0013165562 -0.00056728901 -379.50598 0 Loop time of 0.642695 on 1 procs for 347 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.505861911 -379.505984102 -379.505984102 Force two-norm initial, final = 0.183546 3.1961e-06 Force max component initial, final = 0.177261 1.15101e-06 Final line search alpha, max atom move = 1 1.15101e-06 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55789 | 0.55789 | 0.55789 | 0.0 | 86.80 Neigh | 0.027294 | 0.027294 | 0.027294 | 0.0 | 4.25 Comm | 0.015014 | 0.015014 | 0.015014 | 0.0 | 2.34 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.06 Other | | 0.04203 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 1276407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276407 -379.51821 -379.51821 102.50913 160.93846 15.232847 131.35607 -379.51821 0 1276500 -379.51825 -379.51825 -2.3273836 -2.9155089 -3.109296 -0.95734581 -379.51825 0 1276600 -379.51825 -379.51825 1.9153773 3.194907 1.1374497 1.4137754 -379.51825 0 1276700 -379.51825 -379.51825 0.17154651 0.25916393 0.13614008 0.11933552 -379.51825 0 1276800 -379.51825 -379.51825 0.076357817 0.12259795 0.23532111 -0.12884561 -379.51825 0 1276900 -379.51825 -379.51825 -0.0026302246 -0.0028198323 -0.0026185289 -0.0024523124 -379.51825 0 1277000 -379.51825 -379.51825 -0.0005684355 -0.00022036798 -0.001089044 -0.00039589451 -379.51825 0 1277040 -379.51825 -379.51825 6.7794169e-05 5.7880631e-05 0.00017417654 -2.8674665e-05 -379.51825 0 Loop time of 1.1569 on 1 procs for 633 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.518206238 -379.518250905 -379.518250905 Force two-norm initial, final = 0.182886 1.71497e-07 Force max component initial, final = 0.140701 1.52294e-07 Final line search alpha, max atom move = 1 1.52294e-07 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0291 | 1.0291 | 1.0291 | 0.0 | 88.95 Neigh | 0.022601 | 0.022601 | 0.022601 | 0.0 | 1.95 Comm | 0.026113 | 0.026113 | 0.026113 | 0.0 | 2.26 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.06 Other | | 0.07823 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1277040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277040 -379.55512 -379.55512 93.723352 274.69751 7.3201642 -0.84761371 -379.55512 0 1277100 -379.55525 -379.55525 2.5454417 -6.1350615 12.507874 1.2635129 -379.55525 0 1277200 -379.55525 -379.55525 2.5744459 8.7184697 -0.5937786 -0.40135333 -379.55525 0 1277300 -379.55525 -379.55525 0.04033794 0.12376197 0.1711647 -0.17391285 -379.55525 0 1277400 -379.55525 -379.55525 -0.007784158 -0.011638701 -0.0029438975 -0.0087698758 -379.55525 0 1277500 -379.55525 -379.55525 -0.01785432 -0.021891457 -0.013842057 -0.017829447 -379.55525 0 1277600 -379.55525 -379.55525 -0.017180481 -0.014543088 -0.024686781 -0.012311574 -379.55525 0 1277700 -379.55525 -379.55525 -0.020647851 -0.036377103 -0.0053243848 -0.020242066 -379.55525 0 1277800 -379.55525 -379.55525 -0.0018563885 -0.0012486909 -0.0052099907 0.00088951624 -379.55525 0 1277857 -379.55525 -379.55525 0.00017295527 0.00034925524 -7.3580673e-05 0.00024319124 -379.55525 0 Loop time of 1.39101 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 = -379.555123608 -379.555253262 -379.555253262 Force two-norm initial, final = 0.243244 4.09412e-07 Force max component initial, final = 0.240175 3.05327e-07 Final line search alpha, max atom move = 1 3.05327e-07 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2538 | 1.2538 | 1.2538 | 0.0 | 90.14 Neigh | 0.013629 | 0.013629 | 0.013629 | 0.0 | 0.98 Comm | 0.030471 | 0.030471 | 0.030471 | 0.0 | 2.19 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.06 Other | | 0.0921 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 1277857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277857 -379.61562 -379.61562 -11.8348 186.49475 -3.1240451 -218.8751 -379.61562 0 1277900 -379.61633 -379.61633 -6.1097845 -4.1740543 6.7520953 -20.907394 -379.61633 0 1278000 -379.61638 -379.61638 -1.3896315 -2.4971757 -1.1654129 -0.50630571 -379.61638 0 1278100 -379.61638 -379.61638 -0.50292791 -0.83793898 0.71601234 -1.3868571 -379.61638 0 1278200 -379.61638 -379.61638 -0.046972034 -0.018031688 -0.094369033 -0.028515382 -379.61638 0 1278300 -379.61638 -379.61638 0.00037782452 0.00076957233 0.0017559664 -0.0013920652 -379.61638 0 1278400 -379.61638 -379.61638 -8.1893186e-06 1.4791329e-05 -2.8231816e-05 -1.1127469e-05 -379.61638 0 1278500 -379.61638 -379.61638 -1.6203536e-07 -3.407352e-07 -2.8527217e-07 1.399013e-07 -379.61638 0 1278556 -379.61638 -379.61638 5.6973636e-08 6.7769095e-08 4.1473635e-08 6.1678177e-08 -379.61638 0 Loop time of 1.25097 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 = -379.615618721 -379.616380727 -379.616380727 Force two-norm initial, final = 0.264231 8.81979e-11 Force max component initial, final = 0.191372 5.92406e-11 Final line search alpha, max atom move = 1 5.92406e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1004 | 1.1004 | 1.1004 | 0.0 | 87.96 Neigh | 0.040432 | 0.040432 | 0.040432 | 0.0 | 3.23 Comm | 0.028594 | 0.028594 | 0.028594 | 0.0 | 2.29 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.06 Other | | 0.08064 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 1278556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278556 -379.70103 -379.70103 -137.84053 55.221622 -23.417166 -445.32604 -379.70103 0 1278600 -379.70285 -379.70285 -28.06841 -8.8193145 59.485188 -134.8711 -379.70285 0 1278700 -379.70297 -379.70297 -1.2934696 -11.958882 3.3667847 4.7116881 -379.70297 0 1278800 -379.70298 -379.70298 0.40335262 -3.7603595 3.3133223 1.6570951 -379.70298 0 1278900 -379.70298 -379.70298 1.2073757 2.0655474 1.0506059 0.505974 -379.70298 0 1279000 -379.70298 -379.70298 0.029942609 0.059244781 0.038900979 -0.0083179318 -379.70298 0 1279100 -379.70298 -379.70298 0.0011094268 0.00096773502 0.00066472112 0.0016958242 -379.70298 0 1279200 -379.70298 -379.70298 0.0011528917 0.0015009796 0.00011057938 0.0018471161 -379.70298 0 1279300 -379.70298 -379.70298 2.5209801e-08 3.4836928e-07 -3.429523e-07 7.021242e-08 -379.70298 0 1279400 -379.70298 -379.70298 1.0511018e-08 5.7244017e-09 1.5200639e-08 1.0608014e-08 -379.70298 0 1279432 -379.70298 -379.70298 -2.6471959e-09 -5.6717497e-09 -1.1354671e-09 -1.1343709e-09 -379.70298 0 Loop time of 1.60333 on 1 procs for 876 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.701025956 -379.702983652 -379.702983652 Force two-norm initial, final = 0.412808 7.25229e-12 Force max component initial, final = 0.389317 4.95686e-12 Final line search alpha, max atom move = 1 4.95686e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3841 | 1.3841 | 1.3841 | 0.0 | 86.32 Neigh | 0.078783 | 0.078783 | 0.078783 | 0.0 | 4.91 Comm | 0.037931 | 0.037931 | 0.037931 | 0.0 | 2.37 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.01 Modify | 0.00092292 | 0.00092292 | 0.00092292 | 0.0 | 0.06 Other | | 0.1014 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 1279432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279432 -379.8094 -379.8094 -150.1694 147.90692 -50.084275 -548.33084 -379.8094 0 1279500 -379.81184 -379.81184 -26.38584 -86.032812 11.918033 -5.0427421 -379.81184 0 1279600 -379.81188 -379.81188 -2.0140488 -0.66637284 -1.3134862 -4.0622873 -379.81188 0 1279700 -379.81188 -379.81188 -0.2876128 -0.22818505 -0.34613926 -0.28851408 -379.81188 0 1279800 -379.81188 -379.81188 -0.0034462282 -0.005152324 -0.0016673322 -0.0035190283 -379.81188 0 1279900 -379.81188 -379.81188 -0.0028945029 -0.0031611672 -0.0060574276 0.00053508607 -379.81188 0 1280000 -379.81188 -379.81188 -2.1113964e-05 5.210571e-05 -4.594926e-05 -6.9498343e-05 -379.81188 0 1280100 -379.81188 -379.81188 -7.4037438e-06 -6.2902326e-05 7.9644249e-05 -3.8953154e-05 -379.81188 0 1280200 -379.81188 -379.81188 -1.3928854e-09 -3.9677894e-07 1.1872941e-07 2.7387087e-07 -379.81188 0 1280254 -379.81188 -379.81188 -6.3234396e-09 -5.3145291e-09 -5.1989372e-10 -1.3135896e-08 -379.81188 0 Loop time of 1.43491 on 1 procs for 822 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.809398595 -379.811881037 -379.811881037 Force two-norm initial, final = 0.519647 1.54197e-11 Force max component initial, final = 0.479231 1.14817e-11 Final line search alpha, max atom move = 1 1.14817e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2662 | 1.2662 | 1.2662 | 0.0 | 88.25 Neigh | 0.04402 | 0.04402 | 0.04402 | 0.0 | 3.07 Comm | 0.032631 | 0.032631 | 0.032631 | 0.0 | 2.27 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.01 Modify | 0.00089025 | 0.00089025 | 0.00089025 | 0.0 | 0.06 Other | | 0.09097 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 1280254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280254 -379.93095 -379.93095 -77.074856 351.90173 -60.149452 -522.97685 -379.93095 0 1280300 -379.93287 -379.93287 20.039636 -11.621978 33.268352 38.472534 -379.93287 0 1280400 -379.933 -379.933 1.2596969 8.1440701 -0.1781665 -4.1868128 -379.933 0 1280500 -379.93301 -379.93301 -0.78757509 -0.92454471 -3.0892371 1.6510566 -379.93301 0 1280600 -379.93301 -379.93301 -0.30705382 -2.7389411 -1.0819932 2.8997729 -379.93301 0 1280700 -379.93301 -379.93301 -0.012765422 -0.017220829 -0.0036452165 -0.017430222 -379.93301 0 1280800 -379.93301 -379.93301 -0.024273303 -0.032076288 -0.012856214 -0.027887406 -379.93301 0 1280900 -379.93301 -379.93301 -0.0065675236 -0.01285966 -0.0018691178 -0.0049737926 -379.93301 0 1281000 -379.93301 -379.93301 0.00042613395 -0.00026216499 0.0011974508 0.00034311608 -379.93301 0 1281100 -379.93301 -379.93301 1.9469169e-05 2.4996006e-05 1.6194116e-05 1.7217387e-05 -379.93301 0 1281200 -379.93301 -379.93301 -1.1774716e-08 -2.8202314e-06 1.6812605e-06 1.1036468e-06 -379.93301 0 1281300 -379.93301 -379.93301 -3.149922e-09 3.2343112e-09 7.9059027e-09 -2.058998e-08 -379.93301 0 1281387 -379.93301 -379.93301 3.4481455e-10 7.9178592e-10 -1.008552e-09 1.2512097e-09 -379.93301 0 Loop time of 2.06494 on 1 procs for 1133 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.930948205 -379.933008852 -379.933008852 Force two-norm initial, final = 0.570919 3.05759e-12 Force max component initial, final = 0.456947 1.09343e-12 Final line search alpha, max atom move = 1 1.09343e-12 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8057 | 1.8057 | 1.8057 | 0.0 | 87.44 Neigh | 0.077027 | 0.077027 | 0.077027 | 0.0 | 3.73 Comm | 0.047732 | 0.047732 | 0.047732 | 0.0 | 2.31 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.01 Modify | 0.001189 | 0.001189 | 0.001189 | 0.0 | 0.06 Other | | 0.1331 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 Neighbor list builds = 108 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 : 1281387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281387 -380.05247 -380.05247 6.3981101 491.60774 -55.017463 -417.39595 -380.05247 0 1281400 -380.05356 -380.05356 24.462721 18.628436 22.397348 32.362379 -380.05356 0 1281500 -380.05374 -380.05374 -14.150218 -14.274132 -3.9986826 -24.177839 -380.05374 0 1281600 -380.05374 -380.05374 0.26012895 -2.4275363 -0.13106589 3.338989 -380.05374 0 1281700 -380.05374 -380.05374 -2.1365628 -2.2950162 -1.4070489 -2.7076231 -380.05374 0 1281800 -380.05375 -380.05375 0.043071762 0.049116108 0.043234573 0.036864606 -380.05375 0 1281900 -380.05375 -380.05375 3.0172143e-05 3.939178e-05 1.0119434e-05 4.1005215e-05 -380.05375 0 1282000 -380.05375 -380.05375 9.330456e-08 -6.8083243e-07 8.700583e-07 9.0687814e-08 -380.05375 0 1282100 -380.05375 -380.05375 3.359737e-08 3.8267259e-08 2.7457693e-08 3.5067158e-08 -380.05375 0 1282200 -380.05375 -380.05375 1.6880164e-08 -4.3774009e-09 3.5256835e-08 1.9761059e-08 -380.05375 0 1282264 -380.05375 -380.05375 9.6472683e-09 1.3845801e-08 1.3941412e-08 1.1545915e-09 -380.05375 0 Loop time of 1.59338 on 1 procs for 877 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.052465333 -380.053745055 -380.053745055 Force two-norm initial, final = 0.577013 1.72543e-11 Force max component initial, final = 0.429468 1.21803e-11 Final line search alpha, max atom move = 1 1.21803e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4012 | 1.4012 | 1.4012 | 0.0 | 87.94 Neigh | 0.051821 | 0.051821 | 0.051821 | 0.0 | 3.25 Comm | 0.036576 | 0.036576 | 0.036576 | 0.0 | 2.30 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.0009017 | 0.0009017 | 0.0009017 | 0.0 | 0.06 Other | | 0.1027 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1282264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282264 -380.16331 -380.16331 34.599968 451.969 -59.80418 -288.36491 -380.16331 0 1282300 -380.1639 -380.1639 -11.393306 28.429523 -10.092973 -52.516466 -380.1639 0 1282400 -380.16392 -380.16392 0.19510076 -0.58746894 0.32049404 0.85227718 -380.16392 0 1282500 -380.16392 -380.16392 -0.31990386 -0.16720675 -0.38477282 -0.40773201 -380.16392 0 1282600 -380.16392 -380.16392 4.5332603e-05 -0.0012645052 0.00078135183 0.00061915115 -380.16392 0 1282700 -380.16392 -380.16392 1.1635196e-07 9.0687045e-07 -8.5979431e-07 3.0197975e-07 -380.16392 0 1282800 -380.16392 -380.16392 -2.7579055e-09 2.4850684e-09 -2.2486845e-08 1.172806e-08 -380.16392 0 1282866 -380.16392 -380.16392 -4.795697e-09 -1.27619e-09 -1.7248342e-09 -1.1386067e-08 -380.16392 0 Loop time of 1.05313 on 1 procs for 602 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.163313331 -380.163921014 -380.163921014 Force two-norm initial, final = 0.478037 1.26489e-11 Force max component initial, final = 0.394817 9.94807e-12 Final line search alpha, max atom move = 1 9.94807e-12 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9341 | 0.9341 | 0.9341 | 0.0 | 88.70 Neigh | 0.027583 | 0.027583 | 0.027583 | 0.0 | 2.62 Comm | 0.023654 | 0.023654 | 0.023654 | 0.0 | 2.25 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00061965 | 0.00061965 | 0.00061965 | 0.0 | 0.06 Other | | 0.06703 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1282866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282866 -380.25762 -380.25762 43.89186 366.66161 -42.737444 -192.24858 -380.25762 0 1282900 -380.25785 -380.25785 -1.9757385 2.1973277 -4.3817407 -3.7428024 -380.25785 0 1283000 -380.25786 -380.25786 -0.21942953 -0.9198909 0.72028423 -0.45868192 -380.25786 0 1283100 -380.25786 -380.25786 -0.3924869 -0.29286526 -0.60495198 -0.27964345 -380.25786 0 1283200 -380.25786 -380.25786 0.015864576 -0.055388609 -0.00069779488 0.10368013 -380.25786 0 1283273 -380.25786 -380.25786 -0.0012770419 -0.0030119166 -0.0051241145 0.0043049054 -380.25786 0 Loop time of 0.752712 on 1 procs for 407 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.257618663 -380.257862131 -380.257862131 Force two-norm initial, final = 0.366589 9.42929e-06 Force max component initial, final = 0.320295 4.47668e-06 Final line search alpha, max atom move = 1 4.47668e-06 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66011 | 0.66011 | 0.66011 | 0.0 | 87.70 Neigh | 0.026297 | 0.026297 | 0.026297 | 0.0 | 3.49 Comm | 0.017077 | 0.017077 | 0.017077 | 0.0 | 2.27 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.06 Other | | 0.04871 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 1283273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283273 -380.33333 -380.33333 31.747168 281.36231 2.2944068 -188.41521 -380.33333 0 1283300 -380.33348 -380.33348 -2.3594102 -10.225639 2.7988787 0.3485299 -380.33348 0 1283400 -380.33349 -380.33349 10.938521 11.144866 11.23021 10.440486 -380.33349 0 1283500 -380.33349 -380.33349 0.17415515 -0.20689704 0.35923607 0.37012642 -380.33349 0 1283600 -380.33349 -380.33349 -0.0025892381 -0.0091276894 0.011210408 -0.0098504325 -380.33349 0 1283700 -380.33349 -380.33349 0.0041192449 0.0033421352 0.0043191265 0.004696473 -380.33349 0 1283800 -380.33349 -380.33349 8.2378495e-06 9.8376938e-06 -1.5763276e-05 3.0639131e-05 -380.33349 0 1283900 -380.33349 -380.33349 1.454923e-05 1.6101736e-05 3.3968871e-05 -6.4229159e-06 -380.33349 0 1284000 -380.33349 -380.33349 -1.8013481e-08 3.1961546e-08 -6.0156508e-08 -2.5845482e-08 -380.33349 0 1284100 -380.33349 -380.33349 -1.4624774e-08 -5.9325268e-08 1.1816354e-08 3.6345915e-09 -380.33349 0 1284159 -380.33349 -380.33349 1.0035528e-08 -4.8002852e-09 1.2071055e-08 2.2835815e-08 -380.33349 0 Loop time of 1.56314 on 1 procs for 886 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.333331171 -380.333494262 -380.333494262 Force two-norm initial, final = 0.297524 2.31666e-11 Force max component initial, final = 0.245785 1.9951e-11 Final line search alpha, max atom move = 1 1.9951e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3991 | 1.3991 | 1.3991 | 0.0 | 89.51 Neigh | 0.026137 | 0.026137 | 0.026137 | 0.0 | 1.67 Comm | 0.03456 | 0.03456 | 0.03456 | 0.0 | 2.21 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.0010114 | 0.0010114 | 0.0010114 | 0.0 | 0.06 Other | | 0.1021 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 Neighbor list builds = 36 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 : 1284159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284159 -380.39064 -380.39064 3.3243748 169.39693 57.388281 -216.81209 -380.39064 0 1284200 -380.3908 -380.3908 -10.15895 -9.1061308 -17.592232 -3.7784885 -380.3908 0 1284300 -380.39081 -380.39081 1.3573014 4.8080161 -4.7346126 3.9985007 -380.39081 0 1284400 -380.39081 -380.39081 -0.12198968 -0.14713942 0.1075544 -0.32638402 -380.39081 0 1284500 -380.39081 -380.39081 0.38215948 0.15207041 0.30724013 0.68716791 -380.39081 0 1284600 -380.39081 -380.39081 -4.8941412e-05 0.00041081346 5.4637281e-05 -0.00061227498 -380.39081 0 1284628 -380.39081 -380.39081 -0.0093435183 -0.01489539 0.0028115322 -0.015946697 -380.39081 0 Loop time of 0.839001 on 1 procs for 469 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.390643464 -380.390814812 -380.390814812 Force two-norm initial, final = 0.247405 1.93292e-05 Force max component initial, final = 0.189397 1.39321e-05 Final line search alpha, max atom move = 1 1.39321e-05 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73993 | 0.73993 | 0.73993 | 0.0 | 88.19 Neigh | 0.025611 | 0.025611 | 0.025611 | 0.0 | 3.05 Comm | 0.019081 | 0.019081 | 0.019081 | 0.0 | 2.27 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.01 Modify | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.06 Other | | 0.05379 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 1284628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284628 -380.42964 -380.42964 -15.022259 43.076799 115.98719 -204.13077 -380.42964 0 1284700 -380.4298 -380.4298 -2.5955194 2.7282788 -3.0887929 -7.4260441 -380.4298 0 1284788 -380.4298 -380.4298 -0.21600319 -0.20569515 -0.23506706 -0.20724735 -380.4298 0 Loop time of 0.31296 on 1 procs for 160 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.429644028 -380.429799603 -380.429799603 Force two-norm initial, final = 0.210589 0.000396808 Force max component initial, final = 0.178315 0.000205318 Final line search alpha, max atom move = 1 0.000205318 Iterations, force evaluations = 160 320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25932 | 0.25932 | 0.25932 | 0.0 | 82.86 Neigh | 0.026307 | 0.026307 | 0.026307 | 0.0 | 8.41 Comm | 0.0077624 | 0.0077624 | 0.0077624 | 0.0 | 2.48 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.01 Modify | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.05 Other | | 0.01939 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 Neighbor list builds = 33 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 : 1284788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284788 -380.44956 -380.44956 -14.123479 -73.161067 174.71709 -143.92646 -380.44956 0 1284800 -380.44963 -380.44963 -4.121313 4.5551149 -72.891812 55.972758 -380.44963 0 1284900 -380.44966 -380.44966 0.03822667 4.2464454 -1.9072374 -2.2245279 -380.44966 0 1285000 -380.44966 -380.44966 -0.54311002 -0.58350798 -0.84935819 -0.19646388 -380.44966 0 1285100 -380.44966 -380.44966 0.0059382101 0.010527089 0.0022866216 0.0050009197 -380.44966 0 1285200 -380.44966 -380.44966 -0.00045238969 0.003535938 0.0033868601 -0.0082799672 -380.44966 0 1285300 -380.44966 -380.44966 6.7540408e-07 4.7467981e-07 8.0567591e-07 7.4585651e-07 -380.44966 0 1285400 -380.44966 -380.44966 -1.1519807e-09 -4.6175351e-09 4.3454604e-10 7.27047e-10 -380.44966 0 1285460 -380.44966 -380.44966 -6.0975606e-09 3.1901819e-09 -8.4128884e-09 -1.3069975e-08 -380.44966 0 Loop time of 1.17527 on 1 procs for 672 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.449564046 -380.449660325 -380.449660325 Force two-norm initial, final = 0.209148 1.41209e-11 Force max component initial, final = 0.152616 1.14175e-11 Final line search alpha, max atom move = 1 1.14175e-11 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0429 | 1.0429 | 1.0429 | 0.0 | 88.74 Neigh | 0.029614 | 0.029614 | 0.029614 | 0.0 | 2.52 Comm | 0.026423 | 0.026423 | 0.026423 | 0.0 | 2.25 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 0.06 Other | | 0.07546 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36006 ave 36006 max 36006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36006 Ave neighs/atom = 310.397 Neighbor list builds = 41 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 : 1285460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285460 -380.44914 -380.44914 -2.426402 -178.79015 227.74729 -56.23634 -380.44914 0 1285500 -380.44919 -380.44919 -2.0974431 -4.8627971 -1.7762945 0.34676246 -380.44919 0 1285600 -380.44919 -380.44919 -2.8897814 -2.658129 -4.5385818 -1.4726333 -380.44919 0 1285700 -380.44919 -380.44919 -1.8879446 -0.95480882 -2.1796236 -2.5294015 -380.44919 0 1285800 -380.44919 -380.44919 0.058828609 -0.19081338 -0.083078528 0.45037773 -380.44919 0 1285900 -380.44919 -380.44919 -0.0022948171 0.18553332 -0.093914434 -0.098503336 -380.44919 0 1286000 -380.44919 -380.44919 0.007487937 0.0033137822 -0.00054437399 0.019694403 -380.44919 0 1286100 -380.44919 -380.44919 4.5649555e-05 -0.00051062695 -0.00019029402 0.00083786963 -380.44919 0 1286200 -380.44919 -380.44919 2.9478994e-07 -2.0287447e-08 -3.1756207e-07 1.2222193e-06 -380.44919 0 1286300 -380.44919 -380.44919 -8.3994189e-09 9.002789e-09 -2.2449966e-08 -1.1751079e-08 -380.44919 0 1286369 -380.44919 -380.44919 2.323669e-09 -1.5833012e-10 2.962295e-09 4.1670422e-09 -380.44919 0 Loop time of 1.5456 on 1 procs for 909 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.449139978 -380.449193864 -380.449193864 Force two-norm initial, final = 0.258087 1.44269e-11 Force max component initial, final = 0.198933 3.64977e-12 Final line search alpha, max atom move = 1 3.64977e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4041 | 1.4041 | 1.4041 | 0.0 | 90.85 Neigh | 0.006144 | 0.006144 | 0.006144 | 0.0 | 0.40 Comm | 0.03332 | 0.03332 | 0.03332 | 0.0 | 2.16 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.0009532 | 0.0009532 | 0.0009532 | 0.0 | 0.06 Other | | 0.1009 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35986 ave 35986 max 35986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35986 Ave neighs/atom = 310.224 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 : 1286369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286369 -380.4269 -380.4269 16.065014 -250.79944 257.01658 41.977904 -380.4269 0 1286400 -380.42695 -380.42695 9.4954364 13.61956 10.735072 4.1316767 -380.42695 0 1286500 -380.42695 -380.42695 1.9995986 2.2756485 1.6114231 2.1117243 -380.42695 0 1286600 -380.42695 -380.42695 0.54913869 0.73740261 -0.16182409 1.0718375 -380.42695 0 1286700 -380.42695 -380.42695 -0.17061819 0.14234226 -0.41242285 -0.24177399 -380.42695 0 1286800 -380.42695 -380.42695 -0.012924625 -0.0020236722 0.020430551 -0.057180753 -380.42695 0 1286900 -380.42695 -380.42695 0.10049891 0.10103351 0.053567972 0.14689525 -380.42695 0 1286939 -380.42695 -380.42695 0.018689578 0.0067403357 0.025956667 0.023371731 -380.42695 0 Loop time of 1.02093 on 1 procs for 570 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.426899482 -380.42695337 -380.42695337 Force two-norm initial, final = 0.315936 3.51688e-05 Force max component initial, final = 0.224497 2.26682e-05 Final line search alpha, max atom move = 1 2.26682e-05 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92475 | 0.92475 | 0.92475 | 0.0 | 90.58 Neigh | 0.0043676 | 0.0043676 | 0.0043676 | 0.0 | 0.43 Comm | 0.022288 | 0.022288 | 0.022288 | 0.0 | 2.18 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.06 Other | | 0.06879 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35994 ave 35994 max 35994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35994 Ave neighs/atom = 310.293 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 : 1286939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286939 -380.38202 -380.38202 21.863604 -310.70155 241.25176 135.0406 -380.38202 0 1287000 -380.38211 -380.38211 1.014834 2.1749389 0.51358567 0.35597757 -380.38211 0 1287100 -380.38211 -380.38211 1.4341006 0.36932099 3.3987834 0.53419742 -380.38211 0 1287200 -380.38211 -380.38211 0.94260651 0.26589146 0.35560159 2.2063265 -380.38211 0 1287300 -380.38211 -380.38211 -0.29214839 0.45781157 -1.0707491 -0.26350766 -380.38211 0 1287400 -380.38211 -380.38211 0.052395537 0.31256931 0.040241141 -0.19562384 -380.38211 0 1287500 -380.38211 -380.38211 0.01191088 -0.0091773354 -0.011311581 0.056221557 -380.38211 0 1287531 -380.38211 -380.38211 -0.029465932 -0.022587131 -0.048020721 -0.017789943 -380.38211 0 Loop time of 1.05016 on 1 procs for 592 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.382018808 -380.382109904 -380.382109904 Force two-norm initial, final = 0.363542 6.77554e-05 Force max component initial, final = 0.271392 4.19378e-05 Final line search alpha, max atom move = 1 4.19378e-05 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94407 | 0.94407 | 0.94407 | 0.0 | 89.90 Neigh | 0.012869 | 0.012869 | 0.012869 | 0.0 | 1.23 Comm | 0.023067 | 0.023067 | 0.023067 | 0.0 | 2.20 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.06 Other | | 0.06939 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35994 ave 35994 max 35994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35994 Ave neighs/atom = 310.293 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 : 1287531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287531 -380.31627 -380.31627 0.12248772 -390.12372 163.94567 226.54551 -380.31627 0 1287600 -380.31645 -380.31645 -0.36781825 2.3691873 -7.2481766 3.7755345 -380.31645 0 1287700 -380.31645 -380.31645 0.41982946 0.87363175 -0.41041744 0.79627408 -380.31645 0 1287800 -380.31645 -380.31645 0.023294347 -0.028999312 0.14172474 -0.042842391 -380.31645 0 1287818 -380.31645 -380.31645 -0.0019359642 -0.020600356 -0.053671641 0.068464105 -380.31645 0 Loop time of 0.516986 on 1 procs for 287 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.316271504 -380.316452763 -380.316452763 Force two-norm initial, final = 0.420262 7.95248e-05 Force max component initial, final = 0.340771 5.97952e-05 Final line search alpha, max atom move = 1 5.97952e-05 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45108 | 0.45108 | 0.45108 | 0.0 | 87.25 Neigh | 0.020127 | 0.020127 | 0.020127 | 0.0 | 3.89 Comm | 0.01221 | 0.01221 | 0.01221 | 0.0 | 2.36 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00032139 | 0.00032139 | 0.00032139 | 0.0 | 0.06 Other | | 0.03319 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35998 ave 35998 max 35998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35998 Ave neighs/atom = 310.328 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 : 1287818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287818 -380.23469 -380.23469 -15.215393 -460.37138 72.183801 342.5414 -380.23469 0 1287900 -380.23512 -380.23512 3.5122634 2.1842258 3.9429821 4.4095823 -380.23512 0 1288000 -380.23513 -380.23513 1.0511752 0.13487326 0.41647632 2.6021761 -380.23513 0 1288100 -380.23513 -380.23513 -0.0042121285 0.0050162139 0.0032640074 -0.020916607 -380.23513 0 1288200 -380.23513 -380.23513 1.9313132e-07 1.59523e-07 -5.7478567e-07 9.9465663e-07 -380.23513 0 1288300 -380.23513 -380.23513 -1.2370473e-08 -2.0822047e-08 -4.4278546e-08 2.7989175e-08 -380.23513 0 1288400 -380.23513 -380.23513 -1.3183666e-09 7.6415128e-09 2.1227519e-10 -1.1808888e-08 -380.23513 0 1288413 -380.23513 -380.23513 4.560946e-09 3.0886865e-09 2.192656e-09 8.4014955e-09 -380.23513 0 Loop time of 1.05176 on 1 procs for 595 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.234692589 -380.235127482 -380.235127482 Force two-norm initial, final = 0.508492 1.03263e-11 Force max component initial, final = 0.402131 7.33714e-12 Final line search alpha, max atom move = 1 7.33714e-12 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93318 | 0.93318 | 0.93318 | 0.0 | 88.73 Neigh | 0.02592 | 0.02592 | 0.02592 | 0.0 | 2.46 Comm | 0.023563 | 0.023563 | 0.023563 | 0.0 | 2.24 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.01 Modify | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.06 Other | | 0.06836 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 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 : 1288413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288413 -380.14445 -380.14445 8.8685186 -442.9515 21.445249 448.1118 -380.14445 0 1288500 -380.14528 -380.14528 -0.48895693 -2.2744519 2.823895 -2.0163139 -380.14528 0 1288600 -380.14528 -380.14528 -0.14152233 -1.6056824 -0.093402276 1.2745177 -380.14528 0 1288700 -380.14528 -380.14528 0.1519533 -0.038924481 -0.30658349 0.80136786 -380.14528 0 1288800 -380.14528 -380.14528 0.043839474 0.065233859 0.064238059 0.0020465035 -380.14528 0 1288900 -380.14528 -380.14528 0.0074426839 -0.028048319 -0.0053991498 0.055775521 -380.14528 0 1289000 -380.14528 -380.14528 -0.00073170215 -0.00029947727 -0.00060547218 -0.001290157 -380.14528 0 1289100 -380.14528 -380.14528 0.0025537496 0.0024700214 0.0030874458 0.0021037816 -380.14528 0 1289200 -380.14528 -380.14528 4.165732e-10 -3.1388487e-08 1.5068296e-08 1.756991e-08 -380.14528 0 1289275 -380.14528 -380.14528 4.5497374e-08 1.8240507e-08 1.9023618e-08 9.9227998e-08 -380.14528 0 Loop time of 1.56419 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 = -380.144445577 -380.145284999 -380.145284999 Force two-norm initial, final = 0.558065 9.02341e-11 Force max component initial, final = 0.391419 8.66546e-11 Final line search alpha, max atom move = 1 8.66546e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3886 | 1.3886 | 1.3886 | 0.0 | 88.78 Neigh | 0.036572 | 0.036572 | 0.036572 | 0.0 | 2.34 Comm | 0.034993 | 0.034993 | 0.034993 | 0.0 | 2.24 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00091839 | 0.00091839 | 0.00091839 | 0.0 | 0.06 Other | | 0.1029 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35970 ave 35970 max 35970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35970 Ave neighs/atom = 310.086 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 : 1289275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289275 -380.05502 -380.05502 74.042539 -288.59287 21.232048 489.48844 -380.05502 0 1289300 -380.05607 -380.05607 -1.8336399 -14.378324 10.711942 -1.8345376 -380.05607 0 1289400 -380.05614 -380.05614 2.4786233 3.403066 1.6243034 2.4085007 -380.05614 0 1289500 -380.05614 -380.05614 -0.074563693 -0.095839625 0.042291229 -0.17014268 -380.05614 0 1289600 -380.05614 -380.05614 -0.075210319 0.015335528 -0.18733334 -0.053633146 -380.05614 0 1289700 -380.05614 -380.05614 -2.0379829e-05 -0.00010535621 -0.00011412833 0.00015834506 -380.05614 0 1289800 -380.05614 -380.05614 -1.2687193e-07 -1.4564354e-07 -1.1951608e-07 -1.1545617e-07 -380.05614 0 1289900 -380.05614 -380.05614 6.1122187e-08 7.419507e-08 4.8248208e-08 6.0923282e-08 -380.05614 0 1290000 -380.05614 -380.05614 -3.1895657e-09 -2.3321677e-09 -3.6963676e-09 -3.5401617e-09 -380.05614 0 1290010 -380.05614 -380.05614 3.9197767e-09 7.3722829e-09 3.364995e-09 1.0220522e-09 -380.05614 0 Loop time of 1.34994 on 1 procs for 735 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.055020479 -380.056144153 -380.056144153 Force two-norm initial, final = 0.509004 7.31263e-12 Force max component initial, final = 0.427568 6.44125e-12 Final line search alpha, max atom move = 1 6.44125e-12 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1818 | 1.1818 | 1.1818 | 0.0 | 87.54 Neigh | 0.047995 | 0.047995 | 0.047995 | 0.0 | 3.56 Comm | 0.031135 | 0.031135 | 0.031135 | 0.0 | 2.31 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.06 Other | | 0.08808 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 1290010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290010 -379.97571 -379.97571 98.671451 -179.04631 35.224047 439.83662 -379.97571 0 1290100 -379.97672 -379.97672 0.74365411 1.8937851 -0.03073967 0.36791689 -379.97672 0 1290200 -379.97673 -379.97673 0.11699768 0.24576 0.14328356 -0.038050537 -379.97673 0 1290300 -379.97673 -379.97673 0.18078213 0.25488634 0.24580836 0.041651692 -379.97673 0 1290339 -379.97673 -379.97673 -0.006222834 -0.0020238228 -0.0075275644 -0.0091171148 -379.97673 0 Loop time of 0.59853 on 1 procs for 329 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.975706623 -379.976726146 -379.976726146 Force two-norm initial, final = 0.429953 2.04117e-05 Force max component initial, final = 0.384224 7.9635e-06 Final line search alpha, max atom move = 1 7.9635e-06 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51519 | 0.51519 | 0.51519 | 0.0 | 86.08 Neigh | 0.030531 | 0.030531 | 0.030531 | 0.0 | 5.10 Comm | 0.014144 | 0.014144 | 0.014144 | 0.0 | 2.36 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.01 Modify | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.06 Other | | 0.03827 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 1290339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290339 -379.91131 -379.91131 24.784069 -270.93504 38.460049 306.82719 -379.91131 0 1290400 -379.91185 -379.91185 5.4686487 4.4599475 2.3404419 9.6055566 -379.91185 0 1290500 -379.91186 -379.91186 -1.5741908 -3.0541965 -0.78648029 -0.88189554 -379.91186 0 1290600 -379.91186 -379.91186 -1.5102353 -2.374536 -0.22506513 -1.9311047 -379.91186 0 1290700 -379.91186 -379.91186 0.066525346 2.2932404 -1.1507209 -0.94294346 -379.91186 0 1290800 -379.91186 -379.91186 -0.0021408648 -0.0076414282 -0.0021960217 0.0034148554 -379.91186 0 1290900 -379.91186 -379.91186 -8.1717955e-07 0.00011268356 0.00040594429 -0.00052107939 -379.91186 0 1291000 -379.91186 -379.91186 -1.4726707e-05 -4.1785891e-06 -2.5216524e-05 -1.4785007e-05 -379.91186 0 1291100 -379.91186 -379.91186 5.7685746e-10 1.2216473e-09 3.0301521e-08 -2.9792596e-08 -379.91186 0 1291196 -379.91186 -379.91186 7.6448397e-09 1.6562466e-08 -6.5344695e-09 1.2906522e-08 -379.91186 0 Loop time of 1.55941 on 1 procs for 857 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.911312715 -379.911858715 -379.911858715 Force two-norm initial, final = 0.367671 2.18243e-11 Force max component initial, final = 0.268057 1.44723e-11 Final line search alpha, max atom move = 1 1.44723e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3923 | 1.3923 | 1.3923 | 0.0 | 89.28 Neigh | 0.026611 | 0.026611 | 0.026611 | 0.0 | 1.71 Comm | 0.034778 | 0.034778 | 0.034778 | 0.0 | 2.23 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.0009172 | 0.0009172 | 0.0009172 | 0.0 | 0.06 Other | | 0.1046 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 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 : 1291196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291196 -379.86328 -379.86328 -32.015943 -309.91184 29.256987 184.60702 -379.86328 0 1291200 -379.86335 -379.86335 226.35012 199.28943 279.09543 200.66551 -379.86335 0 1291300 -379.86348 -379.86348 -0.40610508 -0.87895811 0.69364807 -1.0330052 -379.86348 0 1291400 -379.86348 -379.86348 -0.02226903 -0.017150032 -0.034413097 -0.015243962 -379.86348 0 1291500 -379.86348 -379.86348 -0.001233789 -0.0012103075 -0.0013580965 -0.0011329629 -379.86348 0 1291561 -379.86348 -379.86348 -0.0010196951 -0.0010215547 -0.0010078661 -0.0010296645 -379.86348 0 Loop time of 0.637122 on 1 procs for 365 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.863275584 -379.863483383 -379.863483383 Force two-norm initial, final = 0.319383 1.546e-06 Force max component initial, final = 0.270761 8.99478e-07 Final line search alpha, max atom move = 1 8.99478e-07 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56514 | 0.56514 | 0.56514 | 0.0 | 88.70 Neigh | 0.015554 | 0.015554 | 0.015554 | 0.0 | 2.44 Comm | 0.014524 | 0.014524 | 0.014524 | 0.0 | 2.28 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.00038147 | 0.00038147 | 0.00038147 | 0.0 | 0.06 Other | | 0.04143 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 1291561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291561 -379.83497 -379.83497 -21.14135 -178.431 10.375623 104.63133 -379.83497 0 1291600 -379.83502 -379.83502 7.1831352 4.7619323 13.225468 3.5620056 -379.83502 0 1291700 -379.83503 -379.83503 -0.38763605 -0.71312981 -0.188309 -0.26146934 -379.83503 0 1291800 -379.83503 -379.83503 -0.053841427 0.077063302 -0.11728223 -0.12130535 -379.83503 0 1291900 -379.83503 -379.83503 -0.13294714 -0.17906201 -0.056443306 -0.1633361 -379.83503 0 1292000 -379.83503 -379.83503 -0.0022888144 0.0036344935 -0.00016900568 -0.010331931 -379.83503 0 1292093 -379.83503 -379.83503 0.00075212799 0.0028752346 -0.00034796533 -0.00027088529 -379.83503 0 Loop time of 0.92303 on 1 procs for 532 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.834973416 -379.835027152 -379.835027152 Force two-norm initial, final = 0.182085 2.5915e-06 Force max component initial, final = 0.155889 2.51222e-06 Final line search alpha, max atom move = 1 2.51222e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83101 | 0.83101 | 0.83101 | 0.0 | 90.03 Neigh | 0.0092893 | 0.0092893 | 0.0092893 | 0.0 | 1.01 Comm | 0.020436 | 0.020436 | 0.020436 | 0.0 | 2.21 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.06 Other | | 0.06166 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 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 : 1292093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292093 -379.82945 -379.82945 10.059775 10.261735 -13.491107 33.408699 -379.82945 0 1292100 -379.82946 -379.82946 0.94968676 -0.34146019 0.21818777 2.9723327 -379.82946 0 1292200 -379.82946 -379.82946 0.068785667 0.18927098 0.94386034 -0.92677433 -379.82946 0 1292300 -379.82946 -379.82946 0.0086069089 0.014640981 0.014834526 -0.00365478 -379.82946 0 1292393 -379.82946 -379.82946 -0.0010027444 -0.016684964 0.0036447474 0.010031983 -379.82946 0 Loop time of 0.504353 on 1 procs for 300 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.829454027 -379.829460449 -379.829460449 Force two-norm initial, final = 0.0340394 1.75068e-05 Force max component initial, final = 0.0291878 1.4577e-05 Final line search alpha, max atom move = 1 1.4577e-05 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45562 | 0.45562 | 0.45562 | 0.0 | 90.34 Neigh | 0.0037308 | 0.0037308 | 0.0037308 | 0.0 | 0.74 Comm | 0.011229 | 0.011229 | 0.011229 | 0.0 | 2.23 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.06 Other | | 0.03341 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1292393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292393 -379.84749 -379.84749 29.806406 174.42306 -32.049898 -52.953939 -379.84749 0 1292400 -379.84755 -379.84755 -7.566913 -9.6421026 1.1311416 -14.189778 -379.84755 0 1292500 -379.84757 -379.84757 2.5234271 4.8019733 3.2995313 -0.53122326 -379.84757 0 1292600 -379.84757 -379.84757 -1.3312668 -1.4763012 -1.2896566 -1.2278425 -379.84757 0 1292700 -379.84757 -379.84757 0.11756046 0.46473367 -0.86411592 0.75206364 -379.84757 0 1292800 -379.84757 -379.84757 -0.013458401 0.0058092318 -0.024314201 -0.021870234 -379.84757 0 1292900 -379.84757 -379.84757 0.0035187555 0.0024635521 0.0048831393 0.0032095751 -379.84757 0 1293000 -379.84757 -379.84757 -1.6986662e-05 -1.114905e-05 -2.3243467e-05 -1.656747e-05 -379.84757 0 1293100 -379.84757 -379.84757 1.0167955e-07 1.6133254e-06 -1.633818e-06 3.2553125e-07 -379.84757 0 1293197 -379.84757 -379.84757 -5.1648299e-08 -7.5332713e-08 -2.1657788e-08 -5.7954395e-08 -379.84757 0 Loop time of 1.40057 on 1 procs for 804 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.847487946 -379.84756882 -379.84756882 Force two-norm initial, final = 0.16466 8.5506e-11 Force max component initial, final = 0.152387 6.58092e-11 Final line search alpha, max atom move = 1 6.58092e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2495 | 1.2495 | 1.2495 | 0.0 | 89.21 Neigh | 0.02554 | 0.02554 | 0.02554 | 0.0 | 1.82 Comm | 0.031847 | 0.031847 | 0.031847 | 0.0 | 2.27 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.06 Other | | 0.0927 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 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 : 1293197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293197 -379.8881 -379.8881 -3.7277138 209.21116 -39.695556 -180.69875 -379.8881 0 1293200 -379.88815 -379.88815 80.651491 11.702465 239.94772 -9.6957173 -379.88815 0 1293300 -379.88849 -379.88849 0.91581746 0.74238397 0.52979108 1.4752773 -379.88849 0 1293400 -379.88849 -379.88849 0.63994081 2.3217729 0.37905152 -0.78100195 -379.88849 0 1293500 -379.88849 -379.88849 -0.0070018164 -0.011619899 -0.011590217 0.0022046668 -379.88849 0 1293600 -379.88849 -379.88849 0.0010770375 0.0021727766 -0.00084754398 0.00190588 -379.88849 0 1293700 -379.88849 -379.88849 -1.2538488e-06 1.3976742e-06 -3.2665457e-06 -1.892675e-06 -379.88849 0 1293799 -379.88849 -379.88849 7.08612e-09 1.9764791e-09 7.9232476e-09 1.1358633e-08 -379.88849 0 Loop time of 1.06282 on 1 procs for 602 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.888104047 -379.888487674 -379.888487674 Force two-norm initial, final = 0.251819 1.55549e-11 Force max component initial, final = 0.18278 9.92439e-12 Final line search alpha, max atom move = 1 9.92439e-12 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93017 | 0.93017 | 0.93017 | 0.0 | 87.52 Neigh | 0.037789 | 0.037789 | 0.037789 | 0.0 | 3.56 Comm | 0.024724 | 0.024724 | 0.024724 | 0.0 | 2.33 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.06 Other | | 0.06933 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 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 : 1293799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293799 -379.95092 -379.95092 -85.165642 117.95643 -36.807082 -336.64627 -379.95092 0 1293800 -379.95095 -379.95095 98.993096 143.69668 90.414516 62.868091 -379.95095 0 1293900 -379.95191 -379.95191 -6.1501807 -19.579412 -1.3984295 2.5272996 -379.95191 0 1294000 -379.95192 -379.95192 -1.7388449 1.5996566 -3.49418 -3.3220113 -379.95192 0 1294100 -379.95192 -379.95192 -0.29045013 -0.54166684 -0.07212008 -0.25756346 -379.95192 0 1294200 -379.95192 -379.95192 0.052980181 0.085527139 -0.13073499 0.2041484 -379.95192 0 1294300 -379.95192 -379.95192 0.0061855099 0.0096757423 0.0031147477 0.0057660396 -379.95192 0 1294400 -379.95192 -379.95192 0.0010393468 0.0010026674 0.0011451468 0.00097022614 -379.95192 0 1294411 -379.95192 -379.95192 -6.5089282e-05 -8.8983613e-05 2.4486699e-05 -0.00013077093 -379.95192 0 Loop time of 1.09254 on 1 procs for 612 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.950917825 -379.951924643 -379.951924643 Force two-norm initial, final = 0.327998 5.17254e-07 Force max component initial, final = 0.294096 1.14251e-07 Final line search alpha, max atom move = 1 1.14251e-07 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95581 | 0.95581 | 0.95581 | 0.0 | 87.49 Neigh | 0.038564 | 0.038564 | 0.038564 | 0.0 | 3.53 Comm | 0.025791 | 0.025791 | 0.025791 | 0.0 | 2.36 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.06 Other | | 0.07157 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 1294411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294411 -380.03347 -380.03347 -66.647924 215.80925 -22.996066 -392.75695 -380.03347 0 1294500 -380.03468 -380.03468 1.8577774 7.8026358 -1.8905644 -0.33873912 -380.03468 0 1294600 -380.03468 -380.03468 0.8086699 1.504397 0.32506793 0.59654476 -380.03468 0 1294700 -380.03468 -380.03468 0.13978255 0.25664242 0.15423931 0.0084659121 -380.03468 0 1294800 -380.03468 -380.03468 0.0036409545 0.0017802353 -0.0035899066 0.012732535 -380.03468 0 1294900 -380.03468 -380.03468 2.4671747e-05 4.5841708e-05 5.8302798e-05 -3.0129266e-05 -380.03468 0 1295000 -380.03468 -380.03468 -1.0714558e-06 5.7433394e-07 -1.5800991e-06 -2.2086021e-06 -380.03468 0 1295100 -380.03468 -380.03468 3.9706872e-08 6.5198176e-08 1.0196336e-07 -4.8040917e-08 -380.03468 0 1295200 -380.03468 -380.03468 -1.6414356e-08 -1.8079387e-08 9.9505619e-09 -4.1114243e-08 -380.03468 0 1295256 -380.03468 -380.03468 -2.9688822e-09 -3.1163272e-09 -3.8108564e-09 -1.979463e-09 -380.03468 0 Loop time of 1.45376 on 1 procs for 845 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.03347117 -380.03467998 -380.03467998 Force two-norm initial, final = 0.406174 4.79441e-12 Force max component initial, final = 0.343059 3.32816e-12 Final line search alpha, max atom move = 1 3.32816e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2882 | 1.2882 | 1.2882 | 0.0 | 88.61 Neigh | 0.037128 | 0.037128 | 0.037128 | 0.0 | 2.55 Comm | 0.033018 | 0.033018 | 0.033018 | 0.0 | 2.27 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.06 Other | | 0.0944 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 1295256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295256 -380.12638 -380.12638 30.153587 436.27127 -17.026123 -328.78438 -380.12638 0 1295300 -380.12716 -380.12716 -31.850714 -33.932048 -50.360769 -11.259326 -380.12716 0 1295400 -380.12719 -380.12719 -0.41576035 -0.66450115 -0.88588993 0.30311002 -380.12719 0 1295500 -380.12719 -380.12719 0.80200173 -0.016221945 0.092105657 2.3301215 -380.12719 0 1295600 -380.12719 -380.12719 -0.027516612 -0.19658661 -0.20068494 0.31472172 -380.12719 0 1295700 -380.12719 -380.12719 -0.0099777485 -0.018347133 -0.042279815 0.030693702 -380.12719 0 1295800 -380.12719 -380.12719 0.00019942681 0.00035273193 0.00070709607 -0.00046154757 -380.12719 0 1295900 -380.12719 -380.12719 1.2964717e-05 -0.0003346337 -0.00098330532 0.0013568332 -380.12719 0 1296000 -380.12719 -380.12719 4.143863e-06 1.2899475e-05 -5.3765899e-06 4.9087041e-06 -380.12719 0 1296100 -380.12719 -380.12719 -4.1964567e-09 -7.0959106e-09 5.0663138e-09 -1.0559773e-08 -380.12719 0 1296141 -380.12719 -380.12719 -3.0178239e-09 -1.3755992e-08 -9.4985074e-09 1.4201027e-08 -380.12719 0 Loop time of 1.53216 on 1 procs for 885 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.126379169 -380.127187052 -380.127187052 Force two-norm initial, final = 0.485257 2.4346e-11 Force max component initial, final = 0.381011 1.24048e-11 Final line search alpha, max atom move = 1 1.24048e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3528 | 1.3528 | 1.3528 | 0.0 | 88.30 Neigh | 0.04098 | 0.04098 | 0.04098 | 0.0 | 2.67 Comm | 0.035377 | 0.035377 | 0.035377 | 0.0 | 2.31 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.02 Modify | 0.00095797 | 0.00095797 | 0.00095797 | 0.0 | 0.06 Other | | 0.1018 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 1296141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296141 -380.21755 -380.21755 93.384549 540.89618 -54.415675 -206.32686 -380.21755 0 1296200 -380.2179 -380.2179 -9.7294766 -16.547365 -5.3485542 -7.2925105 -380.2179 0 1296300 -380.2179 -380.2179 0.94607132 0.84001777 1.1780539 0.82014229 -380.2179 0 1296400 -380.2179 -380.2179 -0.00029491782 -0.00053740949 0.004560804 -0.004908148 -380.2179 0 1296500 -380.2179 -380.2179 -7.4477651e-05 -0.00014732408 -8.6455767e-07 -7.524431e-05 -380.2179 0 1296600 -380.2179 -380.2179 -8.9219744e-09 2.1345017e-09 2.9182902e-09 -3.1818715e-08 -380.2179 0 1296674 -380.2179 -380.2179 1.6840345e-09 -7.1237579e-09 1.6324536e-09 1.0543408e-08 -380.2179 0 Loop time of 0.940331 on 1 procs for 533 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.217550856 -380.217901235 -380.217901235 Force two-norm initial, final = 0.510614 1.99085e-11 Force max component initial, final = 0.472363 9.20945e-12 Final line search alpha, max atom move = 1 9.20945e-12 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83103 | 0.83103 | 0.83103 | 0.0 | 88.38 Neigh | 0.023593 | 0.023593 | 0.023593 | 0.0 | 2.51 Comm | 0.021829 | 0.021829 | 0.021829 | 0.0 | 2.32 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.06 Other | | 0.0632 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 1296674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296674 -380.29713 -380.29713 97.570099 506.34347 -134.79318 -78.839991 -380.29713 0 1296700 -380.29725 -380.29725 3.2483373 3.4929536 2.0931185 4.1589399 -380.29725 0 1296800 -380.29725 -380.29725 -0.23461784 -0.85747581 -0.54809976 0.70172205 -380.29725 0 1296900 -380.29725 -380.29725 0.53001343 0.49997011 0.86060476 0.22946541 -380.29725 0 1297000 -380.29725 -380.29725 0.022838573 0.023647354 0.034011441 0.010856923 -380.29725 0 1297100 -380.29725 -380.29725 0.046412931 0.024799649 0.071124667 0.043314478 -380.29725 0 1297200 -380.29725 -380.29725 0.0026940376 0.0042770318 0.0012792825 0.0025257985 -380.29725 0 1297300 -380.29725 -380.29725 9.1411227e-05 -8.7987247e-05 0.00020832153 0.0001538994 -380.29725 0 1297400 -380.29725 -380.29725 -1.3113253e-05 -1.7225316e-05 -7.0320579e-06 -1.5082384e-05 -380.29725 0 1297500 -380.29725 -380.29725 1.337396e-09 2.0763785e-08 -2.2495406e-08 5.7438089e-09 -380.29725 0 1297557 -380.29725 -380.29725 -1.1485313e-09 1.1795502e-09 -1.241049e-08 7.7853454e-09 -380.29725 0 Loop time of 1.44241 on 1 procs for 883 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.29713128 -380.297253694 -380.297253694 Force two-norm initial, final = 0.463185 1.35202e-11 Force max component initial, final = 0.442205 1.08411e-11 Final line search alpha, max atom move = 1 1.08411e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3032 | 1.3032 | 1.3032 | 0.0 | 90.35 Neigh | 0.0090053 | 0.0090053 | 0.0090053 | 0.0 | 0.62 Comm | 0.032477 | 0.032477 | 0.032477 | 0.0 | 2.25 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00085068 | 0.00085068 | 0.00085068 | 0.0 | 0.06 Other | | 0.0967 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35962 ave 35962 max 35962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35962 Ave neighs/atom = 310.017 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 : 1297557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297557 -380.35791 -380.35791 76.831622 432.79523 -210.08649 7.7861332 -380.35791 0 1297600 -380.35799 -380.35799 1.4250703 -1.7595772 1.8223131 4.212475 -380.35799 0 1297700 -380.35799 -380.35799 0.042362892 -0.013533077 0.10015081 0.040470939 -380.35799 0 1297800 -380.35799 -380.35799 0.00032631418 0.0042496453 -0.0011662384 -0.0021044643 -380.35799 0 1297900 -380.35799 -380.35799 0.00024972627 0.00013962512 0.00037632978 0.00023322392 -380.35799 0 1298000 -380.35799 -380.35799 -7.3605285e-07 -9.9658164e-07 -4.0919582e-07 -8.023811e-07 -380.35799 0 1298100 -380.35799 -380.35799 -8.5112402e-08 -6.0230053e-08 -1.3056449e-07 -6.4542667e-08 -380.35799 0 1298108 -380.35799 -380.35799 1.6358809e-09 1.6823877e-08 -1.8845245e-09 -1.003171e-08 -380.35799 0 Loop time of 0.955088 on 1 procs for 551 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.357911211 -380.35798796 -380.35798796 Force two-norm initial, final = 0.420261 1.8681e-11 Force max component initial, final = 0.377995 1.46902e-11 Final line search alpha, max atom move = 1 1.46902e-11 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86302 | 0.86302 | 0.86302 | 0.0 | 90.36 Neigh | 0.0030856 | 0.0030856 | 0.0030856 | 0.0 | 0.32 Comm | 0.022231 | 0.022231 | 0.022231 | 0.0 | 2.33 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 0.06 Other | | 0.06601 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 1298108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298108 -380.39654 -380.39654 57.074783 354.93045 -228.19198 44.485878 -380.39654 0 1298200 -380.39661 -380.39661 1.4915438 1.4236946 0.97612594 2.074811 -380.39661 0 1298300 -380.39661 -380.39661 -0.080582535 -0.10430509 -0.049932137 -0.087510377 -380.39661 0 1298400 -380.39661 -380.39661 -0.0025947187 -0.063874154 0.012562773 0.043527224 -380.39661 0 1298500 -380.39661 -380.39661 -0.00087850512 -0.00075328708 -0.00062940925 -0.001252819 -380.39661 0 1298600 -380.39661 -380.39661 -1.7362939e-07 -2.1757124e-07 -2.3465789e-07 -6.8659034e-08 -380.39661 0 1298700 -380.39661 -380.39661 -7.3032609e-10 2.3589476e-09 -3.634994e-09 -9.1493188e-10 -380.39661 0 1298726 -380.39661 -380.39661 -2.1169384e-09 -7.3196802e-09 2.0158406e-10 7.6728093e-10 -380.39661 0 Loop time of 1.05102 on 1 procs for 618 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.39654087 -380.396609273 -380.396609273 Force two-norm initial, final = 0.370758 7.48084e-12 Force max component initial, final = 0.310005 6.39193e-12 Final line search alpha, max atom move = 1 6.39193e-12 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95125 | 0.95125 | 0.95125 | 0.0 | 90.51 Neigh | 0.0035303 | 0.0035303 | 0.0035303 | 0.0 | 0.34 Comm | 0.023467 | 0.023467 | 0.023467 | 0.0 | 2.23 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.0006566 | 0.0006566 | 0.0006566 | 0.0 | 0.06 Other | | 0.07197 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1298726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298726 -380.4133 -380.4133 38.66189 266.40463 -199.49649 49.07753 -380.4133 0 1298800 -380.41335 -380.41335 -0.65370917 -0.80341098 -0.91271631 -0.24500023 -380.41335 0 1298900 -380.41335 -380.41335 0.32747463 0.64062297 0.16436962 0.17743129 -380.41335 0 1299000 -380.41335 -380.41335 0.0035486939 0.0036641263 0.003236875 0.0037450805 -380.41335 0 1299100 -380.41335 -380.41335 -1.5679418e-05 -7.8122761e-05 0.00020440592 -0.00017332142 -380.41335 0 1299200 -380.41335 -380.41335 -7.4341465e-07 -4.8592313e-07 -7.7300206e-07 -9.7131876e-07 -380.41335 0 1299239 -380.41335 -380.41335 2.1656365e-09 4.4845996e-08 -4.0097142e-09 -3.4339372e-08 -380.41335 0 Loop time of 0.845385 on 1 procs for 513 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.413297491 -380.413351519 -380.413351519 Force two-norm initial, final = 0.294195 5.02172e-11 Force max component initial, final = 0.232695 3.91655e-11 Final line search alpha, max atom move = 1 3.91655e-11 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76463 | 0.76463 | 0.76463 | 0.0 | 90.45 Neigh | 0.0034139 | 0.0034139 | 0.0034139 | 0.0 | 0.40 Comm | 0.018967 | 0.018967 | 0.018967 | 0.0 | 2.24 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.06 Other | | 0.05774 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 1299239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299239 -380.40977 -380.40977 21.386316 151.5387 -145.98275 58.603006 -380.40977 0 1299300 -380.40981 -380.40981 2.1351257 7.8321903 -2.7431905 1.3163774 -380.40981 0 1299400 -380.40981 -380.40981 0.064992009 0.09916748 0.10836914 -0.01256059 -380.40981 0 1299500 -380.40981 -380.40981 0.0079494194 0.0080159844 0.0084526252 0.0073796487 -380.40981 0 1299508 -380.40981 -380.40981 0.00083961724 0.0013325066 0.0045913803 -0.0034050352 -380.40981 0 Loop time of 0.44879 on 1 procs for 269 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.409773051 -380.409813752 -380.409813752 Force two-norm initial, final = 0.191482 1.24105e-05 Force max component initial, final = 0.132368 4.01113e-06 Final line search alpha, max atom move = 1 4.01113e-06 Iterations, force evaluations = 269 538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40288 | 0.40288 | 0.40288 | 0.0 | 89.77 Neigh | 0.0051351 | 0.0051351 | 0.0051351 | 0.0 | 1.14 Comm | 0.010245 | 0.010245 | 0.010245 | 0.0 | 2.28 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.01 Modify | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.06 Other | | 0.0302 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 1299508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299508 -380.38741 -380.38741 12.963351 31.999627 -85.319078 92.209504 -380.38741 0 1299600 -380.38746 -380.38746 -0.6785157 3.7397985 -0.48793684 -5.2874087 -380.38746 0 1299700 -380.38746 -380.38746 -0.28855696 0.056867474 1.0022595 -1.9247979 -380.38746 0 1299800 -380.38746 -380.38746 -0.022295107 -0.31317372 -0.28865621 0.53494461 -380.38746 0 1299900 -380.38746 -380.38746 -0.016153247 -0.039416958 -0.02895031 0.019907527 -380.38746 0 1300000 -380.38746 -380.38746 -0.0083605496 0.004072304 -0.0036114231 -0.02554253 -380.38746 0 1300100 -380.38746 -380.38746 -0.00013193349 0.00025104548 0.0004089675 -0.0010558134 -380.38746 0 1300200 -380.38746 -380.38746 -8.534464e-06 -8.2700217e-06 -3.2631905e-06 -1.407018e-05 -380.38746 0 1300300 -380.38746 -380.38746 1.8161745e-08 1.4673738e-08 8.2968213e-08 -4.3156716e-08 -380.38746 0 1300377 -380.38746 -380.38746 -5.0211618e-09 -1.1943441e-08 -1.076259e-09 -2.0437858e-09 -380.38746 0 Loop time of 1.51051 on 1 procs for 869 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.387414774 -380.387463376 -380.387463376 Force two-norm initial, final = 0.114955 1.09632e-11 Force max component initial, final = 0.0805468 1.04329e-11 Final line search alpha, max atom move = 1 1.04329e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3517 | 1.3517 | 1.3517 | 0.0 | 89.49 Neigh | 0.019009 | 0.019009 | 0.019009 | 0.0 | 1.26 Comm | 0.034444 | 0.034444 | 0.034444 | 0.0 | 2.28 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00086641 | 0.00086641 | 0.00086641 | 0.0 | 0.06 Other | | 0.1043 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 1300377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300377 -380.34725 -380.34725 3.8444855 -91.78189 -25.324594 128.63994 -380.34725 0 1300400 -380.34732 -380.34732 -8.5515374 -5.4722569 -13.527588 -6.6547674 -380.34732 0 1300500 -380.34733 -380.34733 -0.77033651 -1.4987301 0.62040868 -1.4326881 -380.34733 0 1300600 -380.34733 -380.34733 -0.11190036 -0.13853458 -0.047349996 -0.14981651 -380.34733 0 1300700 -380.34733 -380.34733 -0.020681458 0.012985002 -0.07296048 -0.0020688976 -380.34733 0 1300800 -380.34733 -380.34733 -1.1623094e-05 -5.0466129e-05 -5.4172051e-05 6.97689e-05 -380.34733 0 1300900 -380.34733 -380.34733 -1.2075375e-07 -5.3339688e-08 -6.1384367e-08 -2.4753721e-07 -380.34733 0 1300978 -380.34733 -380.34733 1.5745702e-09 -1.9791081e-08 7.4669884e-09 1.7047804e-08 -380.34733 0 Loop time of 1.02919 on 1 procs for 601 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 = -380.347254787 -380.347325991 -380.347325991 Force two-norm initial, final = 0.141707 2.44597e-11 Force max component initial, final = 0.112372 1.72899e-11 Final line search alpha, max atom move = 1 1.72899e-11 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92344 | 0.92344 | 0.92344 | 0.0 | 89.72 Neigh | 0.011202 | 0.011202 | 0.011202 | 0.0 | 1.09 Comm | 0.023325 | 0.023325 | 0.023325 | 0.0 | 2.27 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.07 Other | | 0.0704 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 1300978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300978 -380.28958 -380.28958 2.5552632 -193.6805 29.802687 171.5436 -380.28958 0 1301000 -380.28968 -380.28968 2.1851372 -7.1070564 -3.4564786 17.118946 -380.28968 0 1301100 -380.2897 -380.2897 1.9623727 4.3928437 -2.9769696 4.4712441 -380.2897 0 1301200 -380.2897 -380.2897 -1.1969769 -0.84754493 -1.4316592 -1.3117267 -380.2897 0 1301300 -380.2897 -380.2897 -0.432598 -0.54374579 0.34884914 -1.1028974 -380.2897 0 1301400 -380.2897 -380.2897 0.31161663 0.037948261 0.44799006 0.44891159 -380.2897 0 1301500 -380.2897 -380.2897 -0.0011677516 0.0018863092 -0.0011623696 -0.0042271944 -380.2897 0 1301600 -380.2897 -380.2897 2.7015305e-05 0.00036294084 -1.980397e-05 -0.00026209095 -380.2897 0 1301700 -380.2897 -380.2897 -2.6848114e-06 -2.7737716e-05 2.3243669e-05 -3.5603875e-06 -380.2897 0 1301800 -380.2897 -380.2897 -5.4121934e-08 -4.597419e-09 -8.4370762e-08 -7.3397622e-08 -380.2897 0 1301835 -380.2897 -380.2897 -8.1815884e-09 -9.8034114e-09 -7.9733376e-09 -6.7680161e-09 -380.2897 0 Loop time of 1.47411 on 1 procs for 857 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.2895824 -380.289701494 -380.289701494 Force two-norm initial, final = 0.229447 1.31499e-11 Force max component initial, final = 0.169191 8.56521e-12 Final line search alpha, max atom move = 1 8.56521e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3102 | 1.3102 | 1.3102 | 0.0 | 88.88 Neigh | 0.028323 | 0.028323 | 0.028323 | 0.0 | 1.92 Comm | 0.033927 | 0.033927 | 0.033927 | 0.0 | 2.30 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.01 Modify | 0.00092125 | 0.00092125 | 0.00092125 | 0.0 | 0.06 Other | | 0.1005 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 1301835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301835 -380.21419 -380.21419 16.065765 -262.12208 73.327278 236.99209 -380.21419 0 1301900 -380.21442 -380.21442 9.8468177 17.839606 6.4079264 5.2929207 -380.21442 0 1302000 -380.21443 -380.21443 -0.41094523 -0.66813068 2.3716776 -2.9363826 -380.21443 0 1302100 -380.21443 -380.21443 -2.1529753 -3.1671223 -2.0283544 -1.263449 -380.21443 0 1302200 -380.21443 -380.21443 -0.2784086 -0.1719202 -0.41398645 -0.24931915 -380.21443 0 1302300 -380.21443 -380.21443 -0.0088409728 -0.021979898 -0.011279904 0.0067368839 -380.21443 0 1302400 -380.21443 -380.21443 -0.004065691 -0.0059363933 0.0011597627 -0.0074204424 -380.21443 0 1302500 -380.21443 -380.21443 -0.0016153608 -0.0026463324 -0.00098257145 -0.0012171785 -380.21443 0 1302600 -380.21443 -380.21443 -0.00027094996 -0.00026568278 -0.00028286949 -0.00026429761 -380.21443 0 1302700 -380.21443 -380.21443 -5.0838916e-07 -4.2969345e-07 -4.5007245e-07 -6.4540159e-07 -380.21443 0 1302800 -380.21443 -380.21443 9.4732941e-10 2.0757736e-09 5.0222769e-11 7.1599185e-10 -380.21443 0 Loop time of 1.6646 on 1 procs for 965 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.214188509 -380.214429393 -380.214429393 Force two-norm initial, final = 0.318654 4.04812e-12 Force max component initial, final = 0.228981 1.81374e-12 Final line search alpha, max atom move = 1 1.81374e-12 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4759 | 1.4759 | 1.4759 | 0.0 | 88.66 Neigh | 0.037919 | 0.037919 | 0.037919 | 0.0 | 2.28 Comm | 0.038276 | 0.038276 | 0.038276 | 0.0 | 2.30 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.0010214 | 0.0010214 | 0.0010214 | 0.0 | 0.06 Other | | 0.1113 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 1302800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302800 -380.12174 -380.12174 25.768322 -339.87569 89.792756 327.3879 -380.12174 0 1302900 -380.12227 -380.12227 0.78340375 1.530241 -0.11852947 0.93849971 -380.12227 0 1303000 -380.12227 -380.12227 1.0579965 1.7194866 1.2621795 0.19232339 -380.12227 0 1303100 -380.12227 -380.12227 -0.14090253 0.71617385 -0.27926086 -0.85962059 -380.12227 0 1303200 -380.12227 -380.12227 0.003029007 0.019867184 -0.0019925987 -0.0087875641 -380.12227 0 1303300 -380.12227 -380.12227 0.0020078913 0.00074515746 0.0027987716 0.0024797447 -380.12227 0 1303400 -380.12227 -380.12227 3.1508759e-07 -2.360411e-05 6.4782815e-06 1.8071091e-05 -380.12227 0 1303500 -380.12227 -380.12227 -1.6080069e-06 -1.9787288e-06 -3.2226309e-06 3.7733906e-07 -380.12227 0 1303597 -380.12227 -380.12227 1.6894447e-07 8.4565515e-08 2.8103719e-07 1.4123071e-07 -380.12227 0 Loop time of 1.37467 on 1 procs for 797 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.121737517 -380.122272825 -380.122272825 Force two-norm initial, final = 0.426341 2.85079e-10 Force max component initial, final = 0.296911 2.45488e-10 Final line search alpha, max atom move = 1 2.45488e-10 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2158 | 1.2158 | 1.2158 | 0.0 | 88.44 Neigh | 0.034704 | 0.034704 | 0.034704 | 0.0 | 2.52 Comm | 0.031774 | 0.031774 | 0.031774 | 0.0 | 2.31 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.06 Other | | 0.09138 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1303597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303597 -380.18671 -380.18671 -5.012742 -6.2163429 282.05367 -290.87555 -380.18671 0 1303600 -380.18678 -380.18678 41.536652 174.33466 -33.810136 -15.914571 -380.18678 0 1303700 -380.18711 -380.18711 -1.6131535 0.38956769 -0.44531963 -4.7837085 -380.18711 0 1303800 -380.18711 -380.18711 -0.085041857 0.11245248 0.011418526 -0.37899658 -380.18711 0 1303900 -380.18711 -380.18711 0.039525009 0.0071938262 0.024855304 0.086525897 -380.18711 0 1303912 -380.18711 -380.18711 -0.0019885546 0.035268716 0.0090312841 -0.050265664 -380.18711 0 Loop time of 0.570134 on 1 procs for 315 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.18671499 -380.187112102 -380.187112102 Force two-norm initial, final = 0.359915 5.51782e-05 Force max component initial, final = 0.254112 4.39193e-05 Final line search alpha, max atom move = 1 4.39193e-05 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48394 | 0.48394 | 0.48394 | 0.0 | 84.88 Neigh | 0.035293 | 0.035293 | 0.035293 | 0.0 | 6.19 Comm | 0.013946 | 0.013946 | 0.013946 | 0.0 | 2.45 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00032258 | 0.00032258 | 0.00032258 | 0.0 | 0.06 Other | | 0.03654 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 1303912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303912 -380.08962 -380.08962 19.65607 -427.36227 102.66714 383.66335 -380.08962 0 1304000 -380.09037 -380.09037 5.3122914 7.1247301 9.9954748 -1.1833308 -380.09037 0 1304100 -380.09037 -380.09037 0.34152193 2.151562 0.41130899 -1.5383052 -380.09037 0 1304200 -380.09037 -380.09037 0.07467748 0.077899025 0.073829852 0.072303564 -380.09037 0 1304300 -380.09037 -380.09037 0.02130056 0.031673153 0.00074883098 0.031479697 -380.09037 0 1304400 -380.09037 -380.09037 7.979332e-06 -2.6359807e-05 2.2131712e-05 2.8166091e-05 -380.09037 0 1304500 -380.09037 -380.09037 2.2800136e-09 5.6249917e-09 1.3758664e-08 -1.2543615e-08 -380.09037 0 1304518 -380.09037 -380.09037 -1.5613207e-08 -6.3598857e-08 -3.5584389e-08 5.2343625e-08 -380.09037 0 Loop time of 1.05493 on 1 procs for 606 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.08961874 -380.090371563 -380.090371563 Force two-norm initial, final = 0.517421 8.35426e-11 Force max component initial, final = 0.373345 5.55786e-11 Final line search alpha, max atom move = 1 5.55786e-11 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94104 | 0.94104 | 0.94104 | 0.0 | 89.20 Neigh | 0.021038 | 0.021038 | 0.021038 | 0.0 | 1.99 Comm | 0.023332 | 0.023332 | 0.023332 | 0.0 | 2.21 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.06 Other | | 0.06872 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 1304518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304518 -379.98301 -379.98301 7.467019 -449.76387 43.187301 428.97763 -379.98301 0 1304600 -379.9841 -379.9841 6.1953542 -4.3705106 3.4256168 19.530956 -379.9841 0 1304700 -379.98411 -379.98411 -2.2905795 2.2800293 -3.4145355 -5.7372325 -379.98411 0 1304800 -379.98412 -379.98412 -0.7645613 0.93780971 -0.64126449 -2.5902291 -379.98412 0 1304900 -379.98412 -379.98412 -1.0451021 -0.83297955 -0.50573436 -1.7965923 -379.98412 0 1305000 -379.98412 -379.98412 0.068700459 0.14234035 0.030068437 0.033692588 -379.98412 0 1305100 -379.98412 -379.98412 -0.065328082 -0.18828492 -0.43224027 0.42454095 -379.98412 0 1305200 -379.98412 -379.98412 -0.029027534 -0.024827884 -0.029072217 -0.033182501 -379.98412 0 1305201 -379.98412 -379.98412 0.0095767063 -0.010653603 0.099674064 -0.060290342 -379.98412 0 Loop time of 1.19389 on 1 procs for 683 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.983008437 -379.984116843 -379.984116843 Force two-norm initial, final = 0.555813 0.00010447 Force max component initial, final = 0.392925 8.70717e-05 Final line search alpha, max atom move = 1 8.70717e-05 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0485 | 1.0485 | 1.0485 | 0.0 | 87.82 Neigh | 0.040043 | 0.040043 | 0.040043 | 0.0 | 3.35 Comm | 0.027435 | 0.027435 | 0.027435 | 0.0 | 2.30 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.06 Other | | 0.07711 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5774 ave 5774 max 5774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 1305201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305201 -379.87698 -379.87698 39.073891 -330.90196 3.3692985 444.75434 -379.87698 0 1305300 -379.87829 -379.87829 0.91623985 12.596784 -2.6131968 -7.2348676 -379.87829 0 1305400 -379.8783 -379.8783 -0.247963 1.7989657 -3.3049598 0.76210509 -379.8783 0 1305500 -379.8783 -379.8783 -0.031083583 -0.056399058 -0.025110867 -0.011740825 -379.8783 0 1305600 -379.8783 -379.8783 -1.2730394e-05 -2.8069666e-05 -5.9751506e-05 4.962999e-05 -379.8783 0 1305647 -379.8783 -379.8783 8.043727e-07 8.0799288e-07 7.9859274e-07 8.0653249e-07 -379.8783 0 Loop time of 0.815703 on 1 procs for 446 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.876981066 -379.878302605 -379.878302605 Force two-norm initial, final = 0.500099 1.49868e-09 Force max component initial, final = 0.38856 7.06091e-10 Final line search alpha, max atom move = 1 7.06091e-10 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69179 | 0.69179 | 0.69179 | 0.0 | 84.81 Neigh | 0.051542 | 0.051542 | 0.051542 | 0.0 | 6.32 Comm | 0.019967 | 0.019967 | 0.019967 | 0.0 | 2.45 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.06 Other | | 0.05186 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5774 ave 5774 max 5774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35954 ave 35954 max 35954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35954 Ave neighs/atom = 309.948 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 : 1305647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305647 -379.78197 -379.78197 82.371364 -189.96056 1.4011064 435.67355 -379.78197 0 1305700 -379.78326 -379.78326 28.015174 48.90706 22.184963 12.953499 -379.78326 0 1305800 -379.78329 -379.78329 1.9438577 0.72387878 1.049435 4.0582593 -379.78329 0 1305900 -379.78329 -379.78329 0.1416625 0.32239262 0.12680422 -0.02420933 -379.78329 0 1306000 -379.78329 -379.78329 0.00045465159 0.0073387869 0.015430154 -0.021404986 -379.78329 0 1306100 -379.78329 -379.78329 2.2531766e-06 -2.7364594e-06 1.535558e-05 -5.8595905e-06 -379.78329 0 1306200 -379.78329 -379.78329 -5.6565348e-09 -4.530422e-08 -1.2239638e-07 1.50731e-07 -379.78329 0 1306259 -379.78329 -379.78329 -2.1879529e-08 1.1646261e-08 -7.4663289e-09 -6.981852e-08 -379.78329 0 Loop time of 1.12264 on 1 procs for 612 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.781974854 -379.783292697 -379.783292697 Force two-norm initial, final = 0.433045 6.24656e-11 Force max component initial, final = 0.380653 6.09957e-11 Final line search alpha, max atom move = 1 6.09957e-11 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97716 | 0.97716 | 0.97716 | 0.0 | 87.04 Neigh | 0.045254 | 0.045254 | 0.045254 | 0.0 | 4.03 Comm | 0.026065 | 0.026065 | 0.026065 | 0.0 | 2.32 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.06 Other | | 0.07332 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35943 ave 35943 max 35943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35943 Ave neighs/atom = 309.853 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 : 1306259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306259 -379.70483 -379.70483 60.734669 -201.92119 14.095369 370.02982 -379.70483 0 1306300 -379.70572 -379.70572 -14.654276 -19.598225 -4.7153535 -19.649248 -379.70572 0 1306400 -379.70575 -379.70575 -0.19182231 -0.15120096 -0.31850719 -0.1057588 -379.70575 0 1306500 -379.70575 -379.70575 -0.028678252 0.014857949 -0.060222566 -0.040670138 -379.70575 0 1306600 -379.70575 -379.70575 -0.00078748491 -0.0010432538 0.00038479011 -0.0017039911 -379.70575 0 1306700 -379.70575 -379.70575 -3.9090248e-08 -5.9846593e-07 2.2821156e-07 2.5298363e-07 -379.70575 0 1306763 -379.70575 -379.70575 -2.0042601e-08 2.005605e-08 -4.4556031e-09 -7.5728249e-08 -379.70575 0 Loop time of 0.89357 on 1 procs for 504 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.704832989 -379.705751879 -379.705751879 Force two-norm initial, final = 0.38159 1.17934e-10 Force max component initial, final = 0.323338 6.61665e-11 Final line search alpha, max atom move = 1 6.61665e-11 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77921 | 0.77921 | 0.77921 | 0.0 | 87.20 Neigh | 0.034983 | 0.034983 | 0.034983 | 0.0 | 3.91 Comm | 0.020769 | 0.020769 | 0.020769 | 0.0 | 2.32 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.01 Modify | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.06 Other | | 0.05795 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5774 ave 5774 max 5774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 1306763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306763 -379.64676 -379.64676 -8.4907203 -317.63258 23.519809 268.64061 -379.64676 0 1306800 -379.64717 -379.64717 12.677816 16.602713 19.511184 1.9195503 -379.64717 0 1306900 -379.64719 -379.64719 1.9667425 6.0747554 3.0406338 -3.2151616 -379.64719 0 1307000 -379.64719 -379.64719 0.37387751 0.21563732 0.43420812 0.47178707 -379.64719 0 1307100 -379.64719 -379.64719 0.12243081 0.26537467 -0.00365969 0.10557747 -379.64719 0 1307200 -379.64719 -379.64719 0.0014974457 -0.0098419902 0.0086434963 0.0056908309 -379.64719 0 1307300 -379.64719 -379.64719 3.1774118e-06 1.2082582e-07 3.2995515e-05 -2.3584105e-05 -379.64719 0 1307353 -379.64719 -379.64719 -5.3065445e-07 1.306203e-06 -6.7787565e-06 3.8805902e-06 -379.64719 0 Loop time of 1.03656 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 = -379.646762757 -379.647191036 -379.647191036 Force two-norm initial, final = 0.369249 6.96814e-09 Force max component initial, final = 0.27758 5.92389e-09 Final line search alpha, max atom move = 1 5.92389e-09 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88567 | 0.88567 | 0.88567 | 0.0 | 85.44 Neigh | 0.061824 | 0.061824 | 0.061824 | 0.0 | 5.96 Comm | 0.02494 | 0.02494 | 0.02494 | 0.0 | 2.41 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.06 Other | | 0.0634 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5774 ave 5774 max 5774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1307353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307353 -379.60899 -379.60899 -0.39092795 -238.74612 26.59584 210.9775 -379.60899 0 1307400 -379.60918 -379.60918 1.3733652 4.2526397 4.2128855 -4.3454297 -379.60918 0 1307500 -379.60919 -379.60919 0.16471575 0.53962594 0.19991642 -0.24539512 -379.60919 0 1307600 -379.60919 -379.60919 0.15310614 0.12319575 0.37440401 -0.038281337 -379.60919 0 1307700 -379.60919 -379.60919 0.12549748 0.12893544 0.22204144 0.025515555 -379.60919 0 1307800 -379.60919 -379.60919 -0.01290818 0.01878882 -0.13088559 0.073372232 -379.60919 0 1307900 -379.60919 -379.60919 0.00075448437 0.00066243627 0.0035482244 -0.0019472075 -379.60919 0 1308000 -379.60919 -379.60919 -4.335686e-05 -0.00032639405 -1.1888274e-07 0.00019644235 -379.60919 0 1308100 -379.60919 -379.60919 -5.4378003e-08 -9.6415185e-08 -1.1687577e-08 -5.5031248e-08 -379.60919 0 1308195 -379.60919 -379.60919 -1.1545186e-10 -3.9635461e-09 6.9859027e-10 2.9186003e-09 -379.60919 0 Loop time of 1.46119 on 1 procs for 842 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.608988323 -379.609186248 -379.609186248 Force two-norm initial, final = 0.281688 5.34449e-12 Force max component initial, final = 0.208649 3.46448e-12 Final line search alpha, max atom move = 1 3.46448e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3098 | 1.3098 | 1.3098 | 0.0 | 89.64 Neigh | 0.0221 | 0.0221 | 0.0221 | 0.0 | 1.51 Comm | 0.032558 | 0.032558 | 0.032558 | 0.0 | 2.23 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.01 Modify | 0.00088167 | 0.00088167 | 0.00088167 | 0.0 | 0.06 Other | | 0.09569 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5782 ave 5782 max 5782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 1308195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308195 -379.59456 -379.59456 46.289994 -49.453463 19.464979 168.85847 -379.59456 0 1308200 -379.59459 -379.59459 -23.664898 41.654732 -182.09509 69.445662 -379.59459 0 1308300 -379.59464 -379.59464 -0.47395017 -0.18394983 0.074556831 -1.3124575 -379.59464 0 1308400 -379.59464 -379.59464 -0.29518729 0.19807957 0.09742887 -1.1810703 -379.59464 0 1308500 -379.59464 -379.59464 -0.69337189 -0.71423935 -0.74644353 -0.61943278 -379.59464 0 1308600 -379.59464 -379.59464 0.0043933375 -0.00096607952 -0.033453399 0.047599491 -379.59464 0 1308700 -379.59464 -379.59464 0.0031008977 0.00010209037 -0.018949486 0.028150089 -379.59464 0 1308800 -379.59464 -379.59464 -0.0029683901 -0.0031708662 -0.0075274765 0.0017931725 -379.59464 0 1308900 -379.59464 -379.59464 1.0494822e-05 0.00049042877 -0.00051743231 5.8488006e-05 -379.59464 0 1309000 -379.59464 -379.59464 2.6981157e-06 8.3295324e-06 3.0029889e-06 -3.2381742e-06 -379.59464 0 1309100 -379.59464 -379.59464 3.1152158e-09 -6.1578522e-09 8.509114e-10 1.4652588e-08 -379.59464 0 1309200 -379.59464 -379.59464 -5.2803128e-09 -2.4157245e-08 7.9070024e-09 4.0930374e-10 -379.59464 0 1309280 -379.59464 -379.59464 -1.090746e-09 -1.1147609e-09 -2.3093251e-09 1.5184811e-10 -379.59464 0 Loop time of 1.86318 on 1 procs for 1085 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.594564121 -379.594643152 -379.594643152 Force two-norm initial, final = 0.155822 2.79287e-12 Force max component initial, final = 0.147577 2.01839e-12 Final line search alpha, max atom move = 1 2.01839e-12 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6914 | 1.6914 | 1.6914 | 0.0 | 90.78 Neigh | 0.006355 | 0.006355 | 0.006355 | 0.0 | 0.34 Comm | 0.04039 | 0.04039 | 0.04039 | 0.0 | 2.17 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.0011952 | 0.0011952 | 0.0011952 | 0.0 | 0.06 Other | | 0.1236 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5790 ave 5790 max 5790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 1309280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309280 -379.60503 -379.60503 87.299015 144.45243 10.820435 106.62418 -379.60503 0 1309300 -379.60506 -379.60506 -3.1175471 -3.4919731 -2.9028101 -2.9578581 -379.60506 0 1309400 -379.60506 -379.60506 1.1732402 2.6769536 0.38012578 0.46264135 -379.60506 0 1309500 -379.60506 -379.60506 0.0014077015 0.0041364738 0.0020317823 -0.0019451516 -379.60506 0 1309600 -379.60506 -379.60506 0.00028323348 0.00076264279 0.00023467515 -0.0001476175 -379.60506 0 1309700 -379.60506 -379.60506 2.3240146e-08 -4.2931413e-07 4.9958067e-07 -5.4610703e-10 -379.60506 0 1309800 -379.60506 -379.60506 -1.9659607e-08 -1.6178471e-08 -2.6727373e-08 -1.6072979e-08 -379.60506 0 1309841 -379.60506 -379.60506 6.44657e-09 -1.2373577e-08 8.7915334e-09 2.2921753e-08 -379.60506 0 Loop time of 0.968764 on 1 procs for 561 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.605029334 -379.605060163 -379.605060163 Force two-norm initial, final = 0.158052 2.50862e-11 Force max component initial, final = 0.126254 2.00345e-11 Final line search alpha, max atom move = 1 2.00345e-11 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87699 | 0.87699 | 0.87699 | 0.0 | 90.53 Neigh | 0.0070968 | 0.0070968 | 0.0070968 | 0.0 | 0.73 Comm | 0.020882 | 0.020882 | 0.020882 | 0.0 | 2.16 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.06 Other | | 0.06305 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5774 ave 5774 max 5774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 1309841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309841 -379.63979 -379.63979 86.580522 256.82042 10.630096 -7.7089489 -379.63979 0 1309900 -379.63991 -379.63991 -2.3047651 1.8655033 1.2451726 -10.024971 -379.63991 0 1310000 -379.63991 -379.63991 0.20477886 0.43905695 -2.8870542 3.0623338 -379.63991 0 1310100 -379.63991 -379.63991 -0.00015716341 0.092944555 0.015019101 -0.10843515 -379.63991 0 1310200 -379.63991 -379.63991 0.016922985 0.015856527 0.015826687 0.019085742 -379.63991 0 1310300 -379.63991 -379.63991 -0.0028288031 0.00366571 -0.0072121512 -0.0049399681 -379.63991 0 1310381 -379.63991 -379.63991 0.0012943398 0.00018056715 0.0013847261 0.002317726 -379.63991 0 Loop time of 0.967 on 1 procs for 540 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.639788806 -379.639911403 -379.639911403 Force two-norm initial, final = 0.228041 2.42597e-06 Force max component initial, final = 0.224479 2.02602e-06 Final line search alpha, max atom move = 1 2.02602e-06 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86123 | 0.86123 | 0.86123 | 0.0 | 89.06 Neigh | 0.021563 | 0.021563 | 0.021563 | 0.0 | 2.23 Comm | 0.021255 | 0.021255 | 0.021255 | 0.0 | 2.20 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.06 Other | | 0.06228 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5774 ave 5774 max 5774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 1310381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310381 -379.69813 -379.69813 -4.5849058 173.92175 13.341998 -201.01847 -379.69813 0 1310400 -379.69871 -379.69871 -22.12653 -10.826628 -26.86949 -28.683471 -379.69871 0 1310500 -379.6988 -379.6988 -5.2852071 -8.0704872 -1.6905147 -6.0946194 -379.6988 0 1310600 -379.6988 -379.6988 -2.0556822 -3.4286084 0.70016887 -3.4386071 -379.6988 0 1310700 -379.6988 -379.6988 -2.7828132 -0.24721059 -5.0338837 -3.0673452 -379.6988 0 1310800 -379.6988 -379.6988 -0.15932314 -0.12766135 -0.14435216 -0.2059559 -379.6988 0 1310900 -379.6988 -379.6988 -0.042146806 -0.098248404 -0.0056772313 -0.022514784 -379.6988 0 1311000 -379.6988 -379.6988 -0.018099064 0.0032311189 -0.036804203 -0.02072411 -379.6988 0 1311100 -379.6988 -379.6988 -0.0045390171 -0.012575191 -0.025747658 0.024705797 -379.6988 0 1311200 -379.6988 -379.6988 0.00010863551 -0.0001906966 0.00064484217 -0.00012823905 -379.6988 0 1311300 -379.6988 -379.6988 -1.2376785e-06 -5.6935283e-06 4.4433793e-07 1.536155e-06 -379.6988 0 1311375 -379.6988 -379.6988 -8.720905e-09 -4.0433246e-08 -1.9566908e-08 3.3837439e-08 -379.6988 0 Loop time of 1.74929 on 1 procs for 994 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.698134696 -379.69880382 -379.69880382 Force two-norm initial, final = 0.245652 1.59608e-10 Force max component initial, final = 0.175708 3.53357e-11 Final line search alpha, max atom move = 1 3.53357e-11 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5638 | 1.5638 | 1.5638 | 0.0 | 89.40 Neigh | 0.034138 | 0.034138 | 0.034138 | 0.0 | 1.95 Comm | 0.038301 | 0.038301 | 0.038301 | 0.0 | 2.19 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.01 Modify | 0.0010855 | 0.0010855 | 0.0010855 | 0.0 | 0.06 Other | | 0.1117 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 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 : 1311375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311375 -379.78094 -379.78094 -95.824293 89.225809 13.415459 -390.11415 -379.78094 0 1311400 -379.78232 -379.78232 -43.308754 27.176325 -51.937044 -105.16554 -379.78232 0 1311500 -379.78251 -379.78251 1.7482745 -2.2148899 2.9923544 4.4673591 -379.78251 0 1311600 -379.78251 -379.78251 0.35630708 1.1322635 0.84497883 -0.90832105 -379.78251 0 1311700 -379.78251 -379.78251 0.14425213 0.14149003 0.086456022 0.20481032 -379.78251 0 1311800 -379.78251 -379.78251 -0.00080537657 -0.0040287357 -0.00072398095 0.002336587 -379.78251 0 1311837 -379.78251 -379.78251 -3.1387925e-05 -0.00066310564 0.00020133484 0.00036760702 -379.78251 0 Loop time of 0.839159 on 1 procs for 462 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.780944877 -379.78251332 -379.78251332 Force two-norm initial, final = 0.36893 1.32153e-06 Force max component initial, final = 0.340956 5.79393e-07 Final line search alpha, max atom move = 1 5.79393e-07 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71764 | 0.71764 | 0.71764 | 0.0 | 85.52 Neigh | 0.049455 | 0.049455 | 0.049455 | 0.0 | 5.89 Comm | 0.019876 | 0.019876 | 0.019876 | 0.0 | 2.37 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.01 Modify | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.06 Other | | 0.05155 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 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 : 1311837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311837 -379.88486 -379.88486 -77.686991 226.28478 3.4737262 -462.81948 -379.88486 0 1311900 -379.88661 -379.88661 -40.618283 -12.353778 -37.187573 -72.313497 -379.88661 0 1312000 -379.88669 -379.88669 -0.10921153 -0.41141937 0.53976644 -0.45598165 -379.88669 0 1312100 -379.88669 -379.88669 -0.15439333 -0.18359476 -0.057067229 -0.22251802 -379.88669 0 1312200 -379.88669 -379.88669 -0.0002023775 -0.0042937907 0.0020006833 0.0016859749 -379.88669 0 1312300 -379.88669 -379.88669 -2.1402948e-06 -0.0002148054 -0.00017977141 0.00038815592 -379.88669 0 1312400 -379.88669 -379.88669 -6.4240615e-07 -9.4153704e-07 -3.9945367e-07 -5.8622774e-07 -379.88669 0 1312500 -379.88669 -379.88669 3.3787651e-08 4.1554391e-09 3.0115856e-08 6.7091657e-08 -379.88669 0 1312513 -379.88669 -379.88669 -6.9223814e-09 -7.1283325e-09 -5.1128294e-09 -8.5259823e-09 -379.88669 0 Loop time of 1.25441 on 1 procs for 676 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.884860021 -379.886689683 -379.886689683 Force two-norm initial, final = 0.468226 1.65337e-11 Force max component initial, final = 0.404407 7.45097e-12 Final line search alpha, max atom move = 1 7.45097e-12 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0851 | 1.0851 | 1.0851 | 0.0 | 86.50 Neigh | 0.060876 | 0.060876 | 0.060876 | 0.0 | 4.85 Comm | 0.029246 | 0.029246 | 0.029246 | 0.0 | 2.33 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 0.06 Other | | 0.07828 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 1312513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312513 -379.99912 -379.99912 -13.50746 422.94047 -29.895848 -433.567 -379.99912 0 1312600 -380.00054 -380.00054 -8.4313584 -20.904089 -16.351567 11.961581 -380.00054 0 1312700 -380.00057 -380.00057 -5.2055414 -4.9942448 -4.1804542 -6.4419252 -380.00057 0 1312800 -380.00057 -380.00057 3.1410118 3.3233516 3.2400466 2.8596371 -380.00057 0 1312900 -380.00057 -380.00057 -0.38081902 0.69497024 -0.8798174 -0.9576099 -380.00057 0 1313000 -380.00057 -380.00057 -0.026582262 -0.033124091 -0.017174974 -0.02944772 -380.00057 0 1313100 -380.00057 -380.00057 -0.0034394716 -0.0013460193 -0.0054635038 -0.0035088915 -380.00057 0 1313200 -380.00057 -380.00057 -1.5716583e-05 -8.3987981e-05 6.6965872e-05 -3.0127641e-05 -380.00057 0 1313300 -380.00057 -380.00057 -2.8494686e-09 -2.8260288e-08 -2.2805357e-08 4.2517239e-08 -380.00057 0 1313383 -380.00057 -380.00057 -2.9854945e-09 -4.7701116e-09 8.3451236e-10 -5.0208843e-09 -380.00057 0 Loop time of 1.58049 on 1 procs for 870 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.999121886 -380.000571783 -380.000571783 Force two-norm initial, final = 0.542937 1.03951e-11 Force max component initial, final = 0.378773 4.38725e-12 Final line search alpha, max atom move = 1 4.38725e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3816 | 1.3816 | 1.3816 | 0.0 | 87.42 Neigh | 0.063521 | 0.063521 | 0.063521 | 0.0 | 4.02 Comm | 0.035879 | 0.035879 | 0.035879 | 0.0 | 2.27 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00093412 | 0.00093412 | 0.00093412 | 0.0 | 0.06 Other | | 0.09837 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 Neighbor list builds = 92 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1313383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313383 -380.1106 -380.1106 30.107003 502.38391 -73.796068 -338.26684 -380.1106 0 1313400 -380.11136 -380.11136 1.26323 -28.876709 15.11182 17.554579 -380.11136 0 1313500 -380.11146 -380.11146 -0.98782172 3.2120872 -2.3664204 -3.809132 -380.11146 0 1313600 -380.11146 -380.11146 -0.67854844 -0.452633 3.7178125 -5.3008248 -380.11146 0 1313700 -380.11146 -380.11146 2.5539459 3.0064161 2.4450786 2.2103429 -380.11146 0 1313800 -380.11146 -380.11146 0.39149423 0.37595075 -0.56560887 1.3641408 -380.11146 0 1313900 -380.11146 -380.11146 -0.50306297 -0.48703937 0.021607716 -1.0437573 -380.11146 0 1314000 -380.11146 -380.11146 -0.55650902 -0.53312021 -0.63984508 -0.49656178 -380.11146 0 1314100 -380.11146 -380.11146 0.0019166494 0.14426928 -0.20254326 0.064023925 -380.11146 0 1314200 -380.11146 -380.11146 -3.2611175e-05 -0.00014552285 0.0001401839 -9.2494579e-05 -380.11146 0 1314300 -380.11146 -380.11146 -3.809595e-06 1.2679615e-05 -1.0996987e-05 -1.3111414e-05 -380.11146 0 1314400 -380.11146 -380.11146 1.4537506e-08 -9.4938237e-07 -3.1891678e-07 1.3119117e-06 -380.11146 0 1314500 -380.11146 -380.11146 -7.2018983e-08 -1.3347152e-07 -2.6678943e-08 -5.5906485e-08 -380.11146 0 1314507 -380.11146 -380.11146 -1.6384719e-09 -5.1968972e-09 2.5891891e-09 -2.3077078e-09 -380.11146 0 Loop time of 1.94851 on 1 procs for 1124 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.110601387 -380.111460416 -380.111460416 Force two-norm initial, final = 0.541075 1.74706e-11 Force max component initial, final = 0.43885 4.53793e-12 Final line search alpha, max atom move = 1 4.53793e-12 Iterations, force evaluations = 1124 2248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7548 | 1.7548 | 1.7548 | 0.0 | 90.06 Neigh | 0.026621 | 0.026621 | 0.026621 | 0.0 | 1.37 Comm | 0.042188 | 0.042188 | 0.042188 | 0.0 | 2.17 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.01 Modify | 0.0011675 | 0.0011675 | 0.0011675 | 0.0 | 0.06 Other | | 0.1235 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 1314507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314507 -380.20939 -380.20939 38.354652 430.99148 -108.00601 -207.92151 -380.20939 0 1314600 -380.20973 -380.20973 10.255881 12.859478 6.4790723 11.429093 -380.20973 0 1314700 -380.20974 -380.20974 -1.9822474 -1.5853433 -5.3595163 0.99811747 -380.20974 0 1314800 -380.20974 -380.20974 1.917032 2.1477419 1.2131133 2.3902407 -380.20974 0 1314900 -380.20974 -380.20974 0.094618041 0.130143 0.12036965 0.03334148 -380.20974 0 1314980 -380.20974 -380.20974 -0.00071763605 0.034910925 -0.062871327 0.025807494 -380.20974 0 Loop time of 0.862115 on 1 procs for 473 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.209388681 -380.209736942 -380.209736942 Force two-norm initial, final = 0.432423 6.77835e-05 Force max component initial, final = 0.376476 5.49279e-05 Final line search alpha, max atom move = 1 5.49279e-05 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76952 | 0.76952 | 0.76952 | 0.0 | 89.26 Neigh | 0.017573 | 0.017573 | 0.017573 | 0.0 | 2.04 Comm | 0.018866 | 0.018866 | 0.018866 | 0.0 | 2.19 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.06 Other | | 0.05556 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 1314980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314980 -380.28996 -380.28996 49.74527 361.97305 -97.320272 -115.41697 -380.28996 0 1315000 -380.29007 -380.29007 11.518721 49.577901 -15.408386 0.38664742 -380.29007 0 1315100 -380.29008 -380.29008 0.34913633 2.5369077 -0.9092668 -0.58023197 -380.29008 0 1315200 -380.29008 -380.29008 0.6696275 -0.76422873 0.83189513 1.9412161 -380.29008 0 1315300 -380.29008 -380.29008 -0.13877157 -0.55968896 -0.18528698 0.32866125 -380.29008 0 1315400 -380.29008 -380.29008 -0.071899517 0.018227266 -0.085932075 -0.14799374 -380.29008 0 1315500 -380.29008 -380.29008 -0.003804991 -0.006725942 -0.0034554772 -0.0012335539 -380.29008 0 1315600 -380.29008 -380.29008 -4.2036858e-06 -3.5732309e-06 -4.1133725e-06 -4.924454e-06 -380.29008 0 1315700 -380.29008 -380.29008 -2.8989875e-09 2.7127601e-08 1.8785921e-08 -5.4610485e-08 -380.29008 0 1315786 -380.29008 -380.29008 -5.0644737e-09 -5.1599189e-09 -3.4114625e-09 -6.6220396e-09 -380.29008 0 Loop time of 1.38669 on 1 procs for 806 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.28996235 -380.290081334 -380.290081334 Force two-norm initial, final = 0.343714 1.03764e-11 Force max component initial, final = 0.316189 5.7851e-12 Final line search alpha, max atom move = 1 5.7851e-12 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.255 | 1.255 | 1.255 | 0.0 | 90.50 Neigh | 0.012657 | 0.012657 | 0.012657 | 0.0 | 0.91 Comm | 0.029765 | 0.029765 | 0.029765 | 0.0 | 2.15 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00090146 | 0.00090146 | 0.00090146 | 0.0 | 0.07 Other | | 0.08822 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5774 ave 5774 max 5774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 1315786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315786 -380.35091 -380.35091 39.839534 286.68684 -56.393642 -110.77459 -380.35091 0 1315800 -380.35098 -380.35098 13.530374 10.772028 15.304743 14.514352 -380.35098 0 1315900 -380.35099 -380.35099 -0.31201194 -0.51497881 -0.23298281 -0.18807421 -380.35099 0 1316000 -380.35099 -380.35099 -0.15909672 -0.15043647 0.043012499 -0.3698662 -380.35099 0 1316094 -380.35099 -380.35099 -0.0011984808 -0.0059669638 0.0034320749 -0.0010605536 -380.35099 0 Loop time of 0.555566 on 1 procs for 308 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 = -380.350914514 -380.350987456 -380.350987456 Force two-norm initial, final = 0.273447 6.69649e-06 Force max component initial, final = 0.25043 5.21138e-06 Final line search alpha, max atom move = 1 5.21138e-06 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49676 | 0.49676 | 0.49676 | 0.0 | 89.42 Neigh | 0.010327 | 0.010327 | 0.010327 | 0.0 | 1.86 Comm | 0.012261 | 0.012261 | 0.012261 | 0.0 | 2.21 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00037432 | 0.00037432 | 0.00037432 | 0.0 | 0.07 Other | | 0.03577 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 1316094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316094 -380.39301 -380.39301 12.882479 179.12542 -4.886938 -135.59104 -380.39301 0 1316100 -380.39305 -380.39305 10.13157 10.606781 28.485348 -8.6974188 -380.39305 0 1316200 -380.39308 -380.39308 -0.042208486 0.07962462 -0.23987066 0.033620584 -380.39308 0 1316300 -380.39308 -380.39308 -0.0018386442 -0.0010347993 -0.0041712161 -0.00030991715 -380.39308 0 1316400 -380.39308 -380.39308 -0.0010083181 0.0011073489 -0.0011899936 -0.0029423096 -380.39308 0 1316500 -380.39308 -380.39308 -4.6218325e-07 5.4228028e-06 -6.3308644e-06 -4.7848816e-07 -380.39308 0 1316541 -380.39308 -380.39308 3.1418864e-08 2.1333047e-07 5.1985865e-08 -1.7105974e-07 -380.39308 0 Loop time of 0.789877 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 = -380.393006961 -380.393076071 -380.393076071 Force two-norm initial, final = 0.196992 3.95143e-10 Force max component initial, final = 0.156474 1.86328e-10 Final line search alpha, max atom move = 1 1.86328e-10 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70831 | 0.70831 | 0.70831 | 0.0 | 89.67 Neigh | 0.0134 | 0.0134 | 0.0134 | 0.0 | 1.70 Comm | 0.017019 | 0.017019 | 0.017019 | 0.0 | 2.15 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.06 Other | | 0.05053 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1316541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316541 -380.41684 -380.41684 -6.173939 54.476775 51.2801 -124.27869 -380.41684 0 1316600 -380.41689 -380.41689 3.1729272 3.7951954 4.2571122 1.4664741 -380.41689 0 1316700 -380.4169 -380.4169 0.41111656 0.072024064 0.26045137 0.90087425 -380.4169 0 1316800 -380.4169 -380.4169 0.029643606 0.01226941 0.003800679 0.072860729 -380.4169 0 1316900 -380.4169 -380.4169 0.00011926956 -0.00040293476 0.0001810361 0.00057970735 -380.4169 0 1317000 -380.4169 -380.4169 4.2373833e-05 2.2930744e-05 6.8139384e-05 3.605137e-05 -380.4169 0 1317100 -380.4169 -380.4169 1.790794e-07 -9.2168624e-07 -3.7921873e-06 5.2511117e-06 -380.4169 0 1317178 -380.4169 -380.4169 -6.6048713e-11 -2.0912586e-09 4.2340299e-10 1.4697095e-09 -380.4169 0 Loop time of 1.12531 on 1 procs for 637 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.416841889 -380.416896344 -380.416896344 Force two-norm initial, final = 0.127736 1.16522e-11 Force max component initial, final = 0.108562 3.20637e-12 Final line search alpha, max atom move = 1 3.20637e-12 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0136 | 1.0136 | 1.0136 | 0.0 | 90.07 Neigh | 0.014375 | 0.014375 | 0.014375 | 0.0 | 1.28 Comm | 0.024103 | 0.024103 | 0.024103 | 0.0 | 2.14 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.06 Other | | 0.07245 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5758 ave 5758 max 5758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1317178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317178 -380.42221 -380.42221 -7.5182195 -61.538635 111.12375 -72.139778 -380.42221 0 1317200 -380.42223 -380.42223 2.0122669 -3.0827126 0.5797696 8.5397436 -380.42223 0 1317300 -380.42223 -380.42223 1.1331244 -0.31738092 -1.8005496 5.5173037 -380.42223 0 1317400 -380.42223 -380.42223 -0.0031036165 0.88085957 0.73727533 -1.6274457 -380.42223 0 1317500 -380.42223 -380.42223 0.25313474 -0.10695213 -0.15183466 1.018191 -380.42223 0 1317600 -380.42223 -380.42223 -0.069570888 -0.03305808 -0.21565316 0.039998573 -380.42223 0 1317700 -380.42223 -380.42223 -0.0031822146 -0.0062221425 -0.0027494913 -0.00057500982 -380.42223 0 1317800 -380.42223 -380.42223 -0.00034111477 -0.00069548287 0.00026202205 -0.00058988347 -380.42223 0 1317900 -380.42223 -380.42223 -2.5595631e-07 4.3732983e-06 -8.391173e-06 3.2500057e-06 -380.42223 0 1317986 -380.42223 -380.42223 1.6317724e-08 6.0397663e-08 -3.2611675e-09 -8.1833235e-09 -380.42223 0 Loop time of 1.40404 on 1 procs for 808 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.422206522 -380.422234509 -380.422234509 Force two-norm initial, final = 0.12813 5.89582e-11 Force max component initial, final = 0.097069 5.27604e-11 Final line search alpha, max atom move = 1 5.27604e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2763 | 1.2763 | 1.2763 | 0.0 | 90.90 Neigh | 0.0061188 | 0.0061188 | 0.0061188 | 0.0 | 0.44 Comm | 0.030018 | 0.030018 | 0.030018 | 0.0 | 2.14 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00082421 | 0.00082421 | 0.00082421 | 0.0 | 0.06 Other | | 0.09063 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5758 ave 5758 max 5758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 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 : 1317986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317986 -380.40833 -380.40833 -0.26640623 -168.21051 165.52752 1.8837666 -380.40833 0 1318000 -380.40836 -380.40836 -2.0482607 -1.0993976 -6.2194733 1.1740888 -380.40836 0 1318100 -380.40836 -380.40836 0.00072839645 0.20762776 -0.3055662 0.10012363 -380.40836 0 1318200 -380.40836 -380.40836 0.057122852 0.085672151 0.027208871 0.058487534 -380.40836 0 1318300 -380.40836 -380.40836 0.00026718562 0.00053538397 0.0019047479 -0.001638575 -380.40836 0 1318400 -380.40836 -380.40836 1.5085091e-05 1.1402554e-05 1.4189314e-05 1.9663407e-05 -380.40836 0 1318500 -380.40836 -380.40836 3.5915949e-09 8.5015833e-09 2.5879659e-09 -3.1476448e-10 -380.40836 0 1318530 -380.40836 -380.40836 -6.7605857e-10 -2.4497575e-09 6.9553008e-10 -2.7394826e-10 -380.40836 0 Loop time of 0.933155 on 1 procs for 544 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.408332926 -380.408358045 -380.408358045 Force two-norm initial, final = 0.206254 5.56593e-12 Force max component initial, final = 0.146933 2.14017e-12 Final line search alpha, max atom move = 1 2.14017e-12 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85082 | 0.85082 | 0.85082 | 0.0 | 91.18 Neigh | 0.0012558 | 0.0012558 | 0.0012558 | 0.0 | 0.13 Comm | 0.019827 | 0.019827 | 0.019827 | 0.0 | 2.12 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.06 Other | | 0.06055 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 1318530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318530 -380.37397 -380.37397 18.378116 -237.64026 203.38956 89.38505 -380.37397 0 1318600 -380.37403 -380.37403 0.1383336 0.084060739 -0.10793831 0.43887838 -380.37403 0 1318700 -380.37403 -380.37403 -0.39142339 -0.48300452 -0.4261024 -0.26516325 -380.37403 0 1318800 -380.37403 -380.37403 -0.12368104 -0.36110642 -0.32691464 0.31697793 -380.37403 0 1318900 -380.37403 -380.37403 -0.061317344 -0.40767529 0.16392914 0.059794114 -380.37403 0 1319000 -380.37403 -380.37403 -0.0016803839 -0.0010533096 -0.00094379433 -0.0030440478 -380.37403 0 1319099 -380.37403 -380.37403 1.1486912e-05 4.5747872e-05 -5.7466151e-05 4.6179016e-05 -380.37403 0 Loop time of 1.01438 on 1 procs for 569 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.373973025 -380.374028417 -380.374028417 Force two-norm initial, final = 0.284351 1.46082e-07 Force max component initial, final = 0.20758 5.01897e-08 Final line search alpha, max atom move = 1 5.01897e-08 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91622 | 0.91622 | 0.91622 | 0.0 | 90.32 Neigh | 0.0098014 | 0.0098014 | 0.0098014 | 0.0 | 0.97 Comm | 0.021812 | 0.021812 | 0.021812 | 0.0 | 2.15 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.06 Other | | 0.06584 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5758 ave 5758 max 5758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 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 : 1319099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319099 -380.31821 -380.31821 36.366775 -286.7194 210.82227 184.99745 -380.31821 0 1319100 -380.31826 -380.31826 -76.615028 -86.34667 -36.154329 -107.34409 -380.31826 0 1319200 -380.31834 -380.31834 -0.28583204 -0.86732967 -0.15090127 0.16073482 -380.31834 0 1319300 -380.31834 -380.31834 -0.10596322 0.079119871 -0.43611008 0.039100548 -380.31834 0 1319400 -380.31834 -380.31834 -0.15744295 -0.084295957 -0.20205502 -0.18597789 -380.31834 0 1319500 -380.31834 -380.31834 -0.07002671 -0.039691799 -0.094760819 -0.075627512 -380.31834 0 1319600 -380.31834 -380.31834 -0.0090312995 -0.010792476 -0.0053803789 -0.010921044 -380.31834 0 1319700 -380.31834 -380.31834 -0.00066144941 -0.00096107269 0.0016782417 -0.0027015173 -380.31834 0 1319800 -380.31834 -380.31834 -0.00033054942 -0.00043824993 -0.00072753233 0.00017413401 -380.31834 0 1319900 -380.31834 -380.31834 4.0127675e-08 4.4592913e-08 2.1376977e-08 5.4413135e-08 -380.31834 0 1320000 -380.31834 -380.31834 -3.6640583e-09 -1.8852258e-09 -5.8571364e-09 -3.2498127e-09 -380.31834 0 1320055 -380.31834 -380.31834 1.0275069e-08 1.5047544e-08 5.5882489e-09 1.0189415e-08 -380.31834 0 Loop time of 1.6402 on 1 procs for 956 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.318210413 -380.318342313 -380.318342313 Force two-norm initial, final = 0.351218 1.67075e-11 Force max component initial, final = 0.250455 1.31477e-11 Final line search alpha, max atom move = 1 1.31477e-11 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4851 | 1.4851 | 1.4851 | 0.0 | 90.54 Neigh | 0.01353 | 0.01353 | 0.01353 | 0.0 | 0.82 Comm | 0.035029 | 0.035029 | 0.035029 | 0.0 | 2.14 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.02 Modify | 0.00098896 | 0.00098896 | 0.00098896 | 0.0 | 0.06 Other | | 0.1054 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 1320055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320055 -380.24249 -380.24249 28.15997 -365.04362 163.16306 286.36047 -380.24249 0 1320100 -380.24279 -380.24279 4.0745202 1.3869321 6.1592211 4.6774074 -380.24279 0 1320200 -380.2428 -380.2428 -0.067373344 -0.034783053 -0.085425234 -0.081911745 -380.2428 0 1320300 -380.2428 -380.2428 -0.060527448 -0.078739688 -0.022301162 -0.080541494 -380.2428 0 1320400 -380.2428 -380.2428 -0.00018596785 -0.00027676959 -0.00036367992 8.2545948e-05 -380.2428 0 1320500 -380.2428 -380.2428 -1.9601211e-08 8.8143605e-08 -1.3596463e-07 -1.0982611e-08 -380.2428 0 1320578 -380.2428 -380.2428 -1.5870782e-09 -1.411393e-08 4.5719241e-09 4.780771e-09 -380.2428 0 Loop time of 0.92171 on 1 procs for 523 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.242494792 -380.242803318 -380.242803318 Force two-norm initial, final = 0.432252 1.44888e-11 Force max component initial, final = 0.318881 1.23328e-11 Final line search alpha, max atom move = 1 1.23328e-11 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82594 | 0.82594 | 0.82594 | 0.0 | 89.61 Neigh | 0.01602 | 0.01602 | 0.01602 | 0.0 | 1.74 Comm | 0.019992 | 0.019992 | 0.019992 | 0.0 | 2.17 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.06 Other | | 0.05909 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 1320578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320578 -380.1519 -380.1519 -13.987946 -476.05677 59.383745 374.70918 -380.1519 0 1320600 -380.15245 -380.15245 -3.4253878 12.011886 -13.888418 -8.3996313 -380.15245 0 1320700 -380.15251 -380.15251 -1.4166424 -2.0325716 -1.8080614 -0.40929414 -380.15251 0 1320800 -380.15251 -380.15251 -0.036372131 -0.79995593 -0.93634357 1.6271831 -380.15251 0 1320900 -380.15251 -380.15251 -0.61420551 -0.67734998 -0.34439163 -0.82087491 -380.15251 0 1321000 -380.15251 -380.15251 -0.011443466 -0.088607822 0.34315979 -0.28888237 -380.15251 0 1321100 -380.15251 -380.15251 -0.0031971123 -0.0036419772 0.0020800338 -0.0080293934 -380.15251 0 1321200 -380.15251 -380.15251 0.0074602883 0.018168411 -0.0077430591 0.011955513 -380.15251 0 1321300 -380.15251 -380.15251 -0.0011672551 -0.0010186639 -0.002211349 -0.00027175255 -380.15251 0 1321400 -380.15251 -380.15251 -6.4042608e-08 -1.8151859e-07 1.6935462e-07 -1.7996385e-07 -380.15251 0 1321493 -380.15251 -380.15251 2.5132657e-09 6.770638e-09 1.3855518e-09 -6.1639275e-10 -380.15251 0 Loop time of 1.5669 on 1 procs for 915 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.151897657 -380.152509872 -380.152509872 Force two-norm initial, final = 0.537009 6.20462e-12 Force max component initial, final = 0.415865 5.91644e-12 Final line search alpha, max atom move = 1 5.91644e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4091 | 1.4091 | 1.4091 | 0.0 | 89.93 Neigh | 0.023546 | 0.023546 | 0.023546 | 0.0 | 1.50 Comm | 0.033551 | 0.033551 | 0.033551 | 0.0 | 2.14 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.01 Modify | 0.00097704 | 0.00097704 | 0.00097704 | 0.0 | 0.06 Other | | 0.09952 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 1321493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321493 -380.05443 -380.05443 -6.5122499 -446.74321 -4.6627698 431.86923 -380.05443 0 1321500 -380.05511 -380.05511 -11.923452 -36.997971 -8.0614106 9.2890263 -380.05511 0 1321600 -380.05536 -380.05536 -2.0316832 -2.5724752 -2.3333906 -1.1891839 -380.05536 0 1321700 -380.05536 -380.05536 0.40327334 -0.69169303 0.21596591 1.6855471 -380.05536 0 1321800 -380.05536 -380.05536 -1.0194788 -0.85130496 -1.0435378 -1.1635937 -380.05536 0 1321900 -380.05536 -380.05536 0.03378851 0.055745721 0.14287333 -0.097253519 -380.05536 0 1322000 -380.05536 -380.05536 0.011243482 0.010351592 0.031813661 -0.0084348067 -380.05536 0 1322005 -380.05536 -380.05536 -0.0088843765 -0.0096882754 -0.017991789 0.001026935 -380.05536 0 Loop time of 0.919909 on 1 procs for 512 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.054425338 -380.055357698 -380.055357698 Force two-norm initial, final = 0.551869 1.81312e-05 Force max component initial, final = 0.390257 1.57163e-05 Final line search alpha, max atom move = 1 1.57163e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81232 | 0.81232 | 0.81232 | 0.0 | 88.30 Neigh | 0.028072 | 0.028072 | 0.028072 | 0.0 | 3.05 Comm | 0.020599 | 0.020599 | 0.020599 | 0.0 | 2.24 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.06 Other | | 0.05825 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35962 ave 35962 max 35962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35962 Ave neighs/atom = 310.017 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 : 1322005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322005 -379.96005 -379.96005 52.657096 -281.28991 -8.3211298 447.58232 -379.96005 0 1322100 -379.96117 -379.96117 16.949688 22.304377 10.871455 17.673231 -379.96117 0 1322200 -379.96118 -379.96118 -0.14740638 0.69430966 0.38205523 -1.518584 -379.96118 0 1322300 -379.96118 -379.96118 0.052164552 0.063470832 0.21295358 -0.11993075 -379.96118 0 1322400 -379.96118 -379.96118 0.0002743294 0.006581894 0.014092294 -0.0198512 -379.96118 0 1322500 -379.96118 -379.96118 -1.521913e-06 6.9248818e-06 -4.7924179e-06 -6.698203e-06 -379.96118 0 1322600 -379.96118 -379.96118 -8.3366246e-07 -1.0640023e-06 -6.1388799e-07 -8.2309705e-07 -379.96118 0 1322681 -379.96118 -379.96118 1.2423981e-08 -3.5395809e-08 8.4404194e-09 6.4227332e-08 -379.96118 0 Loop time of 1.23722 on 1 procs for 676 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.960051201 -379.961178095 -379.961178095 Force two-norm initial, final = 0.475753 6.50213e-11 Force max component initial, final = 0.390995 5.60987e-11 Final line search alpha, max atom move = 1 5.60987e-11 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0791 | 1.0791 | 1.0791 | 0.0 | 87.22 Neigh | 0.051076 | 0.051076 | 0.051076 | 0.0 | 4.13 Comm | 0.028212 | 0.028212 | 0.028212 | 0.0 | 2.28 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.06 Other | | 0.07799 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35954 ave 35954 max 35954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35954 Ave neighs/atom = 309.948 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 : 1322681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322681 -379.87788 -379.87788 80.74997 -174.72351 9.7531069 407.22032 -379.87788 0 1322700 -379.87879 -379.87879 -37.617159 -71.204603 -36.920042 -4.7268322 -379.87879 0 1322800 -379.87888 -379.87888 -0.54454906 6.0738744 -1.5373063 -6.1702153 -379.87888 0 1322900 -379.87888 -379.87888 0.98514751 -0.27897634 1.9339097 1.3005092 -379.87888 0 1323000 -379.87888 -379.87888 -0.36870955 -0.70014063 -0.45146782 0.045479799 -379.87888 0 1323100 -379.87888 -379.87888 -0.15435002 -0.02898305 0.015882056 -0.44994906 -379.87888 0 1323200 -379.87888 -379.87888 0.0026562727 -0.0039029487 0.059115344 -0.047243577 -379.87888 0 1323300 -379.87888 -379.87888 -0.0036938567 -0.022628613 0.0050209814 0.0065260616 -379.87888 0 1323400 -379.87888 -379.87888 2.765341e-05 6.6208148e-05 8.4344599e-05 -6.7592517e-05 -379.87888 0 1323500 -379.87888 -379.87888 5.2638316e-07 4.0996117e-07 7.2341305e-07 4.4577526e-07 -379.87888 0 1323541 -379.87888 -379.87888 -8.1435603e-09 -1.2555901e-08 -9.2649587e-09 -2.6098212e-09 -379.87888 0 Loop time of 1.56261 on 1 procs for 860 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.877877775 -379.878884677 -379.878884677 Force two-norm initial, final = 0.402085 2.21894e-11 Force max component initial, final = 0.355759 1.09712e-11 Final line search alpha, max atom move = 1 1.09712e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3839 | 1.3839 | 1.3839 | 0.0 | 88.57 Neigh | 0.042126 | 0.042126 | 0.042126 | 0.0 | 2.70 Comm | 0.034978 | 0.034978 | 0.034978 | 0.0 | 2.24 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.01 Modify | 0.00092816 | 0.00092816 | 0.00092816 | 0.0 | 0.06 Other | | 0.1004 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5782 ave 5782 max 5782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1323541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323541 -379.81231 -379.81231 16.434328 -269.39627 22.134413 296.56485 -379.81231 0 1323600 -379.81285 -379.81285 -0.21496009 1.2674786 3.8516874 -5.7640463 -379.81285 0 1323700 -379.81286 -379.81286 0.76308818 3.4418128 1.3123161 -2.4648643 -379.81286 0 1323800 -379.81286 -379.81286 1.0295205 1.8738956 0.66056298 0.55410299 -379.81286 0 1323900 -379.81286 -379.81286 -0.074599031 -0.11365674 -0.09720086 -0.01293949 -379.81286 0 1324000 -379.81286 -379.81286 -0.097572201 -0.23471031 -0.074631243 0.01662495 -379.81286 0 1324100 -379.81286 -379.81286 -0.0049605664 0.0062268759 -0.01568273 -0.0054258449 -379.81286 0 1324145 -379.81286 -379.81286 0.02422936 0.036558897 0.016129567 0.019999618 -379.81286 0 Loop time of 1.06365 on 1 procs for 604 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.812311227 -379.812857106 -379.812857106 Force two-norm initial, final = 0.358993 4.07016e-05 Force max component initial, final = 0.259111 3.19478e-05 Final line search alpha, max atom move = 1 3.19478e-05 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94721 | 0.94721 | 0.94721 | 0.0 | 89.05 Neigh | 0.023308 | 0.023308 | 0.023308 | 0.0 | 2.19 Comm | 0.023536 | 0.023536 | 0.023536 | 0.0 | 2.21 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.06 Other | | 0.06882 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5774 ave 5774 max 5774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 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 : 1324145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324145 -379.76431 -379.76431 -27.279728 -302.18669 23.609313 196.73819 -379.76431 0 1324200 -379.76453 -379.76453 -9.0003419 0.78441418 -6.4973663 -21.288074 -379.76453 0 1324300 -379.76453 -379.76453 0.061483129 -0.0062096236 0.47339897 -0.28273996 -379.76453 0 1324400 -379.76453 -379.76453 -0.078359887 -0.050720202 -0.28110935 0.096749889 -379.76453 0 1324500 -379.76453 -379.76453 -0.046228541 -0.050794368 -0.029390226 -0.058501028 -379.76453 0 1324600 -379.76453 -379.76453 -0.0032388674 -0.024684605 0.006208222 0.0087597809 -379.76453 0 1324620 -379.76453 -379.76453 -0.00018753059 -0.00056474626 0.00082253772 -0.00082038324 -379.76453 0 Loop time of 0.81287 on 1 procs for 475 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.764312576 -379.764534973 -379.764534973 Force two-norm initial, final = 0.318873 1.17747e-06 Force max component initial, final = 0.264034 7.18655e-07 Final line search alpha, max atom move = 1 7.18655e-07 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72762 | 0.72762 | 0.72762 | 0.0 | 89.51 Neigh | 0.014808 | 0.014808 | 0.014808 | 0.0 | 1.82 Comm | 0.017993 | 0.017993 | 0.017993 | 0.0 | 2.21 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.06 Other | | 0.05184 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5790 ave 5790 max 5790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 1324620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324620 -379.73687 -379.73687 -3.8056844 -162.34198 14.604527 136.3204 -379.73687 0 1324700 -379.73694 -379.73694 -0.63137456 -4.2274129 -0.82425876 3.157548 -379.73694 0 1324800 -379.73694 -379.73694 -0.018339466 -0.2183703 0.26139843 -0.098046533 -379.73694 0 1324900 -379.73694 -379.73694 0.3607544 0.15623062 0.58088354 0.34514904 -379.73694 0 1325000 -379.73694 -379.73694 -9.2834256e-05 -0.019536688 0.011478816 0.0077793697 -379.73694 0 1325100 -379.73694 -379.73694 0.00010575666 -0.0021337876 -0.006767603 0.0092186606 -379.73694 0 1325200 -379.73694 -379.73694 7.0512909e-05 -0.00023823222 0.00078640148 -0.00033663054 -379.73694 0 1325300 -379.73694 -379.73694 2.4621617e-05 -0.00014605996 0.00012590198 9.4022832e-05 -379.73694 0 1325307 -379.73694 -379.73694 -0.0012662369 -0.0014880998 -0.0013030234 -0.0010075874 -379.73694 0 Loop time of 1.22045 on 1 procs for 687 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.736868258 -379.736941721 -379.736941721 Force two-norm initial, final = 0.186966 1.98568e-06 Force max component initial, final = 0.141846 1.30036e-06 Final line search alpha, max atom move = 1 1.30036e-06 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.097 | 1.097 | 1.097 | 0.0 | 89.89 Neigh | 0.015291 | 0.015291 | 0.015291 | 0.0 | 1.25 Comm | 0.026845 | 0.026845 | 0.026845 | 0.0 | 2.20 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 0.06 Other | | 0.08041 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5790 ave 5790 max 5790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 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 : 1325307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325307 -379.73277 -379.73277 35.364675 28.308146 -1.7428094 79.528688 -379.73277 0 1325400 -379.73279 -379.73279 0.40484845 0.33980544 0.56721545 0.30752445 -379.73279 0 1325500 -379.73279 -379.73279 -0.080509849 -0.14240353 -0.073069308 -0.026056707 -379.73279 0 1325600 -379.73279 -379.73279 -0.0047066901 -0.03304719 -0.033415578 0.052342697 -379.73279 0 1325700 -379.73279 -379.73279 3.7816505e-05 0.00039180657 0.00031291662 -0.00059127368 -379.73279 0 1325751 -379.73279 -379.73279 7.4307186e-06 -6.5843474e-05 2.1000167e-05 6.7135463e-05 -379.73279 0 Loop time of 0.789155 on 1 procs for 444 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.732771798 -379.732785589 -379.732785589 Force two-norm initial, final = 0.0744753 4.04611e-07 Force max component initial, final = 0.0694887 9.08643e-08 Final line search alpha, max atom move = 1 9.08643e-08 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71278 | 0.71278 | 0.71278 | 0.0 | 90.32 Neigh | 0.0057361 | 0.0057361 | 0.0057361 | 0.0 | 0.73 Comm | 0.017142 | 0.017142 | 0.017142 | 0.0 | 2.17 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.06 Other | | 0.05295 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5782 ave 5782 max 5782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 1325751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325751 -379.75268 -379.75268 59.716818 191.0866 -11.241212 -0.69493745 -379.75268 0 1325800 -379.75273 -379.75273 2.289865 0.82722363 4.4009639 1.6414076 -379.75273 0 1325900 -379.75273 -379.75273 0.8104247 1.1534483 2.3166322 -1.0388064 -379.75273 0 1326000 -379.75273 -379.75273 0.13222524 0.14473989 0.16506122 0.086874597 -379.75273 0 1326100 -379.75273 -379.75273 0.26287414 0.45768015 -0.32886147 0.65980373 -379.75273 0 1326200 -379.75273 -379.75273 -0.035449959 0.023758594 -0.044694065 -0.085414407 -379.75273 0 1326300 -379.75273 -379.75273 0.00016311721 0.0011084362 -0.0015022463 0.0008831617 -379.75273 0 1326400 -379.75273 -379.75273 6.1359101e-06 -5.5940979e-05 1.4665219e-05 5.968349e-05 -379.75273 0 1326500 -379.75273 -379.75273 -7.1077242e-06 -5.9075591e-06 -6.0080663e-06 -9.4075471e-06 -379.75273 0 1326534 -379.75273 -379.75273 4.6124597e-08 6.2461976e-08 3.7465733e-08 3.8446083e-08 -379.75273 0 Loop time of 1.34238 on 1 procs for 783 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.752675335 -379.752734037 -379.752734037 Force two-norm initial, final = 0.169585 7.4887e-11 Force max component initial, final = 0.166968 5.45739e-11 Final line search alpha, max atom move = 1 5.45739e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2187 | 1.2187 | 1.2187 | 0.0 | 90.79 Neigh | 0.0054579 | 0.0054579 | 0.0054579 | 0.0 | 0.41 Comm | 0.028859 | 0.028859 | 0.028859 | 0.0 | 2.15 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.02 Modify | 0.00082874 | 0.00082874 | 0.00082874 | 0.0 | 0.06 Other | | 0.08831 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 1326534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326534 -379.79572 -379.79572 23.947878 216.86211 -10.059735 -134.95874 -379.79572 0 1326600 -379.79605 -379.79605 -2.39402 -4.0284444 -3.078409 -0.075206707 -379.79605 0 1326700 -379.79605 -379.79605 -2.2483316 -0.70057259 -3.3659412 -2.678481 -379.79605 0 1326800 -379.79606 -379.79606 -0.4444646 -0.65040154 -0.17910852 -0.50388373 -379.79606 0 1326900 -379.79606 -379.79606 -0.054891072 -0.07696963 0.0228953 -0.11059889 -379.79606 0 1327000 -379.79606 -379.79606 -0.0082242417 0.0075902566 0.020948825 -0.053211807 -379.79606 0 1327100 -379.79606 -379.79606 0.0038318962 0.0066849753 0.0067299056 -0.0019191922 -379.79606 0 1327200 -379.79606 -379.79606 0.00079095853 0.0011018409 0.00096973919 0.00030129551 -379.79606 0 1327300 -379.79606 -379.79606 2.8703129e-07 4.706745e-06 -4.4552553e-06 6.0960418e-07 -379.79606 0 1327400 -379.79606 -379.79606 3.9497685e-09 -5.7709617e-10 -8.0823948e-09 2.0508797e-08 -379.79606 0 1327500 -379.79606 -379.79606 3.6917206e-10 1.0963939e-09 6.927193e-10 -6.8159704e-10 -379.79606 0 1327509 -379.79606 -379.79606 1.2075015e-09 6.4144007e-11 1.054536e-09 2.5038246e-09 -379.79606 0 Loop time of 1.6861 on 1 procs for 975 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.795715812 -379.796055265 -379.796055265 Force two-norm initial, final = 0.231138 4.10101e-12 Force max component initial, final = 0.189494 2.18801e-12 Final line search alpha, max atom move = 1 2.18801e-12 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5142 | 1.5142 | 1.5142 | 0.0 | 89.80 Neigh | 0.023229 | 0.023229 | 0.023229 | 0.0 | 1.38 Comm | 0.037385 | 0.037385 | 0.037385 | 0.0 | 2.22 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.0010049 | 0.0010049 | 0.0010049 | 0.0 | 0.06 Other | | 0.1101 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 1327509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327509 -379.86194 -379.86194 -66.494813 111.20566 -1.6561099 -309.03398 -379.86194 0 1327600 -379.86295 -379.86295 0.68022143 5.8524369 -8.0399846 4.228212 -379.86295 0 1327700 -379.86296 -379.86296 0.60421859 -0.85047132 2.1983424 0.46478464 -379.86296 0 1327800 -379.86296 -379.86296 0.14144574 0.093993074 -0.45362413 0.78396828 -379.86296 0 1327900 -379.86296 -379.86296 0.016499156 0.0058467861 0.021129993 0.022520688 -379.86296 0 1328000 -379.86296 -379.86296 -0.00036528773 -0.00017876614 -0.00010899688 -0.00080810018 -379.86296 0 1328100 -379.86296 -379.86296 -1.1728294e-07 -1.3576459e-07 2.3626165e-07 -4.5234588e-07 -379.86296 0 1328200 -379.86296 -379.86296 -1.0224544e-09 -3.868394e-10 -3.5627346e-10 -2.3242502e-09 -379.86296 0 1328202 -379.86296 -379.86296 -6.7097753e-09 -1.4280064e-08 -2.0615275e-08 1.4766013e-08 -379.86296 0 Loop time of 1.20725 on 1 procs for 693 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.861938965 -379.862958565 -379.862958565 Force two-norm initial, final = 0.302987 2.59338e-11 Force max component initial, final = 0.27002 1.80092e-11 Final line search alpha, max atom move = 1 1.80092e-11 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0613 | 1.0613 | 1.0613 | 0.0 | 87.91 Neigh | 0.040214 | 0.040214 | 0.040214 | 0.0 | 3.33 Comm | 0.027574 | 0.027574 | 0.027574 | 0.0 | 2.28 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.06 Other | | 0.07724 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5774 ave 5774 max 5774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 1328202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328202 -379.94968 -379.94968 -60.728878 196.91524 12.037988 -391.13986 -379.94968 0 1328300 -379.95102 -379.95102 45.150708 72.292854 28.88019 34.279081 -379.95102 0 1328400 -379.95103 -379.95103 -0.98417623 -1.5541085 -1.43066 0.03223981 -379.95103 0 1328500 -379.95103 -379.95103 1.3009539 2.5657861 2.0085098 -0.67143416 -379.95103 0 1328600 -379.95103 -379.95103 -0.038289968 -0.044587398 -0.019429082 -0.050853423 -379.95103 0 1328700 -379.95103 -379.95103 -0.0021513256 0.0032997162 -0.0096013783 -0.00015231486 -379.95103 0 1328735 -379.95103 -379.95103 7.916264e-05 -0.00051658715 0.00079486854 -4.0793471e-05 -379.95103 0 Loop time of 0.92907 on 1 procs for 533 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.949681714 -379.951030632 -379.951030632 Force two-norm initial, final = 0.398651 8.46797e-07 Force max component initial, final = 0.341704 6.94283e-07 Final line search alpha, max atom move = 1 6.94283e-07 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80983 | 0.80983 | 0.80983 | 0.0 | 87.17 Neigh | 0.036791 | 0.036791 | 0.036791 | 0.0 | 3.96 Comm | 0.021789 | 0.021789 | 0.021789 | 0.0 | 2.35 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.00053167 | 0.00053167 | 0.00053167 | 0.0 | 0.06 Other | | 0.06001 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 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 : 1328735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328735 -380.0502 -380.0502 24.459488 419.36828 13.14927 -359.13909 -380.0502 0 1328800 -380.05121 -380.05121 -20.340006 -10.307805 -31.618028 -19.094185 -380.05121 0 1328900 -380.05124 -380.05124 -0.47183093 -3.024929 2.3185914 -0.70915523 -380.05124 0 1329000 -380.05124 -380.05124 3.0238783 1.600685 3.4463951 4.0245549 -380.05124 0 1329100 -380.05124 -380.05124 -0.19675487 0.27364451 -0.97741023 0.11350111 -380.05124 0 1329200 -380.05124 -380.05124 -0.0052668057 0.014421974 0.019116951 -0.049339342 -380.05124 0 1329300 -380.05124 -380.05124 0.00034841939 0.0019326633 0.0026996134 -0.0035870186 -380.05124 0 Loop time of 1.00042 on 1 procs for 565 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.050204955 -380.051239499 -380.051239499 Force two-norm initial, final = 0.492488 5.2794e-06 Force max component initial, final = 0.366304 3.1338e-06 Final line search alpha, max atom move = 1 3.1338e-06 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85958 | 0.85958 | 0.85958 | 0.0 | 85.92 Neigh | 0.053907 | 0.053907 | 0.053907 | 0.0 | 5.39 Comm | 0.023782 | 0.023782 | 0.023782 | 0.0 | 2.38 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.05 Other | | 0.0625 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 Neighbor list builds = 72 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1329300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329300 -380.15102 -380.15102 80.182904 541.41465 -33.676686 -267.18925 -380.15102 0 1329400 -380.15159 -380.15159 -4.2922973 0.92386525 -4.7853982 -9.0153588 -380.15159 0 1329500 -380.15159 -380.15159 -0.6088368 -1.7421188 -0.8460615 0.76166994 -380.15159 0 1329600 -380.15159 -380.15159 -0.32976384 -1.5518509 -0.38274531 0.9453047 -380.15159 0 1329700 -380.15159 -380.15159 0.035468396 -0.056125601 0.077801433 0.084729357 -380.15159 0 1329800 -380.15159 -380.15159 -0.0038499426 -0.0080428234 0.015999794 -0.019506798 -380.15159 0 1329900 -380.15159 -380.15159 0.0041441504 0.0060038572 0.0029176523 0.0035109415 -380.15159 0 1330000 -380.15159 -380.15159 0.00042532015 0.0014233011 0.00011202857 -0.00025936925 -380.15159 0 1330037 -380.15159 -380.15159 -0.00017947392 0.00010583955 -0.00045722034 -0.00018704098 -380.15159 0 Loop time of 1.25729 on 1 procs for 737 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.151022481 -380.151589827 -380.151589827 Force two-norm initial, final = 0.533097 4.61635e-07 Force max component initial, final = 0.472877 3.99398e-07 Final line search alpha, max atom move = 1 3.99398e-07 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1078 | 1.1078 | 1.1078 | 0.0 | 88.11 Neigh | 0.039092 | 0.039092 | 0.039092 | 0.0 | 3.11 Comm | 0.028636 | 0.028636 | 0.028636 | 0.0 | 2.28 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.01 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.06 Other | | 0.08088 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 1330037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330037 -380.24127 -380.24127 64.421166 477.28758 -128.91486 -155.10922 -380.24127 0 1330100 -380.24149 -380.24149 -1.5125738 -3.0006325 -11.736315 10.199226 -380.24149 0 1330200 -380.2415 -380.2415 -0.21148441 -2.6201753 0.80696184 1.1787602 -380.2415 0 1330300 -380.2415 -380.2415 -0.66548482 -0.3492181 -1.0943018 -0.55293455 -380.2415 0 1330400 -380.2415 -380.2415 0.30644746 0.26327398 0.26762906 0.38843932 -380.2415 0 1330500 -380.2415 -380.2415 -0.001727389 0.001871857 -0.0039230412 -0.0031309828 -380.2415 0 1330600 -380.2415 -380.2415 0.00015484488 0.00044110466 0.000255568 -0.00023213802 -380.2415 0 1330700 -380.2415 -380.2415 2.0887176e-06 1.7245309e-07 4.1550135e-06 1.9386861e-06 -380.2415 0 1330800 -380.2415 -380.2415 -4.8157711e-07 -2.1736741e-07 -7.3669043e-07 -4.906735e-07 -380.2415 0 1330870 -380.2415 -380.2415 2.0898005e-09 1.0152321e-08 4.1263352e-09 -8.0092547e-09 -380.2415 0 Loop time of 1.42983 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 = -380.24126712 -380.241498744 -380.241498744 Force two-norm initial, final = 0.454507 1.25734e-11 Force max component initial, final = 0.416874 8.86461e-12 Final line search alpha, max atom move = 1 8.86461e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2614 | 1.2614 | 1.2614 | 0.0 | 88.22 Neigh | 0.041802 | 0.041802 | 0.041802 | 0.0 | 2.92 Comm | 0.032685 | 0.032685 | 0.032685 | 0.0 | 2.29 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 0.06 Other | | 0.09291 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5758 ave 5758 max 5758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 1330870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330870 -380.31344 -380.31344 57.757528 401.91577 -177.19303 -51.45016 -380.31344 0 1330900 -380.31352 -380.31352 -7.8790946 -8.6240161 -4.4908608 -10.522407 -380.31352 0 1331000 -380.31352 -380.31352 0.22041167 0.17800902 0.53546649 -0.05224051 -380.31352 0 1331100 -380.31352 -380.31352 -0.11776351 0.079054299 -0.066341801 -0.36600302 -380.31352 0 1331200 -380.31352 -380.31352 0.014143352 0.012834248 0.009987685 0.019608122 -380.31352 0 1331300 -380.31352 -380.31352 0.00018739023 2.5959838e-05 2.1264738e-05 0.00051494611 -380.31352 0 1331400 -380.31352 -380.31352 2.3709411e-07 8.6745319e-07 -3.3976441e-07 1.8359355e-07 -380.31352 0 1331500 -380.31352 -380.31352 1.0173319e-09 6.4166678e-10 6.7030124e-09 -4.2926836e-09 -380.31352 0 1331520 -380.31352 -380.31352 2.383736e-08 6.8870618e-08 -1.1610671e-08 1.4252131e-08 -380.31352 0 Loop time of 1.10942 on 1 procs for 650 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.313438048 -380.313521679 -380.313521679 Force two-norm initial, final = 0.386563 6.25167e-11 Force max component initial, final = 0.351051 6.01401e-11 Final line search alpha, max atom move = 1 6.01401e-11 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0029 | 1.0029 | 1.0029 | 0.0 | 90.40 Neigh | 0.0063934 | 0.0063934 | 0.0063934 | 0.0 | 0.58 Comm | 0.024507 | 0.024507 | 0.024507 | 0.0 | 2.21 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 0.06 Other | | 0.07477 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1331520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331520 -380.36444 -380.36444 52.477959 337.14719 -168.33541 -11.377899 -380.36444 0 1331600 -380.36449 -380.36449 -0.0079382349 0.045520769 -0.072589871 0.0032543966 -380.36449 0 1331700 -380.36449 -380.36449 -0.0019872383 0.041101462 -0.010226899 -0.036836278 -380.36449 0 1331800 -380.36449 -380.36449 -7.5413325e-05 -0.00058807601 -6.3560369e-06 0.00036819207 -380.36449 0 1331900 -380.36449 -380.36449 5.2834278e-08 2.8209278e-07 -3.8172024e-07 2.581303e-07 -380.36449 0 1332000 -380.36449 -380.36449 -1.8461891e-08 -2.128764e-08 -1.6762123e-08 -1.7335911e-08 -380.36449 0 1332038 -380.36449 -380.36449 -4.1509495e-09 -1.3222986e-08 2.838472e-09 -2.0683342e-09 -380.36449 0 Loop time of 0.858892 on 1 procs for 518 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.364441608 -380.364488745 -380.364488745 Force two-norm initial, final = 0.329314 1.20273e-11 Force max component initial, final = 0.294489 1.15477e-11 Final line search alpha, max atom move = 1 1.15477e-11 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78029 | 0.78029 | 0.78029 | 0.0 | 90.85 Neigh | 0.0013123 | 0.0013123 | 0.0013123 | 0.0 | 0.15 Comm | 0.018925 | 0.018925 | 0.018925 | 0.0 | 2.20 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00061965 | 0.00061965 | 0.00061965 | 0.0 | 0.07 Other | | 0.05763 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 1332038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332038 -380.39472 -380.39472 33.999856 250.71303 -129.67862 -19.034843 -380.39472 0 1332100 -380.39475 -380.39475 1.3271101 0.48665568 2.7727699 0.72190478 -380.39475 0 1332200 -380.39475 -380.39475 -0.0053247344 -0.010420292 -0.012205973 0.0066520619 -380.39475 0 1332300 -380.39475 -380.39475 -0.0017452885 -0.0033588334 0.0077930644 -0.0096700964 -380.39475 0 1332400 -380.39475 -380.39475 3.2119941e-05 0.00014835959 -0.00015801124 0.00010601148 -380.39475 0 1332413 -380.39475 -380.39475 -0.00028095888 -0.00058288947 4.470951e-05 -0.00030469668 -380.39475 0 Loop time of 0.614503 on 1 procs for 375 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.394722944 -380.394751311 -380.394751311 Force two-norm initial, final = 0.24717 5.846e-07 Force max component initial, final = 0.218999 5.09079e-07 Final line search alpha, max atom move = 1 5.09079e-07 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55464 | 0.55464 | 0.55464 | 0.0 | 90.26 Neigh | 0.0052176 | 0.0052176 | 0.0052176 | 0.0 | 0.85 Comm | 0.013731 | 0.013731 | 0.013731 | 0.0 | 2.23 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.07 Other | | 0.0404 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1332413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332413 -380.40568 -380.40568 12.808682 134.69653 -75.822829 -20.447653 -380.40568 0 1332500 -380.40569 -380.40569 0.16406894 -0.074032 -0.69959292 1.2658317 -380.40569 0 1332600 -380.40569 -380.40569 0.62253688 0.24810796 0.61601363 1.0034891 -380.40569 0 1332700 -380.40569 -380.40569 0.52576092 0.78945352 0.35279998 0.43502926 -380.40569 0 1332800 -380.40569 -380.40569 -0.060995272 -0.19138192 -0.064941663 0.073337762 -380.40569 0 1332900 -380.40569 -380.40569 -0.00050595184 0.0012642686 0.00010790335 -0.0028900274 -380.40569 0 1333000 -380.40569 -380.40569 -2.1049649e-06 -2.3618867e-06 1.3703084e-05 -1.7656092e-05 -380.40569 0 1333100 -380.40569 -380.40569 -9.2932717e-08 -9.055934e-08 -1.6429342e-07 -2.3945387e-08 -380.40569 0 1333192 -380.40569 -380.40569 -1.5613652e-08 -4.9638551e-09 -6.957266e-09 -3.4919836e-08 -380.40569 0 Loop time of 1.31219 on 1 procs for 779 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.405681683 -380.405691715 -380.405691715 Force two-norm initial, final = 0.136302 3.16896e-11 Force max component initial, final = 0.117661 3.05042e-11 Final line search alpha, max atom move = 1 3.05042e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1916 | 1.1916 | 1.1916 | 0.0 | 90.81 Neigh | 0.001488 | 0.001488 | 0.001488 | 0.0 | 0.11 Comm | 0.028996 | 0.028996 | 0.028996 | 0.0 | 2.21 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00087452 | 0.00087452 | 0.00087452 | 0.0 | 0.07 Other | | 0.08904 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5774 ave 5774 max 5774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 1333192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333192 -380.39826 -380.39826 4.173508 16.020801 -15.182639 11.682362 -380.39826 0 1333200 -380.39827 -380.39827 -2.5666508 9.3319301 -14.771461 -2.2604219 -380.39827 0 1333300 -380.39827 -380.39827 0.66925375 1.0522506 0.72719448 0.22831621 -380.39827 0 1333400 -380.39827 -380.39827 -0.036707657 0.31182432 -0.13004765 -0.29189964 -380.39827 0 1333500 -380.39827 -380.39827 -0.0017247884 -0.021355679 -0.0010002938 0.017181608 -380.39827 0 1333600 -380.39827 -380.39827 -2.5214164e-06 0.00029343294 -0.00023954427 -6.1452919e-05 -380.39827 0 1333700 -380.39827 -380.39827 -2.7925127e-08 -2.6926672e-08 -2.8996209e-08 -2.7852499e-08 -380.39827 0 1333764 -380.39827 -380.39827 -1.5192299e-08 -9.9772183e-09 -1.6222464e-08 -1.9377215e-08 -380.39827 0 Loop time of 0.960842 on 1 procs for 572 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.398263365 -380.398267807 -380.398267807 Force two-norm initial, final = 0.0228634 2.51171e-11 Force max component initial, final = 0.0139947 1.69266e-11 Final line search alpha, max atom move = 1 1.69266e-11 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87473 | 0.87473 | 0.87473 | 0.0 | 91.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020977 | 0.020977 | 0.020977 | 0.0 | 2.18 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.01 Modify | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.06 Other | | 0.06445 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5758 ave 5758 max 5758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1333764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333764 -380.37287 -380.37287 -0.829767 -103.98403 42.452189 59.04254 -380.37287 0 1333800 -380.37289 -380.37289 3.408228 6.021779 5.9654789 -1.7625739 -380.37289 0 1333900 -380.37289 -380.37289 0.097305954 -0.16836283 0.36585801 0.094422682 -380.37289 0 1334000 -380.37289 -380.37289 0.037043132 0.11962201 -0.032393674 0.023901064 -380.37289 0 1334100 -380.37289 -380.37289 0.041501676 0.029520562 0.046234953 0.048749514 -380.37289 0 1334200 -380.37289 -380.37289 0.0016857018 -0.0019519092 0.0012227399 0.0057862748 -380.37289 0 1334300 -380.37289 -380.37289 0.00040985051 0.00070052967 0.00043402798 9.4993875e-05 -380.37289 0 1334400 -380.37289 -380.37289 1.2066794e-06 1.4420758e-06 8.2743449e-07 1.3505278e-06 -380.37289 0 1334500 -380.37289 -380.37289 1.4865278e-08 6.9263599e-08 -2.5570299e-09 -2.2110734e-08 -380.37289 0 1334556 -380.37289 -380.37289 2.9402399e-09 5.6241405e-09 1.3663619e-09 1.8302174e-09 -380.37289 0 Loop time of 1.34027 on 1 procs for 792 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.372869525 -380.372889886 -380.372889886 Force two-norm initial, final = 0.111335 9.19281e-12 Force max component initial, final = 0.0908341 4.91333e-12 Final line search alpha, max atom move = 1 4.91333e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2118 | 1.2118 | 1.2118 | 0.0 | 90.42 Neigh | 0.0080717 | 0.0080717 | 0.0080717 | 0.0 | 0.60 Comm | 0.029801 | 0.029801 | 0.029801 | 0.0 | 2.22 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.0008471 | 0.0008471 | 0.0008471 | 0.0 | 0.06 Other | | 0.08955 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35954 ave 35954 max 35954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35954 Ave neighs/atom = 309.948 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 : 1334556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334556 -380.32921 -380.32921 4.3702627 -199.38634 94.165943 118.33119 -380.32921 0 1334600 -380.32927 -380.32927 -0.60864681 -1.4879677 -1.3650799 1.0271072 -380.32927 0 1334700 -380.32927 -380.32927 -0.25286158 -0.38674007 -0.78124106 0.40939639 -380.32927 0 1334800 -380.32927 -380.32927 1.3057324 2.0383191 1.4666678 0.41221019 -380.32927 0 1334900 -380.32927 -380.32927 -0.53929099 -0.7785397 -0.55538993 -0.28394333 -380.32927 0 1335000 -380.32927 -380.32927 -0.0028808593 0.0048835638 -0.012751045 -0.00077509719 -380.32927 0 1335100 -380.32927 -380.32927 0.003524929 0.0019920022 0.0049915245 0.0035912603 -380.32927 0 1335200 -380.32927 -380.32927 -0.00088945471 -0.00028348977 -0.0015879378 -0.00079693658 -380.32927 0 1335300 -380.32927 -380.32927 1.8759432e-07 2.4684021e-07 2.7626245e-07 3.9680306e-08 -380.32927 0 1335395 -380.32927 -380.32927 1.7089979e-08 2.6995067e-08 1.1417093e-08 1.2857776e-08 -380.32927 0 Loop time of 1.3917 on 1 procs for 839 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.329208953 -380.329271214 -380.329271214 Force two-norm initial, final = 0.219307 3.06152e-11 Force max component initial, final = 0.174173 2.35853e-11 Final line search alpha, max atom move = 1 2.35853e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2555 | 1.2555 | 1.2555 | 0.0 | 90.22 Neigh | 0.012428 | 0.012428 | 0.012428 | 0.0 | 0.89 Comm | 0.030749 | 0.030749 | 0.030749 | 0.0 | 2.21 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.01 Modify | 0.00089455 | 0.00089455 | 0.00089455 | 0.0 | 0.06 Other | | 0.09193 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 1335395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335395 -380.2665 -380.2665 24.26814 -257.23209 133.10867 196.92784 -380.2665 0 1335400 -380.26661 -380.26661 -59.225593 -34.558032 -139.54986 -3.5688891 -380.26661 0 1335500 -380.26666 -380.26666 0.56866016 3.1294921 0.85138402 -2.2748957 -380.26666 0 1335600 -380.26666 -380.26666 -2.425319 -1.3009464 -1.8304103 -4.1446003 -380.26666 0 1335700 -380.26666 -380.26666 -0.8193158 -0.26244827 -0.44133442 -1.7541647 -380.26666 0 1335800 -380.26666 -380.26666 -0.22621053 -0.20992869 -0.23494546 -0.23375743 -380.26666 0 1335900 -380.26666 -380.26666 0.0010329114 0.0081307066 0.0020178522 -0.0070498246 -380.26666 0 1336000 -380.26666 -380.26666 0.00034701562 0.00063024121 0.0016119815 -0.0012011758 -380.26666 0 1336100 -380.26666 -380.26666 -3.1743007e-07 3.3076208e-07 3.3479828e-07 -1.6178506e-06 -380.26666 0 1336176 -380.26666 -380.26666 2.9354667e-09 9.4222167e-09 -8.146364e-09 7.5305476e-09 -380.26666 0 Loop time of 1.37466 on 1 procs for 781 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.266504673 -380.266659252 -380.266659252 Force two-norm initial, final = 0.307667 1.88016e-11 Force max component initial, final = 0.224706 8.23269e-12 Final line search alpha, max atom move = 1 8.23269e-12 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2113 | 1.2113 | 1.2113 | 0.0 | 88.11 Neigh | 0.040726 | 0.040726 | 0.040726 | 0.0 | 2.96 Comm | 0.031855 | 0.031855 | 0.031855 | 0.0 | 2.32 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00086117 | 0.00086117 | 0.00086117 | 0.0 | 0.06 Other | | 0.08978 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 1336176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336176 -380.18499 -380.18499 40.282882 -318.8159 142.34918 297.31537 -380.18499 0 1336200 -380.18534 -380.18534 68.416944 69.974817 89.019122 46.256893 -380.18534 0 1336300 -380.18537 -380.18537 2.7394251 -0.69967193 4.7383456 4.1796015 -380.18537 0 1336400 -380.18537 -380.18537 -0.059752006 0.15371998 -0.35626738 0.02329138 -380.18537 0 1336500 -380.18537 -380.18537 -0.065170778 -0.13161882 0.016372679 -0.080266192 -380.18537 0 1336600 -380.18537 -380.18537 -0.0087517896 0.049731049 -0.026133236 -0.049853181 -380.18537 0 1336700 -380.18537 -380.18537 -0.0016197775 -0.0066271296 0.0026930533 -0.00092525623 -380.18537 0 1336800 -380.18537 -380.18537 -0.00065718472 0.0008206498 -0.0044188568 0.0016266529 -380.18537 0 1336900 -380.18537 -380.18537 -0.0015990638 -0.00093892878 -0.0010211533 -0.0028371093 -380.18537 0 1336992 -380.18537 -380.18537 -1.2198825e-06 -1.035725e-06 -1.2401997e-06 -1.383723e-06 -380.18537 0 Loop time of 1.416 on 1 procs for 816 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.184990544 -380.185369489 -380.185369489 Force two-norm initial, final = 0.404934 1.90606e-09 Force max component initial, final = 0.278509 1.20864e-09 Final line search alpha, max atom move = 1 1.20864e-09 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2596 | 1.2596 | 1.2596 | 0.0 | 88.95 Neigh | 0.030562 | 0.030562 | 0.030562 | 0.0 | 2.16 Comm | 0.031838 | 0.031838 | 0.031838 | 0.0 | 2.25 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00083613 | 0.00083613 | 0.00083613 | 0.0 | 0.06 Other | | 0.09304 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 1336992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336992 -380.25157 -380.25157 -37.412286 -24.848277 271.78216 -359.17074 -380.25157 0 1337000 -380.25194 -380.25194 -1.097643 14.929327 10.830665 -29.052921 -380.25194 0 1337100 -380.25209 -380.25209 -0.77878869 4.4237445 0.22019384 -6.9803044 -380.25209 0 1337200 -380.25209 -380.25209 -0.36407369 -1.8362657 1.4649286 -0.7208839 -380.25209 0 1337300 -380.25209 -380.25209 0.93930846 0.53188714 0.93970629 1.346332 -380.25209 0 1337400 -380.25209 -380.25209 -0.16878732 -0.33015484 0.03275689 -0.20896402 -380.25209 0 1337500 -380.25209 -380.25209 -0.012534222 -0.018541451 -0.0081480959 -0.010913118 -380.25209 0 1337600 -380.25209 -380.25209 -0.0038532408 -0.0016098774 -0.0056072864 -0.0043425587 -380.25209 0 1337700 -380.25209 -380.25209 4.3416463e-05 0.0016974283 0.0031739291 -0.0047411081 -380.25209 0 1337800 -380.25209 -380.25209 -2.2145859e-07 2.6348247e-07 5.2476838e-07 -1.4526266e-06 -380.25209 0 1337871 -380.25209 -380.25209 -7.6443414e-09 -1.1847729e-08 -1.6087158e-08 5.0018637e-09 -380.25209 0 Loop time of 1.49558 on 1 procs for 879 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 = -380.251566578 -380.252093292 -380.252093292 Force two-norm initial, final = 0.400729 2.47565e-11 Force max component initial, final = 0.313772 1.40508e-11 Final line search alpha, max atom move = 1 1.40508e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3288 | 1.3288 | 1.3288 | 0.0 | 88.85 Neigh | 0.034087 | 0.034087 | 0.034087 | 0.0 | 2.28 Comm | 0.033702 | 0.033702 | 0.033702 | 0.0 | 2.25 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.01 Modify | 0.00089693 | 0.00089693 | 0.00089693 | 0.0 | 0.06 Other | | 0.09784 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 Neighbor list builds = 50 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1337871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337871 -380.16363 -380.16363 15.083425 -422.91081 113.48431 354.67677 -380.16363 0 1337900 -380.16415 -380.16415 -29.542257 -20.106242 -30.776715 -37.743814 -380.16415 0 1338000 -380.16418 -380.16418 0.35586216 0.3934133 0.31309015 0.36108302 -380.16418 0 1338100 -380.16418 -380.16418 0.029242785 0.1069055 0.09434898 -0.11352612 -380.16418 0 1338200 -380.16418 -380.16418 0.026851223 -0.012097085 0.078474604 0.014176149 -380.16418 0 1338300 -380.16418 -380.16418 0.03526779 0.037178098 0.023852218 0.044773055 -380.16418 0 1338400 -380.16418 -380.16418 -1.2375465e-05 -0.00020456271 -0.00018922141 0.00035665772 -380.16418 0 1338500 -380.16418 -380.16418 -1.1368258e-05 -5.2643247e-06 -1.4207424e-05 -1.4633025e-05 -380.16418 0 1338600 -380.16418 -380.16418 -4.2355997e-07 -3.0948337e-07 -5.5294329e-07 -4.0825326e-07 -380.16418 0 1338700 -380.16418 -380.16418 1.0763495e-08 -4.2310575e-10 1.9699971e-08 1.3013619e-08 -380.16418 0 1338716 -380.16418 -380.16418 2.0458725e-09 2.0120191e-09 6.5390202e-10 3.4716964e-09 -380.16418 0 Loop time of 1.45602 on 1 procs for 845 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.163632341 -380.164177623 -380.164177623 Force two-norm initial, final = 0.497304 5.27343e-12 Force max component initial, final = 0.369444 3.03226e-12 Final line search alpha, max atom move = 1 3.03226e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3046 | 1.3046 | 1.3046 | 0.0 | 89.60 Neigh | 0.021407 | 0.021407 | 0.021407 | 0.0 | 1.47 Comm | 0.03248 | 0.03248 | 0.03248 | 0.0 | 2.23 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.01 Modify | 0.00089669 | 0.00089669 | 0.00089669 | 0.0 | 0.06 Other | | 0.09645 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 1338716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338716 -380.06479 -380.06479 -17.514054 -482.21728 18.379854 411.29526 -380.06479 0 1338800 -380.06564 -380.06564 -2.6560788 -4.1488749 0.10418933 -3.9235507 -380.06564 0 1338900 -380.06565 -380.06565 -0.44279895 0.1083066 -0.48023766 -0.95646578 -380.06565 0 1339000 -380.06565 -380.06565 -0.0093944823 -0.035769233 0.022813284 -0.015227498 -380.06565 0 1339100 -380.06565 -380.06565 0.0018771644 0.0022584107 0.001241657 0.0021314255 -380.06565 0 1339200 -380.06565 -380.06565 -3.6621082e-08 1.2226972e-06 -1.0783658e-06 -2.5419464e-07 -380.06565 0 1339300 -380.06565 -380.06565 3.7391538e-09 4.4798143e-09 3.1266636e-09 3.6109836e-09 -380.06565 0 1339330 -380.06565 -380.06565 2.63394e-09 3.6335417e-09 8.400073e-11 4.1842775e-09 -380.06565 0 Loop time of 1.07496 on 1 procs for 614 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 = -380.064786783 -380.065648492 -380.065648492 Force two-norm initial, final = 0.561987 6.34141e-12 Force max component initial, final = 0.42126 3.65452e-12 Final line search alpha, max atom move = 1 3.65452e-12 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93932 | 0.93932 | 0.93932 | 0.0 | 87.38 Neigh | 0.040795 | 0.040795 | 0.040795 | 0.0 | 3.79 Comm | 0.024768 | 0.024768 | 0.024768 | 0.0 | 2.30 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.06 Other | | 0.06929 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5774 ave 5774 max 5774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 1339330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339330 -379.96485 -379.96485 20.576152 -360.33968 -15.109652 437.17779 -379.96485 0 1339400 -379.96595 -379.96595 -19.834653 -39.331694 -12.855688 -7.3165753 -379.96595 0 1339500 -379.96596 -379.96596 -0.33859718 0.19101212 -0.77075146 -0.4360522 -379.96596 0 1339583 -379.96596 -379.96596 0.028718932 0.048327441 -0.026452948 0.064282303 -379.96596 0 Loop time of 0.47097 on 1 procs for 253 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.964854363 -379.965958738 -379.965958738 Force two-norm initial, final = 0.507748 0.000101939 Force max component initial, final = 0.381915 5.61464e-05 Final line search alpha, max atom move = 1 5.61464e-05 Iterations, force evaluations = 253 506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40779 | 0.40779 | 0.40779 | 0.0 | 86.58 Neigh | 0.020791 | 0.020791 | 0.020791 | 0.0 | 4.41 Comm | 0.011076 | 0.011076 | 0.011076 | 0.0 | 2.35 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00028658 | 0.00028658 | 0.00028658 | 0.0 | 0.06 Other | | 0.03097 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5774 ave 5774 max 5774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35954 ave 35954 max 35954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35954 Ave neighs/atom = 309.948 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 : 1339583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339583 -379.87396 -379.87396 73.632371 -202.69758 -5.2126146 428.80731 -379.87396 0 1339600 -379.875 -379.875 -7.642808 0.77047373 -25.194246 1.4953485 -379.875 0 1339700 -379.87511 -379.87511 1.1514836 2.1815255 2.2530033 -0.98007793 -379.87511 0 1339800 -379.87511 -379.87511 1.2873722 0.77588896 0.69403648 2.392191 -379.87511 0 1339900 -379.87511 -379.87511 1.1383759 1.3135584 1.4282568 0.67331264 -379.87511 0 1340000 -379.87511 -379.87511 0.23265163 0.077418215 0.27001472 0.35052194 -379.87511 0 1340100 -379.87511 -379.87511 0.0089395234 0.0072644329 0.017349701 0.0022044368 -379.87511 0 1340200 -379.87511 -379.87511 0.00012465486 0.0011584872 -0.00074558266 -3.8939967e-05 -379.87511 0 1340300 -379.87511 -379.87511 -1.4406393e-08 -4.7125754e-07 -4.6036232e-07 8.8840068e-07 -379.87511 0 1340400 -379.87511 -379.87511 -1.1382875e-08 -6.7687998e-08 -1.2880076e-08 4.6419448e-08 -379.87511 0 1340418 -379.87511 -379.87511 -9.3660377e-09 -7.6152329e-09 6.7729804e-09 -2.725586e-08 -379.87511 0 Loop time of 1.46103 on 1 procs for 835 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.873957431 -379.875110351 -379.875110351 Force two-norm initial, final = 0.430329 2.78137e-11 Force max component initial, final = 0.374619 2.38089e-11 Final line search alpha, max atom move = 1 2.38089e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2895 | 1.2895 | 1.2895 | 0.0 | 88.26 Neigh | 0.0416 | 0.0416 | 0.0416 | 0.0 | 2.85 Comm | 0.033128 | 0.033128 | 0.033128 | 0.0 | 2.27 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.01 Modify | 0.00086355 | 0.00086355 | 0.00086355 | 0.0 | 0.06 Other | | 0.09573 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35951 ave 35951 max 35951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35951 Ave neighs/atom = 309.922 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 : 1340418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340418 -379.79912 -379.79912 55.220421 -203.42648 12.84272 356.24503 -379.79912 0 1340500 -379.79993 -379.79993 15.443893 25.796579 12.572888 7.9622134 -379.79993 0 1340600 -379.79993 -379.79993 0.15890254 1.009356 0.16123617 -0.69388456 -379.79993 0 1340700 -379.79993 -379.79993 0.50840496 0.0035849204 0.45254646 1.0690835 -379.79993 0 1340800 -379.79993 -379.79993 0.015087081 0.12418222 -0.072659464 -0.0062615154 -379.79993 0 1340900 -379.79993 -379.79993 0.002003825 -0.015937066 0.064937955 -0.042989414 -379.79993 0 1341000 -379.79993 -379.79993 7.7815363e-07 1.2826587e-05 4.0541674e-05 -5.10338e-05 -379.79993 0 1341020 -379.79993 -379.79993 -3.4015296e-05 -0.00025274436 -4.2704734e-05 0.00019340321 -379.79993 0 Loop time of 1.03051 on 1 procs for 602 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.79911749 -379.799927571 -379.799927571 Force two-norm initial, final = 0.371085 2.9387e-07 Force max component initial, final = 0.311255 2.20866e-07 Final line search alpha, max atom move = 1 2.20866e-07 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91796 | 0.91796 | 0.91796 | 0.0 | 89.08 Neigh | 0.021749 | 0.021749 | 0.021749 | 0.0 | 2.11 Comm | 0.022959 | 0.022959 | 0.022959 | 0.0 | 2.23 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.07 Other | | 0.06704 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5774 ave 5774 max 5774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 1341020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341020 -379.74197 -379.74197 -15.847506 -314.38206 21.811238 245.0283 -379.74197 0 1341100 -379.74233 -379.74233 0.61942023 -0.19539268 -0.46175474 2.5154081 -379.74233 0 1341200 -379.74233 -379.74233 -0.17896336 -0.16195948 -0.10713931 -0.26779129 -379.74233 0 1341300 -379.74233 -379.74233 -0.021824797 0.028652858 -0.083277298 -0.010849952 -379.74233 0 1341400 -379.74233 -379.74233 -0.005392535 -0.0063471765 -0.0069014819 -0.0029289466 -379.74233 0 1341500 -379.74233 -379.74233 -1.1889599e-05 -1.8360608e-05 -2.1052452e-05 3.744262e-06 -379.74233 0 1341600 -379.74233 -379.74233 6.5523261e-08 -3.3882906e-08 -2.7024875e-07 5.0070144e-07 -379.74233 0 1341675 -379.74233 -379.74233 -5.3403537e-09 1.4483604e-08 -6.4387528e-09 -2.4065912e-08 -379.74233 0 Loop time of 1.11044 on 1 procs for 655 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.741965833 -379.742329775 -379.742329775 Force two-norm initial, final = 0.353794 2.55646e-11 Force max component initial, final = 0.2747 2.10256e-11 Final line search alpha, max atom move = 1 2.10256e-11 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98523 | 0.98523 | 0.98523 | 0.0 | 88.72 Neigh | 0.028336 | 0.028336 | 0.028336 | 0.0 | 2.55 Comm | 0.024907 | 0.024907 | 0.024907 | 0.0 | 2.24 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.06 Other | | 0.07117 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5774 ave 5774 max 5774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 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 : 1341675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341675 -379.70413 -379.70413 -13.989727 -240.37436 21.523792 176.88139 -379.70413 0 1341700 -379.70426 -379.70426 7.3814704 3.751529 21.964402 -3.5715196 -379.70426 0 1341800 -379.70427 -379.70427 0.69019657 2.4916997 0.75028285 -1.1713928 -379.70427 0 1341900 -379.70427 -379.70427 0.2976588 0.15593613 0.29847188 0.43856841 -379.70427 0 1342000 -379.70427 -379.70427 0.027260571 0.029392868 0.017792465 0.034596381 -379.70427 0 1342100 -379.70427 -379.70427 4.5818715e-05 0.00010446151 0.00014349062 -0.00011049599 -379.70427 0 1342200 -379.70427 -379.70427 3.6177549e-07 8.5350831e-07 3.4925853e-07 -1.1744037e-07 -379.70427 0 1342266 -379.70427 -379.70427 -9.3824743e-10 -1.2712173e-09 -6.5819316e-10 -8.8533187e-10 -379.70427 0 Loop time of 1.00383 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 = -379.704125643 -379.704274204 -379.704274204 Force two-norm initial, final = 0.263541 2.66041e-12 Force max component initial, final = 0.210038 1.11095e-12 Final line search alpha, max atom move = 1 1.11095e-12 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89713 | 0.89713 | 0.89713 | 0.0 | 89.37 Neigh | 0.018484 | 0.018484 | 0.018484 | 0.0 | 1.84 Comm | 0.022424 | 0.022424 | 0.022424 | 0.0 | 2.23 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.06 Other | | 0.06501 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5798 ave 5798 max 5798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 1342266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342266 -379.68883 -379.68883 26.127272 -59.77439 10.410065 127.74614 -379.68883 0 1342300 -379.68886 -379.68886 -3.2170423 10.2041 -6.5125107 -13.342717 -379.68886 0 1342400 -379.68887 -379.68887 4.9581838 5.3420944 2.6869451 6.8455118 -379.68887 0 1342500 -379.68887 -379.68887 -0.68433078 -2.0937463 -0.29550649 0.33626041 -379.68887 0 1342600 -379.68887 -379.68887 0.73037229 0.39993905 0.54359279 1.247585 -379.68887 0 1342700 -379.68887 -379.68887 0.0003554204 0.0069126796 -0.0039852009 -0.0018612176 -379.68887 0 1342800 -379.68887 -379.68887 -0.0031683316 -0.0031480971 -0.0035427543 -0.0028141433 -379.68887 0 1342900 -379.68887 -379.68887 -0.0040096477 -0.0062281745 0.00019383228 -0.0059946009 -379.68887 0 1343000 -379.68887 -379.68887 -8.9360687e-05 -9.1026581e-05 -8.5218104e-05 -9.1837377e-05 -379.68887 0 1343100 -379.68887 -379.68887 -1.4702131e-08 -2.7648596e-08 -1.5916263e-08 -5.4153248e-10 -379.68887 0 1343118 -379.68887 -379.68887 -2.9617409e-08 -1.8997911e-08 -4.7303402e-08 -2.2550913e-08 -379.68887 0 Loop time of 1.46468 on 1 procs for 852 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.688825558 -379.688869298 -379.688869298 Force two-norm initial, final = 0.124448 4.88678e-11 Force max component initial, final = 0.111625 4.13353e-11 Final line search alpha, max atom move = 1 4.13353e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3229 | 1.3229 | 1.3229 | 0.0 | 90.32 Neigh | 0.012733 | 0.012733 | 0.012733 | 0.0 | 0.87 Comm | 0.031914 | 0.031914 | 0.031914 | 0.0 | 2.18 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.02 Modify | 0.00094628 | 0.00094628 | 0.00094628 | 0.0 | 0.06 Other | | 0.09598 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5790 ave 5790 max 5790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 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 : 1343118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343118 -379.69776 -379.69776 63.792973 128.06196 -1.298179 64.615142 -379.69776 0 1343200 -379.69778 -379.69778 -1.7630365 0.59205497 -0.58568615 -5.2954783 -379.69778 0 1343300 -379.69778 -379.69778 -0.57346327 -0.64159104 -0.48453084 -0.59426794 -379.69778 0 1343400 -379.69778 -379.69778 0.3818883 0.39201483 0.34958464 0.40406541 -379.69778 0 1343500 -379.69778 -379.69778 -0.018633057 0.061408855 -0.18765519 0.07034717 -379.69778 0 1343600 -379.69778 -379.69778 0.024916664 0.015075339 0.027615115 0.032059538 -379.69778 0 1343700 -379.69778 -379.69778 -0.0020351738 -0.0010032661 -0.0016379457 -0.0034643094 -379.69778 0 1343800 -379.69778 -379.69778 9.1071729e-06 1.1045234e-05 -7.4344696e-06 2.3710754e-05 -379.69778 0 1343843 -379.69778 -379.69778 8.2989494e-07 4.4376241e-07 -2.0003158e-06 4.0462382e-06 -379.69778 0 Loop time of 1.24704 on 1 procs for 725 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.697755864 -379.697776823 -379.697776823 Force two-norm initial, final = 0.126449 4.22189e-09 Force max component initial, final = 0.111905 3.53582e-09 Final line search alpha, max atom move = 1 3.53582e-09 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1326 | 1.1326 | 1.1326 | 0.0 | 90.83 Neigh | 0.004153 | 0.004153 | 0.004153 | 0.0 | 0.33 Comm | 0.02667 | 0.02667 | 0.02667 | 0.0 | 2.14 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00076246 | 0.00076246 | 0.00076246 | 0.0 | 0.06 Other | | 0.08265 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5790 ave 5790 max 5790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 1343843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343843 -379.73051 -379.73051 64.921477 237.99626 -2.3621132 -40.869719 -379.73051 0 1343900 -379.73065 -379.73065 0.22981118 0.92367517 -0.57592746 0.34168582 -379.73065 0 1344000 -379.73066 -379.73066 0.15213833 -0.13689113 -0.097767297 0.69107341 -379.73066 0 1344100 -379.73066 -379.73066 0.036724556 0.091428314 0.035679842 -0.016934489 -379.73066 0 1344200 -379.73066 -379.73066 0.010454763 0.00046899728 0.018172529 0.012722764 -379.73066 0 1344300 -379.73066 -379.73066 1.6257227e-06 1.4818027e-05 -3.2418644e-05 2.2477786e-05 -379.73066 0 1344400 -379.73066 -379.73066 8.5806687e-06 9.4110103e-06 9.2970609e-06 7.0339349e-06 -379.73066 0 1344500 -379.73066 -379.73066 -2.4552362e-08 3.9536529e-08 -2.4149649e-08 -8.9043965e-08 -379.73066 0 1344557 -379.73066 -379.73066 -2.1815773e-09 -3.0189103e-09 -3.3458336e-09 -1.7998809e-10 -379.73066 0 Loop time of 1.24475 on 1 procs for 714 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.73051481 -379.730655652 -379.730655652 Force two-norm initial, final = 0.214967 4.27335e-12 Force max component initial, final = 0.207977 2.92395e-12 Final line search alpha, max atom move = 1 2.92395e-12 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1141 | 1.1141 | 1.1141 | 0.0 | 89.50 Neigh | 0.0226 | 0.0226 | 0.0226 | 0.0 | 1.82 Comm | 0.027103 | 0.027103 | 0.027103 | 0.0 | 2.18 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 0.06 Other | | 0.08011 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5774 ave 5774 max 5774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 1344557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344557 -379.78651 -379.78651 -16.419481 161.10984 3.8154477 -214.18373 -379.78651 0 1344600 -379.78712 -379.78712 -4.4678443 -1.8948786 -5.3336479 -6.1750065 -379.78712 0 1344700 -379.78716 -379.78716 6.7406792 7.7217564 2.5561817 9.9440994 -379.78716 0 1344800 -379.78716 -379.78716 0.47294939 -0.26812308 0.80179268 0.88517855 -379.78716 0 1344900 -379.78716 -379.78716 0.034162178 0.035087008 0.019574009 0.047825517 -379.78716 0 1344996 -379.78716 -379.78716 0.0013596915 0.00059369046 0.0067454731 -0.003260089 -379.78716 0 Loop time of 0.796021 on 1 procs for 439 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.786505138 -379.787160713 -379.787160713 Force two-norm initial, final = 0.247282 9.66256e-06 Force max component initial, final = 0.187169 5.89398e-06 Final line search alpha, max atom move = 1 5.89398e-06 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69281 | 0.69281 | 0.69281 | 0.0 | 87.03 Neigh | 0.034504 | 0.034504 | 0.034504 | 0.0 | 4.33 Comm | 0.018331 | 0.018331 | 0.018331 | 0.0 | 2.30 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.06 Other | | 0.04983 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1344996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344996 -379.86606 -379.86606 -79.438778 115.27782 14.339802 -367.93396 -379.86606 0 1345000 -379.86679 -379.86679 -239.77867 -362.12604 154.50146 -511.71143 -379.86679 0 1345100 -379.86739 -379.86739 -3.0191103 1.2054426 -5.5313898 -4.7313837 -379.86739 0 1345200 -379.8674 -379.8674 -3.7456255 -2.700972 -3.8441455 -4.6917591 -379.8674 0 1345300 -379.8674 -379.8674 0.020745048 -0.50577305 -0.42596897 0.99397716 -379.8674 0 1345400 -379.8674 -379.8674 -0.21894167 -0.045055175 -0.29888333 -0.31288651 -379.8674 0 1345500 -379.8674 -379.8674 0.0010155401 0.0022924812 0.0024942156 -0.0017400766 -379.8674 0 1345600 -379.8674 -379.8674 0.0023501248 0.0055373929 0.000678673 0.00083430851 -379.8674 0 1345700 -379.8674 -379.8674 1.028792e-06 -0.00010737967 5.2958365e-05 5.7507677e-05 -379.8674 0 1345792 -379.8674 -379.8674 -8.614173e-09 5.6132193e-09 -3.613385e-09 -2.7842353e-08 -379.8674 0 Loop time of 1.40983 on 1 procs for 796 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.866057855 -379.867403983 -379.867403983 Force two-norm initial, final = 0.354731 6.45601e-11 Force max component initial, final = 0.321491 2.433e-11 Final line search alpha, max atom move = 1 2.433e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2311 | 1.2311 | 1.2311 | 0.0 | 87.32 Neigh | 0.057863 | 0.057863 | 0.057863 | 0.0 | 4.10 Comm | 0.032292 | 0.032292 | 0.032292 | 0.0 | 2.29 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.01 Modify | 0.0008347 | 0.0008347 | 0.0008347 | 0.0 | 0.06 Other | | 0.0876 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 Neighbor list builds = 82 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1345792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345792 -379.96453 -379.96453 -30.980562 289.27854 20.726461 -402.94669 -379.96453 0 1345800 -379.96544 -379.96544 25.941391 57.394127 -46.808618 67.238665 -379.96544 0 1345900 -379.96589 -379.96589 -37.815638 -46.696784 -6.2324332 -60.517696 -379.96589 0 1346000 -379.9659 -379.9659 -0.43870181 -2.0560829 1.3030083 -0.56303088 -379.9659 0 1346100 -379.96591 -379.96591 2.4521327 2.8410554 3.0758511 1.4394917 -379.96591 0 1346200 -379.96591 -379.96591 0.032840823 0.085709069 0.016631335 -0.003817934 -379.96591 0 1346300 -379.96591 -379.96591 0.012953004 0.0087910164 0.025706303 0.0043616928 -379.96591 0 1346400 -379.96591 -379.96591 0.0044952653 0.017679657 -0.011164937 0.006971075 -379.96591 0 1346500 -379.96591 -379.96591 -9.3873646e-07 7.021089e-05 3.6478723e-05 -0.00010950582 -379.96591 0 1346600 -379.96591 -379.96591 -7.5885891e-07 -1.9897732e-07 -3.8029984e-07 -1.6972996e-06 -379.96591 0 1346700 -379.96591 -379.96591 -4.6436212e-08 4.6254332e-08 -4.5486896e-08 -1.4007607e-07 -379.96591 0 1346751 -379.96591 -379.96591 4.1238067e-09 4.0431098e-09 1.9755887e-09 6.3527216e-09 -379.96591 0 Loop time of 1.72691 on 1 procs for 959 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.96452698 -379.965905359 -379.965905359 Force two-norm initial, final = 0.448275 8.95093e-12 Force max component initial, final = 0.352016 5.55069e-12 Final line search alpha, max atom move = 1 5.55069e-12 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5028 | 1.5028 | 1.5028 | 0.0 | 87.02 Neigh | 0.076491 | 0.076491 | 0.076491 | 0.0 | 4.43 Comm | 0.039342 | 0.039342 | 0.039342 | 0.0 | 2.28 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.00099754 | 0.00099754 | 0.00099754 | 0.0 | 0.06 Other | | 0.1071 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 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 : 1346751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346751 -380.07061 -380.07061 46.909932 490.40177 -2.8702445 -346.80173 -380.07061 0 1346800 -380.0715 -380.0715 5.7541224 -4.0297217 7.7972356 13.494853 -380.0715 0 1346900 -380.07156 -380.07156 -8.5297716 -9.9844642 -12.393128 -3.2117229 -380.07156 0 1347000 -380.07156 -380.07156 -1.0518945 -0.47508875 -1.310842 -1.3697529 -380.07156 0 1347100 -380.07156 -380.07156 1.1232279 0.78096555 1.4093926 1.1793256 -380.07156 0 1347200 -380.07156 -380.07156 -0.04267724 -0.079871407 0.085872338 -0.13403265 -380.07156 0 1347300 -380.07156 -380.07156 -0.0044811614 -0.0084150095 -0.0087412239 0.0037127492 -380.07156 0 1347400 -380.07156 -380.07156 3.5505285e-05 -0.0016976233 0.0010602408 0.00074389834 -380.07156 0 1347500 -380.07156 -380.07156 1.3673597e-05 -2.4626936e-05 1.8040807e-05 4.7606919e-05 -380.07156 0 1347600 -380.07156 -380.07156 -3.3785325e-09 -2.7120166e-08 -1.619683e-08 3.3181399e-08 -380.07156 0 1347700 -380.07156 -380.07156 -3.3206697e-09 -1.2413011e-08 -1.8378998e-09 4.2889014e-09 -380.07156 0 1347704 -380.07156 -380.07156 -3.6186715e-10 -1.1736026e-09 -1.6203539e-09 1.7083551e-09 -380.07156 0 Loop time of 1.70992 on 1 procs for 953 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.070612578 -380.071558814 -380.071558814 Force two-norm initial, final = 0.533254 2.80862e-12 Force max component initial, final = 0.428359 1.49256e-12 Final line search alpha, max atom move = 1 1.49256e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5008 | 1.5008 | 1.5008 | 0.0 | 87.77 Neigh | 0.06185 | 0.06185 | 0.06185 | 0.0 | 3.62 Comm | 0.03868 | 0.03868 | 0.03868 | 0.0 | 2.26 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.01 Modify | 0.0010121 | 0.0010121 | 0.0010121 | 0.0 | 0.06 Other | | 0.1073 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 1347704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347704 -380.17178 -380.17178 60.253753 513.6831 -81.910598 -251.01124 -380.17178 0 1347800 -380.17228 -380.17228 20.284093 14.742241 23.366032 22.744007 -380.17228 0 1347900 -380.17228 -380.17228 -0.090871224 0.095539776 -0.95013074 0.58197729 -380.17228 0 1348000 -380.17228 -380.17228 -0.023007926 -0.037433658 -0.041040616 0.0094504959 -380.17228 0 1348100 -380.17228 -380.17228 -0.0014851381 0.00051803832 -0.0069668382 0.0019933856 -380.17228 0 1348200 -380.17228 -380.17228 3.1187089e-05 0.00013805198 0.00027284716 -0.00031733788 -380.17228 0 1348300 -380.17228 -380.17228 1.3476777e-06 -1.8706517e-05 5.6320993e-05 -3.3571443e-05 -380.17228 0 1348338 -380.17228 -380.17228 5.6019569e-06 8.2461373e-06 4.9244717e-06 3.6352617e-06 -380.17228 0 Loop time of 1.12233 on 1 procs for 634 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 = -380.171779982 -380.172278106 -380.172278106 Force two-norm initial, final = 0.509107 1.10653e-08 Force max component initial, final = 0.448679 7.20016e-09 Final line search alpha, max atom move = 1 7.20016e-09 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98782 | 0.98782 | 0.98782 | 0.0 | 88.01 Neigh | 0.038312 | 0.038312 | 0.038312 | 0.0 | 3.41 Comm | 0.025426 | 0.025426 | 0.025426 | 0.0 | 2.27 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.05 Other | | 0.07006 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 1348338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348338 -380.2586 -380.2586 49.887538 428.12859 -148.9571 -129.50888 -380.2586 0 1348400 -380.25877 -380.25877 -0.60730937 0.53379349 -1.3856501 -0.97007147 -380.25877 0 1348500 -380.25878 -380.25878 -3.0148389 -3.5514041 -1.6768005 -3.8163122 -380.25878 0 1348600 -380.25878 -380.25878 -0.058714587 -0.050766476 -0.032082511 -0.093294773 -380.25878 0 1348700 -380.25878 -380.25878 0.00085837292 -0.0042165969 0.0080095217 -0.001217806 -380.25878 0 1348789 -380.25878 -380.25878 -0.0014772013 -0.0018030232 -0.0025651708 -6.3410001e-05 -380.25878 0 Loop time of 0.80572 on 1 procs for 451 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.258596146 -380.258775699 -380.258775699 Force two-norm initial, final = 0.413361 2.93129e-06 Force max component initial, final = 0.373954 2.24102e-06 Final line search alpha, max atom move = 1 2.24102e-06 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71199 | 0.71199 | 0.71199 | 0.0 | 88.37 Neigh | 0.02484 | 0.02484 | 0.02484 | 0.0 | 3.08 Comm | 0.017946 | 0.017946 | 0.017946 | 0.0 | 2.23 Output | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.01 Modify | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.06 Other | | 0.05039 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1348789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348789 -380.32572 -380.32572 54.504579 364.91269 -153.3452 -48.053747 -380.32572 0 1348800 -380.32578 -380.32578 3.669463 0.95166423 -6.0822972 16.139022 -380.32578 0 1348900 -380.32578 -380.32578 1.0659652 3.0316738 0.50340676 -0.33718496 -380.32578 0 1349000 -380.32578 -380.32578 -0.25141313 -0.77687745 -0.11853253 0.14117061 -380.32578 0 1349100 -380.32578 -380.32578 0.18826749 0.35061021 0.16412492 0.050067346 -380.32578 0 1349200 -380.32578 -380.32578 0.035645976 0.079038672 0.097418134 -0.069518876 -380.32578 0 1349300 -380.32578 -380.32578 5.647235e-06 -9.391675e-05 9.5225843e-05 1.5632613e-05 -380.32578 0 1349400 -380.32578 -380.32578 -5.0147177e-07 -8.6111817e-09 -2.1769257e-06 6.8112157e-07 -380.32578 0 1349500 -380.32578 -380.32578 1.4434514e-07 1.4546397e-07 9.316366e-08 1.9440779e-07 -380.32578 0 1349577 -380.32578 -380.32578 3.7355632e-10 -2.611612e-09 6.8093838e-10 3.0513426e-09 -380.32578 0 Loop time of 1.38908 on 1 procs for 788 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 = -380.325716888 -380.325782121 -380.325782121 Force two-norm initial, final = 0.348478 4.28346e-12 Force max component initial, final = 0.318743 2.6655e-12 Final line search alpha, max atom move = 1 2.6655e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2592 | 1.2592 | 1.2592 | 0.0 | 90.65 Neigh | 0.0089288 | 0.0089288 | 0.0089288 | 0.0 | 0.64 Comm | 0.029643 | 0.029643 | 0.029643 | 0.0 | 2.13 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.01 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.06 Other | | 0.0903 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 1349577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349577 -380.37213 -380.37213 43.599964 292.98475 -120.93923 -41.245627 -380.37213 0 1349600 -380.37216 -380.37216 -5.8950784 1.2042512 -4.8148999 -14.074586 -380.37216 0 1349700 -380.37216 -380.37216 0.37636476 1.352404 0.84519082 -1.0685006 -380.37216 0 1349800 -380.37216 -380.37216 0.011069301 0.64320051 -0.50347339 -0.10651921 -380.37216 0 1349900 -380.37216 -380.37216 -0.94389921 -0.92370822 -1.0613474 -0.84664205 -380.37216 0 1350000 -380.37216 -380.37216 -0.024363855 -0.03704521 -0.031750591 -0.0042957631 -380.37216 0 1350100 -380.37216 -380.37216 -0.0030118888 -0.0039107768 -0.003972509 -0.0011523807 -380.37216 0 1350200 -380.37216 -380.37216 -2.8561175e-05 -2.9250439e-05 -2.1532442e-05 -3.4900645e-05 -380.37216 0 1350300 -380.37216 -380.37216 1.3236831e-08 -3.2446069e-08 1.6611478e-08 5.5545085e-08 -380.37216 0 1350345 -380.37216 -380.37216 4.0153726e-09 5.516679e-09 3.1064679e-09 3.4229709e-09 -380.37216 0 Loop time of 1.32796 on 1 procs for 768 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.372125761 -380.372164511 -380.372164511 Force two-norm initial, final = 0.279239 6.63337e-12 Force max component initial, final = 0.255924 4.818e-12 Final line search alpha, max atom move = 1 4.818e-12 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2095 | 1.2095 | 1.2095 | 0.0 | 91.08 Neigh | 0.0030339 | 0.0030339 | 0.0030339 | 0.0 | 0.23 Comm | 0.028057 | 0.028057 | 0.028057 | 0.0 | 2.11 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.01 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.06 Other | | 0.08646 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 1350345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350345 -380.39895 -380.39895 19.428559 188.46436 -72.507017 -57.671664 -380.39895 0 1350400 -380.39897 -380.39897 -7.2944497 -10.923734 -2.525187 -8.4344283 -380.39897 0 1350500 -380.39897 -380.39897 -0.18908422 -0.15737196 -0.243355 -0.16652569 -380.39897 0 1350600 -380.39897 -380.39897 -0.019786376 -0.035549981 -0.010566388 -0.01324276 -380.39897 0 1350700 -380.39897 -380.39897 -0.00012253219 -0.00011650709 -0.00012231718 -0.00012877229 -380.39897 0 1350800 -380.39897 -380.39897 9.4683671e-08 1.5491115e-06 -4.8807064e-07 -7.7698985e-07 -380.39897 0 1350829 -380.39897 -380.39897 3.4208915e-08 2.7727502e-08 4.751801e-08 2.7381233e-08 -380.39897 0 Loop time of 0.885955 on 1 procs for 484 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.398949473 -380.398971368 -380.398971368 Force two-norm initial, final = 0.183521 5.76954e-11 Force max component initial, final = 0.164629 4.1512e-11 Final line search alpha, max atom move = 1 4.1512e-11 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80379 | 0.80379 | 0.80379 | 0.0 | 90.73 Neigh | 0.0036521 | 0.0036521 | 0.0036521 | 0.0 | 0.41 Comm | 0.018852 | 0.018852 | 0.018852 | 0.0 | 2.13 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.06 Other | | 0.05897 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 1350829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350829 -380.40724 -380.40724 2.7886384 66.766836 -14.905603 -43.495317 -380.40724 0 1350900 -380.40724 -380.40724 0.59955135 0.75388267 0.48333786 0.56143353 -380.40724 0 1351000 -380.40724 -380.40724 -0.014396015 -0.024378645 -0.014045575 -0.0047638255 -380.40724 0 1351100 -380.40724 -380.40724 -0.0050009577 -0.0037944987 -0.005163879 -0.0060444954 -380.40724 0 1351200 -380.40724 -380.40724 3.7608897e-05 -3.0094349e-05 0.00010816136 3.4759682e-05 -380.40724 0 1351300 -380.40724 -380.40724 -1.9363886e-11 -1.4071794e-08 -5.684769e-09 1.9698471e-08 -380.40724 0 1351381 -380.40724 -380.40724 -8.7546882e-09 -7.404834e-09 -9.2057561e-09 -9.6534745e-09 -380.40724 0 Loop time of 0.957981 on 1 procs for 552 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.407235854 -380.407242921 -380.407242921 Force two-norm initial, final = 0.0709549 1.61586e-11 Force max component initial, final = 0.0583232 8.4329e-12 Final line search alpha, max atom move = 1 8.4329e-12 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87327 | 0.87327 | 0.87327 | 0.0 | 91.16 Neigh | 0.0012238 | 0.0012238 | 0.0012238 | 0.0 | 0.13 Comm | 0.020292 | 0.020292 | 0.020292 | 0.0 | 2.12 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00059247 | 0.00059247 | 0.00059247 | 0.0 | 0.06 Other | | 0.0625 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5758 ave 5758 max 5758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 1351381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351381 -380.39737 -380.39737 -1.1804334 -50.744836 45.265138 1.9383984 -380.39737 0 1351400 -380.39737 -380.39737 -0.3265208 -0.56260574 -0.035195652 -0.381761 -380.39737 0 1351500 -380.39737 -380.39737 -0.48642952 1.4008491 -0.70966265 -2.1504751 -380.39737 0 1351600 -380.39737 -380.39737 -0.013183855 -0.011474942 -0.016455068 -0.011621555 -380.39737 0 1351700 -380.39737 -380.39737 -0.0010307704 -0.0043892506 -9.2646318e-05 0.0013895856 -380.39737 0 1351800 -380.39737 -380.39737 -0.00011055718 -6.4843063e-05 -0.00013902204 -0.00012780643 -380.39737 0 1351900 -380.39737 -380.39737 5.9056957e-08 8.3089615e-09 -3.232756e-08 2.0118947e-07 -380.39737 0 1351959 -380.39737 -380.39737 -1.4937197e-09 -3.8580957e-09 -2.729475e-09 2.1064116e-09 -380.39737 0 Loop time of 1.03228 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 = -380.3973689 -380.397373203 -380.397373203 Force two-norm initial, final = 0.0595549 6.60212e-12 Force max component initial, final = 0.0443273 3.37031e-12 Final line search alpha, max atom move = 1 3.37031e-12 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94002 | 0.94002 | 0.94002 | 0.0 | 91.06 Neigh | 0.001236 | 0.001236 | 0.001236 | 0.0 | 0.12 Comm | 0.021934 | 0.021934 | 0.021934 | 0.0 | 2.12 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.06 Other | | 0.06835 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5758 ave 5758 max 5758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 1351959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351959 -380.36916 -380.36916 -0.30752866 -161.34961 99.462805 60.964217 -380.36916 0 1352000 -380.36919 -380.36919 -2.4808036 -1.8022723 -4.1452952 -1.4948434 -380.36919 0 1352100 -380.36919 -380.36919 -1.1789017 -0.052456465 -1.7230347 -1.7612141 -380.36919 0 1352200 -380.36919 -380.36919 -0.40674689 -3.1826852 3.5076972 -1.5452527 -380.36919 0 1352300 -380.36919 -380.36919 -0.00035037729 -0.0061770796 0.0075603144 -0.0024343667 -380.36919 0 1352400 -380.36919 -380.36919 -0.00033005611 0.00040375239 -1.7002691e-05 -0.001376918 -380.36919 0 1352500 -380.36919 -380.36919 -1.7851888e-07 -2.5698311e-07 -2.9538739e-07 1.6813868e-08 -380.36919 0 1352600 -380.36919 -380.36919 -1.1791855e-09 -7.5979084e-10 -1.362769e-09 -1.4149966e-09 -380.36919 0 1352633 -380.36919 -380.36919 1.5872748e-09 2.2178558e-09 1.6276275e-09 9.1634107e-10 -380.36919 0 Loop time of 1.16619 on 1 procs for 674 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.369161714 -380.369188286 -380.369188286 Force two-norm initial, final = 0.174147 3.45608e-12 Force max component initial, final = 0.140944 1.93762e-12 Final line search alpha, max atom move = 1 1.93762e-12 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0594 | 1.0594 | 1.0594 | 0.0 | 90.84 Neigh | 0.0051599 | 0.0051599 | 0.0051599 | 0.0 | 0.44 Comm | 0.024941 | 0.024941 | 0.024941 | 0.0 | 2.14 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.06 Other | | 0.07587 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 1352633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352633 -380.32175 -380.32175 15.452864 -233.00504 143.74944 135.61419 -380.32175 0 1352700 -380.32183 -380.32183 3.0936809 1.0294992 0.4009845 7.8505589 -380.32183 0 1352800 -380.32183 -380.32183 0.65458141 1.6716647 0.43343614 -0.14135661 -380.32183 0 1352900 -380.32183 -380.32183 -0.04478762 -0.049976304 -0.058651117 -0.025735439 -380.32183 0 1353000 -380.32183 -380.32183 -0.12083756 -0.096476008 -0.11333999 -0.15269667 -380.32183 0 1353100 -380.32183 -380.32183 -0.00043035249 -0.00043660957 -0.00046319278 -0.00039125512 -380.32183 0 1353200 -380.32183 -380.32183 -1.6531203e-07 -1.7584846e-07 -8.8851054e-07 5.6842292e-07 -380.32183 0 1353300 -380.32183 -380.32183 9.9612005e-09 -3.266449e-07 3.1566035e-07 4.0868151e-08 -380.32183 0 1353400 -380.32183 -380.32183 7.2669715e-09 5.5537027e-09 -7.8570378e-11 1.6325782e-08 -380.32183 0 1353409 -380.32183 -380.32183 -1.1688314e-08 3.1106968e-09 -9.1925776e-09 -2.898306e-08 -380.32183 0 Loop time of 1.32517 on 1 procs for 776 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.321752776 -380.321832952 -380.321832952 Force two-norm initial, final = 0.267562 3.28273e-11 Force max component initial, final = 0.203538 2.53162e-11 Final line search alpha, max atom move = 1 2.53162e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2043 | 1.2043 | 1.2043 | 0.0 | 90.88 Neigh | 0.0068138 | 0.0068138 | 0.0068138 | 0.0 | 0.51 Comm | 0.02825 | 0.02825 | 0.02825 | 0.0 | 2.13 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00076461 | 0.00076461 | 0.00076461 | 0.0 | 0.06 Other | | 0.08483 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5758 ave 5758 max 5758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 1353409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353409 -380.25445 -380.25445 37.948902 -281.49312 166.11746 229.22237 -380.25445 0 1353500 -380.25466 -380.25466 0.98583096 2.5506532 -6.1224641 6.5293037 -380.25466 0 1353600 -380.25466 -380.25466 0.83338299 0.7185848 1.4670756 0.31448858 -380.25466 0 1353700 -380.25466 -380.25466 0.3014316 0.12957599 0.30220496 0.47251386 -380.25466 0 1353800 -380.25466 -380.25466 0.13532219 0.29919412 -0.072226404 0.17899886 -380.25466 0 1353900 -380.25466 -380.25466 0.058849341 0.040907975 0.065163433 0.070476615 -380.25466 0 1354000 -380.25466 -380.25466 -0.020899407 -0.024561122 -0.014821728 -0.02331537 -380.25466 0 1354100 -380.25466 -380.25466 0.0031610831 0.0030893142 0.0015709522 0.0048229829 -380.25466 0 1354200 -380.25466 -380.25466 3.2631283e-06 5.0664997e-06 1.2911275e-06 3.4317576e-06 -380.25466 0 1354300 -380.25466 -380.25466 -3.8057478e-09 -5.5394463e-09 5.0106426e-09 -1.088844e-08 -380.25466 0 1354384 -380.25466 -380.25466 -2.2256732e-09 -1.4516166e-09 -4.1572378e-09 -1.0681653e-09 -380.25466 0 Loop time of 1.71767 on 1 procs for 975 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.254453489 -380.254657781 -380.254657781 Force two-norm initial, final = 0.350818 4.47005e-12 Force max component initial, final = 0.245898 3.63115e-12 Final line search alpha, max atom move = 1 3.63115e-12 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5487 | 1.5487 | 1.5487 | 0.0 | 90.16 Neigh | 0.019229 | 0.019229 | 0.019229 | 0.0 | 1.12 Comm | 0.037342 | 0.037342 | 0.037342 | 0.0 | 2.17 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.0010021 | 0.0010021 | 0.0010021 | 0.0 | 0.06 Other | | 0.1112 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5774 ave 5774 max 5774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35954 ave 35954 max 35954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35954 Ave neighs/atom = 309.948 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 : 1354384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354384 -380.16869 -380.16869 36.427759 -365.99363 142.72741 332.54949 -380.16869 0 1354400 -380.16912 -380.16912 -66.651198 -41.932564 -129.76148 -28.259552 -380.16912 0 1354500 -380.16918 -380.16918 1.0599532 1.1906511 0.85932864 1.12988 -380.16918 0 1354600 -380.16918 -380.16918 0.030583883 -0.0012248242 0.10581948 -0.012843007 -380.16918 0 1354700 -380.16918 -380.16918 0.011555647 0.021680794 -0.0017764386 0.014762586 -380.16918 0 1354800 -380.16918 -380.16918 0.0015445943 0.0016776711 0.00147945 0.0014766618 -380.16918 0 1354900 -380.16918 -380.16918 6.8160629e-06 8.6621092e-06 2.7467667e-06 9.0393127e-06 -380.16918 0 1355000 -380.16918 -380.16918 3.9484687e-08 9.7444655e-08 5.0843405e-09 1.5925065e-08 -380.16918 0 1355033 -380.16918 -380.16918 1.4196816e-08 2.8719502e-08 -1.2227498e-08 2.6098443e-08 -380.16918 0 Loop time of 1.1746 on 1 procs for 649 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.168694302 -380.169175851 -380.169175851 Force two-norm initial, final = 0.454599 3.59891e-11 Force max component initial, final = 0.319723 2.50965e-11 Final line search alpha, max atom move = 1 2.50965e-11 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0436 | 1.0436 | 1.0436 | 0.0 | 88.85 Neigh | 0.027515 | 0.027515 | 0.027515 | 0.0 | 2.34 Comm | 0.02585 | 0.02585 | 0.02585 | 0.0 | 2.20 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.06 Other | | 0.07669 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35954 ave 35954 max 35954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35954 Ave neighs/atom = 309.948 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 : 1355033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355033 -380.06924 -380.06924 0.7818799 -467.36521 66.993206 402.71764 -380.06924 0 1355100 -380.07008 -380.07008 -0.51415029 -2.3663142 9.697676 -8.8738128 -380.07008 0 1355200 -380.07008 -380.07008 -0.51903506 -0.62722413 0.33347985 -1.2633609 -380.07008 0 1355300 -380.07009 -380.07009 -0.10249566 -0.18731975 0.0049665881 -0.12513383 -380.07009 0 1355400 -380.07009 -380.07009 0.022794696 0.086208146 -0.030359722 0.012535665 -380.07009 0 1355500 -380.07009 -380.07009 0.0011244543 0.0014305248 0.00090863413 0.0010342041 -380.07009 0 1355600 -380.07009 -380.07009 9.9248511e-06 1.3404351e-05 7.2405429e-06 9.1296597e-06 -380.07009 0 1355700 -380.07009 -380.07009 1.6033416e-08 5.672287e-09 5.8404981e-09 3.6587462e-08 -380.07009 0 1355800 -380.07009 -380.07009 -3.8792087e-09 -1.1337742e-08 -3.3714441e-09 3.0715595e-09 -380.07009 0 1355816 -380.07009 -380.07009 -2.7892966e-10 4.5814218e-10 -2.9121894e-10 -1.0037122e-09 -380.07009 0 Loop time of 1.38255 on 1 procs for 783 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.069241033 -380.070085929 -380.070085929 Force two-norm initial, final = 0.550318 2.47173e-12 Force max component initial, final = 0.408292 8.76671e-13 Final line search alpha, max atom move = 1 8.76671e-13 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2318 | 1.2318 | 1.2318 | 0.0 | 89.10 Neigh | 0.031621 | 0.031621 | 0.031621 | 0.0 | 2.29 Comm | 0.030295 | 0.030295 | 0.030295 | 0.0 | 2.19 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.06 Other | | 0.08779 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1355816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355816 -379.9646 -379.9646 4.2584793 -418.86073 2.0261981 429.60997 -379.9646 0 1355900 -379.9657 -379.9657 -2.9593953 -3.6025399 -3.2620672 -2.0135789 -379.9657 0 1356000 -379.96571 -379.96571 0.75011563 1.1734466 -0.051594565 1.1284949 -379.96571 0 1356100 -379.96571 -379.96571 0.013702072 0.011991268 0.024680515 0.0044344316 -379.96571 0 1356200 -379.96571 -379.96571 0.0011005435 0.0017580099 0.0026364229 -0.0010928023 -379.96571 0 1356300 -379.96571 -379.96571 4.1611341e-08 -1.1829862e-06 1.1756013e-06 1.3221896e-07 -379.96571 0 1356400 -379.96571 -379.96571 -1.8603549e-09 4.918267e-09 2.9128539e-08 -3.962787e-08 -379.96571 0 1356407 -379.96571 -379.96571 3.7306867e-09 5.6436029e-09 2.912147e-09 2.6363103e-09 -379.96571 0 Loop time of 1.06492 on 1 procs for 591 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.964598141 -379.965709329 -379.965709329 Force two-norm initial, final = 0.536197 7.53591e-12 Force max component initial, final = 0.375315 4.93176e-12 Final line search alpha, max atom move = 1 4.93176e-12 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92121 | 0.92121 | 0.92121 | 0.0 | 86.50 Neigh | 0.052471 | 0.052471 | 0.052471 | 0.0 | 4.93 Comm | 0.024576 | 0.024576 | 0.024576 | 0.0 | 2.31 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.06 Other | | 0.06589 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 1356407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356407 -379.86533 -379.86533 55.533057 -260.79924 -10.55236 437.95077 -379.86533 0 1356500 -379.86657 -379.86657 13.254173 16.677988 12.633969 10.450562 -379.86657 0 1356600 -379.86658 -379.86658 -1.7225401 -2.5122017 -2.9894789 0.33406021 -379.86658 0 1356700 -379.86658 -379.86658 3.1884068 3.5774702 2.7118704 3.27588 -379.86658 0 1356800 -379.86658 -379.86658 -0.29061111 -0.13374585 -0.50322896 -0.23485853 -379.86658 0 1356900 -379.86658 -379.86658 0.00051038811 -0.00027465182 0.0027816762 -0.0009758601 -379.86658 0 1357000 -379.86658 -379.86658 5.8727964e-06 -0.00011388154 0.00026392383 -0.0001324239 -379.86658 0 1357100 -379.86658 -379.86658 4.5671761e-08 3.7381099e-07 -4.3521675e-08 -1.9327403e-07 -379.86658 0 1357191 -379.86658 -379.86658 6.2405679e-08 1.1825784e-07 4.6862063e-08 2.2097135e-08 -379.86658 0 Loop time of 1.36744 on 1 procs for 784 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.865325051 -379.866581606 -379.866581606 Force two-norm initial, final = 0.461636 1.1323e-10 Force max component initial, final = 0.382613 1.03339e-10 Final line search alpha, max atom move = 1 1.03339e-10 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2062 | 1.2062 | 1.2062 | 0.0 | 88.21 Neigh | 0.044319 | 0.044319 | 0.044319 | 0.0 | 3.24 Comm | 0.03045 | 0.03045 | 0.03045 | 0.0 | 2.23 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 0.06 Other | | 0.0855 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 1357191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357191 -379.78048 -379.78048 79.118603 -169.95922 3.7037278 403.6113 -379.78048 0 1357200 -379.78138 -379.78138 -131.29134 -305.43229 -161.38475 72.943017 -379.78138 0 1357300 -379.78156 -379.78156 -10.888881 -3.0813119 -27.402197 -2.1831337 -379.78156 0 1357400 -379.78157 -379.78157 0.088551141 0.13769792 0.077471206 0.050484297 -379.78157 0 1357500 -379.78157 -379.78157 0.38658606 0.67009562 0.30279926 0.1868633 -379.78157 0 1357600 -379.78157 -379.78157 -0.00020557759 0.0024134554 -0.013472274 0.010442086 -379.78157 0 1357700 -379.78157 -379.78157 -1.2309696e-05 -0.00047962031 -0.00065170506 0.0010943963 -379.78157 0 1357800 -379.78157 -379.78157 -7.5002217e-05 -8.2164443e-05 2.7870016e-05 -0.00017071223 -379.78157 0 1357900 -379.78157 -379.78157 4.0857073e-06 6.1455525e-06 1.9431823e-06 4.1683871e-06 -379.78157 0 1357967 -379.78157 -379.78157 6.320103e-08 7.9304168e-08 7.3681593e-08 3.661733e-08 -379.78157 0 Loop time of 1.39068 on 1 procs for 776 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 = -379.780479768 -379.781568737 -379.781568737 Force two-norm initial, final = 0.398425 1.30058e-10 Force max component initial, final = 0.352642 6.93027e-11 Final line search alpha, max atom move = 1 6.93027e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2252 | 1.2252 | 1.2252 | 0.0 | 88.10 Neigh | 0.043737 | 0.043737 | 0.043737 | 0.0 | 3.14 Comm | 0.031486 | 0.031486 | 0.031486 | 0.0 | 2.26 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00081086 | 0.00081086 | 0.00081086 | 0.0 | 0.06 Other | | 0.08925 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5774 ave 5774 max 5774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 1357967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357967 -379.71394 -379.71394 15.793439 -274.45158 17.461336 304.37056 -379.71394 0 1358000 -379.7145 -379.7145 -4.4633355 -12.652987 0.83096827 -1.567988 -379.7145 0 1358100 -379.71453 -379.71453 -0.60403426 0.11506237 0.1058915 -2.0330566 -379.71453 0 1358200 -379.71453 -379.71453 -0.87266033 1.2570855 -2.5449739 -1.3300926 -379.71453 0 1358300 -379.71453 -379.71453 0.053859525 0.62909356 0.14261948 -0.61013446 -379.71453 0 1358400 -379.71453 -379.71453 -0.0072071693 -0.0024065017 -0.0084282159 -0.01078679 -379.71453 0 1358500 -379.71453 -379.71453 -0.0044882189 -0.0047816314 -0.0022127459 -0.0064702793 -379.71453 0 1358600 -379.71453 -379.71453 -9.5169923e-06 -1.3861343e-05 -9.8584354e-06 -4.8311985e-06 -379.71453 0 1358700 -379.71453 -379.71453 1.337348e-09 7.6744648e-07 -6.9928929e-07 -6.4145146e-08 -379.71453 0 1358800 -379.71453 -379.71453 -2.2686828e-09 -1.9677038e-09 -2.8329028e-09 -2.0054419e-09 -379.71453 0 1358855 -379.71453 -379.71453 -2.6074273e-09 -1.3914704e-09 -4.1100302e-09 -2.3207813e-09 -379.71453 0 Loop time of 1.55939 on 1 procs for 888 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.713943292 -379.714532622 -379.714532622 Force two-norm initial, final = 0.366733 4.41991e-12 Force max component initial, final = 0.265963 3.59146e-12 Final line search alpha, max atom move = 1 3.59146e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3816 | 1.3816 | 1.3816 | 0.0 | 88.60 Neigh | 0.041401 | 0.041401 | 0.041401 | 0.0 | 2.65 Comm | 0.03501 | 0.03501 | 0.03501 | 0.0 | 2.25 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00089264 | 0.00089264 | 0.00089264 | 0.0 | 0.06 Other | | 0.1003 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5774 ave 5774 max 5774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 1358855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358855 -379.66621 -379.66621 -18.378249 -298.94712 23.956713 219.85566 -379.66621 0 1358900 -379.66646 -379.66646 8.9382244 -3.7770225 22.235124 8.3565716 -379.66646 0 1359000 -379.66646 -379.66646 0.14641147 1.2192849 -1.1508105 0.37075996 -379.66646 0 1359100 -379.66646 -379.66646 1.6450623 2.5364774 2.4096003 -0.010890681 -379.66646 0 1359200 -379.66646 -379.66646 -0.48900159 -0.65419012 0.021629335 -0.834444 -379.66646 0 1359300 -379.66646 -379.66646 0.029193096 0.072093323 0.083254249 -0.067768283 -379.66646 0 1359400 -379.66646 -379.66646 0.0054546601 0.017961707 0.015788694 -0.01738642 -379.66646 0 1359500 -379.66646 -379.66646 0.00071085337 0.003488649 -0.0013994348 4.3345909e-05 -379.66646 0 1359600 -379.66646 -379.66646 0.0031410645 0.0026953901 0.0024747273 0.0042530762 -379.66646 0 1359700 -379.66646 -379.66646 -1.3114568e-08 3.2657985e-07 -9.5203752e-07 5.8611396e-07 -379.66646 0 1359730 -379.66646 -379.66646 -1.8263542e-08 -1.7077586e-08 -1.3127081e-08 -2.458596e-08 -379.66646 0 Loop time of 1.51928 on 1 procs for 875 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.666205233 -379.666463721 -379.666463721 Force two-norm initial, final = 0.328097 1.29404e-10 Force max component initial, final = 0.261238 3.03278e-11 Final line search alpha, max atom move = 1 3.03278e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3647 | 1.3647 | 1.3647 | 0.0 | 89.83 Neigh | 0.021451 | 0.021451 | 0.021451 | 0.0 | 1.41 Comm | 0.033498 | 0.033498 | 0.033498 | 0.0 | 2.20 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.02 Modify | 0.00092626 | 0.00092626 | 0.00092626 | 0.0 | 0.06 Other | | 0.09846 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5774 ave 5774 max 5774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 1359730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359730 -379.63999 -379.63999 15.139482 -147.97807 20.722496 172.67402 -379.63999 0 1359800 -379.64009 -379.64009 0.92403346 4.9952067 1.5904328 -3.8135392 -379.64009 0 1359900 -379.6401 -379.6401 0.82517541 0.83115368 0.83216812 0.81220442 -379.6401 0 1360000 -379.6401 -379.6401 0.19309721 0.13234527 0.36219894 0.084747422 -379.6401 0 1360100 -379.6401 -379.6401 -0.002119975 -0.018236206 0.0069253221 0.0049509588 -379.6401 0 1360200 -379.6401 -379.6401 -2.7832929e-05 -5.2284592e-05 7.6546425e-06 -3.8868836e-05 -379.6401 0 1360224 -379.6401 -379.6401 -1.1856669e-07 -3.0539525e-06 3.4575404e-06 -7.5928793e-07 -379.6401 0 Loop time of 0.865445 on 1 procs for 494 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.639989622 -379.640095996 -379.640095996 Force two-norm initial, final = 0.201046 5.44008e-09 Force max component initial, final = 0.150896 3.02151e-09 Final line search alpha, max atom move = 1 3.02151e-09 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76428 | 0.76428 | 0.76428 | 0.0 | 88.31 Neigh | 0.0263 | 0.0263 | 0.0263 | 0.0 | 3.04 Comm | 0.019496 | 0.019496 | 0.019496 | 0.0 | 2.25 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.01 Modify | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.06 Other | | 0.05475 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5790 ave 5790 max 5790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 1360224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360224 -379.63788 -379.63788 60.81534 49.300768 9.7755728 123.36968 -379.63788 0 1360300 -379.63791 -379.63791 1.1189124 3.3319522 -0.22198227 0.24676714 -379.63791 0 1360400 -379.63791 -379.63791 0.73191678 1.2498806 1.0870327 -0.14116298 -379.63791 0 1360500 -379.63791 -379.63791 0.66580532 0.41968696 0.38137022 1.1963588 -379.63791 0 1360600 -379.63791 -379.63791 -0.51845338 0.13214305 -1.7001828 0.012679585 -379.63791 0 1360700 -379.63791 -379.63791 -0.030190224 -0.032481159 -0.042477958 -0.015611557 -379.63791 0 1360800 -379.63791 -379.63791 0.0009813866 0.001358748 0.0019340543 -0.00034864248 -379.63791 0 Loop time of 1.01869 on 1 procs for 576 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 = -379.637878824 -379.637911055 -379.637911055 Force two-norm initial, final = 0.11711 2.39613e-06 Force max component initial, final = 0.107814 1.69031e-06 Final line search alpha, max atom move = 1 1.69031e-06 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92277 | 0.92277 | 0.92277 | 0.0 | 90.58 Neigh | 0.0063157 | 0.0063157 | 0.0063157 | 0.0 | 0.62 Comm | 0.021863 | 0.021863 | 0.021863 | 0.0 | 2.15 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.06 Other | | 0.06702 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5782 ave 5782 max 5782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 1360800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360800 -379.6603 -379.6603 86.065583 212.3445 5.1759321 40.676315 -379.6603 0 1360900 -379.66035 -379.66035 -0.87972503 -0.85957194 -0.050333138 -1.72927 -379.66035 0 1361000 -379.66035 -379.66035 -0.89547868 -0.93018495 -2.1544493 0.39819826 -379.66035 0 1361100 -379.66035 -379.66035 -0.59672347 -1.2227395 -0.00030824549 -0.5671227 -379.66035 0 1361200 -379.66035 -379.66035 -0.064968601 -0.066296771 -0.01241425 -0.11619478 -379.66035 0 1361300 -379.66035 -379.66035 0.0026835556 -0.0010347658 0.019022694 -0.0099372613 -379.66035 0 1361400 -379.66035 -379.66035 -0.0011749576 -0.00091565242 -0.0015928273 -0.0010163931 -379.66035 0 1361500 -379.66035 -379.66035 0.00015755375 0.00029732814 9.5410316e-05 7.992279e-05 -379.66035 0 1361554 -379.66035 -379.66035 5.4894967e-07 3.7520962e-07 7.3338054e-07 5.3825885e-07 -379.66035 0 Loop time of 1.31128 on 1 procs for 754 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.660302348 -379.660352935 -379.660352935 Force two-norm initial, final = 0.190831 1.09725e-09 Force max component initial, final = 0.185579 6.40997e-10 Final line search alpha, max atom move = 1 6.40997e-10 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1898 | 1.1898 | 1.1898 | 0.0 | 90.74 Neigh | 0.0057602 | 0.0057602 | 0.0057602 | 0.0 | 0.44 Comm | 0.02821 | 0.02821 | 0.02821 | 0.0 | 2.15 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.06 Other | | 0.0865 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 1361554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361554 -379.7063 -379.7063 44.282563 230.60831 9.1293411 -106.88997 -379.7063 0 1361600 -379.70662 -379.70662 -14.894362 -6.0012503 -14.102086 -24.579748 -379.70662 0 1361700 -379.70663 -379.70663 -4.8395552 -7.3038393 -6.8176395 -0.39718669 -379.70663 0 1361800 -379.70663 -379.70663 -1.3054171 -1.3219872 -2.2482171 -0.34604706 -379.70663 0 1361900 -379.70663 -379.70663 -0.53184762 -0.3283912 -0.35910704 -0.90804462 -379.70663 0 1362000 -379.70663 -379.70663 0.005647287 0.39038734 -0.053233918 -0.32021156 -379.70663 0 1362100 -379.70663 -379.70663 0.208004 0.84882675 0.11265294 -0.3374677 -379.70663 0 1362200 -379.70663 -379.70663 0.06443457 0.10340023 0.36469416 -0.27479068 -379.70663 0 1362300 -379.70663 -379.70663 -0.079928821 -0.11575249 0.34717743 -0.47121141 -379.70663 0 1362400 -379.70663 -379.70663 -0.004955795 -0.0067870373 -0.00075449853 -0.007325849 -379.70663 0 1362500 -379.70663 -379.70663 -0.00071954679 -0.00078097319 -0.00058082533 -0.00079684186 -379.70663 0 1362554 -379.70663 -379.70663 -4.7386466e-05 -0.0006776828 0.00034759253 0.00018793087 -379.70663 0 Loop time of 1.72935 on 1 procs for 1000 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.706304052 -379.706629189 -379.706629189 Force two-norm initial, final = 0.22978 9.28154e-07 Force max component initial, final = 0.201549 5.922e-07 Final line search alpha, max atom move = 1 5.922e-07 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.558 | 1.558 | 1.558 | 0.0 | 90.09 Neigh | 0.01833 | 0.01833 | 0.01833 | 0.0 | 1.06 Comm | 0.037894 | 0.037894 | 0.037894 | 0.0 | 2.19 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.01 Modify | 0.0010929 | 0.0010929 | 0.0010929 | 0.0 | 0.06 Other | | 0.1138 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 25 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 : 1362554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362554 -379.77618 -379.77618 -61.751814 105.05184 14.99789 -305.30517 -379.77618 0 1362600 -379.77721 -379.77721 74.613174 107.29371 10.965203 105.5806 -379.77721 0 1362700 -379.77729 -379.77729 -1.2061018 -1.5133628 -2.7760515 0.67110873 -379.77729 0 1362800 -379.77729 -379.77729 0.24792131 -0.27868808 0.40541738 0.61703462 -379.77729 0 1362900 -379.77729 -379.77729 0.24343293 0.49311687 0.095979305 0.14120263 -379.77729 0 1363000 -379.77729 -379.77729 0.0073794088 -0.062710845 -0.014732671 0.099581742 -379.77729 0 1363100 -379.77729 -379.77729 -0.00021800507 -0.00012949963 0.0010079166 -0.0015324322 -379.77729 0 1363200 -379.77729 -379.77729 -2.1452447e-07 2.1664482e-05 -2.4544364e-05 2.2363081e-06 -379.77729 0 1363300 -379.77729 -379.77729 3.5904676e-09 2.9608968e-08 -4.7836887e-08 2.8999322e-08 -379.77729 0 1363357 -379.77729 -379.77729 2.1590505e-09 3.2909469e-09 2.7667453e-09 4.1945931e-10 -379.77729 0 Loop time of 1.3931 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 = -379.776184937 -379.777291773 -379.777291773 Force two-norm initial, final = 0.29958 4.9457e-12 Force max component initial, final = 0.266823 2.87551e-12 Final line search alpha, max atom move = 1 2.87551e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2277 | 1.2277 | 1.2277 | 0.0 | 88.13 Neigh | 0.043329 | 0.043329 | 0.043329 | 0.0 | 3.11 Comm | 0.031768 | 0.031768 | 0.031768 | 0.0 | 2.28 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.01 Modify | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 0.06 Other | | 0.08929 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5774 ave 5774 max 5774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1363357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363357 -379.86912 -379.86912 -79.431322 163.17857 18.991459 -420.46399 -379.86912 0 1363400 -379.87068 -379.87068 19.777232 30.51437 12.617955 16.199371 -379.87068 0 1363500 -379.87075 -379.87075 -1.5515045 -0.022976974 -0.67491266 -3.9566238 -379.87075 0 1363600 -379.87075 -379.87075 -1.5153761 -2.4536126 -1.8090477 -0.28346798 -379.87075 0 1363700 -379.87075 -379.87075 -0.44530042 -0.27590608 0.19728019 -1.2572754 -379.87075 0 1363800 -379.87075 -379.87075 -0.0013438387 -0.04182215 0.015785023 0.02200561 -379.87075 0 1363900 -379.87075 -379.87075 -0.00014450315 -0.00023272083 -0.00010175541 -9.9033205e-05 -379.87075 0 1364000 -379.87075 -379.87075 -3.4571283e-05 -4.0741217e-05 -4.9228314e-05 -1.3744319e-05 -379.87075 0 1364012 -379.87075 -379.87075 -8.9835024e-07 3.0735732e-06 8.6864468e-06 -1.4455071e-05 -379.87075 0 Loop time of 1.14205 on 1 procs for 655 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.869119579 -379.87074945 -379.87074945 Force two-norm initial, final = 0.412564 2.91468e-08 Force max component initial, final = 0.3674 1.26322e-08 Final line search alpha, max atom move = 1 1.26322e-08 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0112 | 1.0112 | 1.0112 | 0.0 | 88.54 Neigh | 0.030704 | 0.030704 | 0.030704 | 0.0 | 2.69 Comm | 0.025743 | 0.025743 | 0.025743 | 0.0 | 2.25 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00073075 | 0.00073075 | 0.00073075 | 0.0 | 0.06 Other | | 0.07356 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 1364012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364012 -379.97713 -379.97713 -15.439672 369.15468 5.2609008 -420.7346 -379.97713 0 1364100 -379.97853 -379.97853 -0.15998937 3.4515351 -0.56870263 -3.3628006 -379.97853 0 1364200 -379.97855 -379.97855 -1.7599002 0.27886115 6.0825712 -11.641133 -379.97855 0 1364300 -379.97856 -379.97856 0.086890112 -1.3918395 0.50372171 1.1487881 -379.97856 0 1364400 -379.97856 -379.97856 -0.051729633 0.42651249 -0.58949863 0.0077972441 -379.97856 0 1364500 -379.97856 -379.97856 -0.020300145 -0.031142955 -0.02242039 -0.0073370918 -379.97856 0 1364552 -379.97856 -379.97856 -0.010862873 -0.011332992 -0.012897048 -0.0083585778 -379.97856 0 Loop time of 1.0403 on 1 procs for 540 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.97712834 -379.978559378 -379.978559378 Force two-norm initial, final = 0.502682 1.69316e-05 Force max component initial, final = 0.367562 1.12665e-05 Final line search alpha, max atom move = 1 1.12665e-05 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84969 | 0.84969 | 0.84969 | 0.0 | 81.68 Neigh | 0.099689 | 0.099689 | 0.099689 | 0.0 | 9.58 Comm | 0.026696 | 0.026696 | 0.026696 | 0.0 | 2.57 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.01 Modify | 0.00057435 | 0.00057435 | 0.00057435 | 0.0 | 0.06 Other | | 0.06351 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 Neighbor list builds = 138 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1364552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364552 -380.08737 -380.08737 37.180305 507.85403 -46.049465 -350.26365 -380.08737 0 1364600 -380.08827 -380.08827 -38.681376 -26.715434 -34.558894 -54.7698 -380.08827 0 1364700 -380.0883 -380.0883 5.4393766 4.7552751 5.5473002 6.0155544 -380.0883 0 1364800 -380.08831 -380.08831 0.40034613 0.24114308 0.22044105 0.73945426 -380.08831 0 1364900 -380.08831 -380.08831 0.096685341 0.17954504 0.078217752 0.032293232 -380.08831 0 1365000 -380.08831 -380.08831 0.00079348016 -0.0015038401 0.0023244691 0.0015598115 -380.08831 0 1365100 -380.08831 -380.08831 2.093972e-05 7.9882118e-06 5.7807934e-05 -2.9769846e-06 -380.08831 0 1365200 -380.08831 -380.08831 7.751379e-08 2.6073711e-09 3.5387494e-07 -1.2394094e-07 -380.08831 0 1365297 -380.08831 -380.08831 4.7471206e-10 1.1574986e-10 8.435368e-11 1.2240327e-09 -380.08831 0 Loop time of 1.26609 on 1 procs for 745 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.087368982 -380.088305274 -380.088305274 Force two-norm initial, final = 0.548886 1.82714e-12 Force max component initial, final = 0.443621 1.06945e-12 Final line search alpha, max atom move = 1 1.06945e-12 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1131 | 1.1131 | 1.1131 | 0.0 | 87.92 Neigh | 0.042072 | 0.042072 | 0.042072 | 0.0 | 3.32 Comm | 0.02912 | 0.02912 | 0.02912 | 0.0 | 2.30 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.01 Modify | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 0.06 Other | | 0.08085 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 Neighbor list builds = 60 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1365297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365297 -380.18822 -380.18822 40.893098 468.24606 -110.40772 -235.15905 -380.18822 0 1365300 -380.18832 -380.18832 -9.8232472 -0.64611244 59.847429 -88.671058 -380.18832 0 1365400 -380.18866 -380.18866 -10.023865 -10.012895 -7.3561544 -12.702547 -380.18866 0 1365500 -380.18866 -380.18866 0.43485317 -0.059730752 -0.27413063 1.6384209 -380.18866 0 1365600 -380.18866 -380.18866 -0.54704718 -0.70670266 -0.41470036 -0.5197385 -380.18866 0 1365700 -380.18866 -380.18866 -0.011105855 0.18210294 -0.027133489 -0.18828701 -380.18866 0 1365800 -380.18866 -380.18866 -0.0066076611 -0.027865705 0.11311051 -0.10506779 -380.18866 0 1365900 -380.18866 -380.18866 0.011588408 0.0066884658 -0.0015392189 0.029615978 -380.18866 0 1366000 -380.18866 -380.18866 0.0092542504 0.024351232 0.015137152 -0.011725632 -380.18866 0 1366100 -380.18866 -380.18866 0.00043786471 0.00038418433 0.0006293899 0.0003000199 -380.18866 0 1366200 -380.18866 -380.18866 3.462865e-06 -5.6733891e-06 2.7250165e-05 -1.1188181e-05 -380.18866 0 1366300 -380.18866 -380.18866 -3.429563e-09 -1.0005723e-08 1.1932344e-08 -1.221531e-08 -380.18866 0 1366400 -380.18866 -380.18866 1.9325975e-09 -4.3038312e-09 -6.1336213e-09 1.6235245e-08 -380.18866 0 1366404 -380.18866 -380.18866 -6.3766115e-10 -7.3758947e-10 -1.8663025e-09 6.9090848e-10 -380.18866 0 Loop time of 1.84143 on 1 procs for 1107 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.188219229 -380.1886586 -380.1886586 Force two-norm initial, final = 0.472264 3.06684e-12 Force max component initial, final = 0.40901 1.63048e-12 Final line search alpha, max atom move = 1 1.63048e-12 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.649 | 1.649 | 1.649 | 0.0 | 89.55 Neigh | 0.029253 | 0.029253 | 0.029253 | 0.0 | 1.59 Comm | 0.041396 | 0.041396 | 0.041396 | 0.0 | 2.25 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.01 Modify | 0.0011196 | 0.0011196 | 0.0011196 | 0.0 | 0.06 Other | | 0.1205 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5758 ave 5758 max 5758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 Neighbor list builds = 42 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1366404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366404 -380.27223 -380.27223 48.101022 391.0199 -130.59928 -116.11755 -380.27223 0 1366500 -380.27237 -380.27237 0.077592458 3.8395516 -0.57658263 -3.0301916 -380.27237 0 1366600 -380.27237 -380.27237 0.037566707 0.0010809364 0.0017097138 0.10990947 -380.27237 0 1366700 -380.27237 -380.27237 -0.014346162 -0.048829219 -0.022627739 0.028418471 -380.27237 0 1366800 -380.27237 -380.27237 -8.2362911e-05 0.00067087896 -0.000555816 -0.00036215169 -380.27237 0 1366900 -380.27237 -380.27237 -2.8673598e-07 1.0307284e-06 2.078229e-07 -2.0987593e-06 -380.27237 0 1366974 -380.27237 -380.27237 -2.4047499e-07 -7.7717567e-08 2.6761909e-07 -9.113265e-07 -380.27237 0 Loop time of 0.956866 on 1 procs for 570 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.272226497 -380.272369355 -380.272369355 Force two-norm initial, final = 0.375447 8.36021e-10 Force max component initial, final = 0.341553 7.96126e-10 Final line search alpha, max atom move = 1 7.96126e-10 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84916 | 0.84916 | 0.84916 | 0.0 | 88.74 Neigh | 0.023706 | 0.023706 | 0.023706 | 0.0 | 2.48 Comm | 0.021653 | 0.021653 | 0.021653 | 0.0 | 2.26 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.01 Modify | 0.0006094 | 0.0006094 | 0.0006094 | 0.0 | 0.06 Other | | 0.06163 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 Neighbor list builds = 34 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1366974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366974 -380.33626 -380.33626 49.545349 327.72925 -104.92205 -74.171147 -380.33626 0 1367000 -380.33632 -380.33632 -0.42756005 -0.21437522 0.77952269 -1.8478276 -380.33632 0 1367100 -380.33632 -380.33632 3.2441226 3.2475516 3.9222348 2.5625815 -380.33632 0 1367200 -380.33632 -380.33632 -0.3275373 -0.6126221 -0.53887733 0.16888754 -380.33632 0 1367300 -380.33632 -380.33632 -0.63185003 -0.64004084 -0.49606214 -0.75944712 -380.33632 0 1367400 -380.33632 -380.33632 0.018960884 0.058833632 -0.043158849 0.041207867 -380.33632 0 1367500 -380.33632 -380.33632 0.00028490873 -0.00093053506 0.0013888352 0.00039642603 -380.33632 0 1367600 -380.33632 -380.33632 4.4038408e-07 9.6366114e-07 2.8038396e-06 -2.4463485e-06 -380.33632 0 1367700 -380.33632 -380.33632 -1.7674966e-10 2.0602788e-08 3.1075127e-08 -5.2208164e-08 -380.33632 0 1367748 -380.33632 -380.33632 2.586552e-09 1.0967257e-08 -2.7503625e-09 -4.5723893e-10 -380.33632 0 Loop time of 1.29173 on 1 procs for 774 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.336256209 -380.336317924 -380.336317924 Force two-norm initial, final = 0.307762 1.08239e-11 Force max component initial, final = 0.286275 9.5781e-12 Final line search alpha, max atom move = 1 9.5781e-12 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1707 | 1.1707 | 1.1707 | 0.0 | 90.63 Neigh | 0.0057619 | 0.0057619 | 0.0057619 | 0.0 | 0.45 Comm | 0.028562 | 0.028562 | 0.028562 | 0.0 | 2.21 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.06 Other | | 0.08578 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 1367748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367748 -380.38059 -380.38059 29.255426 238.18084 -59.28492 -91.129638 -380.38059 0 1367800 -380.38064 -380.38064 4.2298173 7.3204348 4.9951777 0.37383949 -380.38064 0 1367900 -380.38064 -380.38064 -0.27854744 -1.3789364 -1.3341658 1.8774599 -380.38064 0 1368000 -380.38064 -380.38064 -0.0013457449 0.75862846 -0.83320019 0.070534498 -380.38064 0 1368100 -380.38064 -380.38064 -0.0363052 0.059473243 0.29630523 -0.46469408 -380.38064 0 1368200 -380.38064 -380.38064 0.058114755 0.05027771 0.032882779 0.091183774 -380.38064 0 1368247 -380.38064 -380.38064 -0.00268497 -0.0013480543 -0.0031398873 -0.0035669684 -380.38064 0 Loop time of 0.832682 on 1 procs for 499 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.380593708 -380.380639324 -380.380639324 Force two-norm initial, final = 0.228941 4.45768e-06 Force max component initial, final = 0.208059 3.11613e-06 Final line search alpha, max atom move = 1 3.11613e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7492 | 0.7492 | 0.7492 | 0.0 | 89.97 Neigh | 0.0091312 | 0.0091312 | 0.0091312 | 0.0 | 1.10 Comm | 0.018576 | 0.018576 | 0.018576 | 0.0 | 2.23 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.06 Other | | 0.0551 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 1368247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368247 -380.4063 -380.4063 4.2611841 118.65523 -5.8502506 -100.02142 -380.4063 0 1368300 -380.40633 -380.40633 0.62015088 1.3660915 1.2217697 -0.72740853 -380.40633 0 1368400 -380.40633 -380.40633 0.11808273 0.41146645 -0.59643424 0.53921598 -380.40633 0 1368500 -380.40633 -380.40633 -0.25131869 -0.054985829 -0.38012228 -0.31884797 -380.40633 0 1368600 -380.40633 -380.40633 0.0011742442 -0.030778174 0.018088345 0.016212562 -380.40633 0 1368700 -380.40633 -380.40633 0.00015701637 -0.0047577344 0.0023258979 0.0029028856 -380.40633 0 1368800 -380.40633 -380.40633 -3.6300609e-07 -9.1317372e-06 -5.4685196e-06 1.3511239e-05 -380.40633 0 1368900 -380.40633 -380.40633 -5.1661157e-06 2.3993007e-08 -5.494978e-05 3.942744e-05 -380.40633 0 1369000 -380.40633 -380.40633 -1.6847527e-07 -1.4645922e-07 -1.5735788e-07 -2.0160871e-07 -380.40633 0 1369100 -380.40633 -380.40633 1.7749759e-08 1.2011785e-08 3.3662636e-08 7.5748553e-09 -380.40633 0 1369140 -380.40633 -380.40633 5.2542205e-09 4.8319705e-09 -2.5464813e-11 1.0956156e-08 -380.40633 0 Loop time of 1.49041 on 1 procs for 893 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.406297442 -380.406332158 -380.406332158 Force two-norm initial, final = 0.136114 1.1067e-11 Force max component initial, final = 0.10365 9.57128e-12 Final line search alpha, max atom move = 1 9.57128e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3386 | 1.3386 | 1.3386 | 0.0 | 89.81 Neigh | 0.017797 | 0.017797 | 0.017797 | 0.0 | 1.19 Comm | 0.033594 | 0.033594 | 0.033594 | 0.0 | 2.25 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.01 Modify | 0.0015361 | 0.0015361 | 0.0015361 | 0.0 | 0.10 Other | | 0.09873 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5758 ave 5758 max 5758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 1369140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369140 -380.41376 -380.41376 -4.5348229 -0.84768786 53.388144 -66.144925 -380.41376 0 1369200 -380.41378 -380.41378 1.7254843 1.8277521 3.0436016 0.30509923 -380.41378 0 1369300 -380.41378 -380.41378 0.64927657 0.78583787 0.13181932 1.0301725 -380.41378 0 1369400 -380.41378 -380.41378 0.032388502 0.027511481 0.037153186 0.03250084 -380.41378 0 1369500 -380.41378 -380.41378 -2.7825695e-05 -2.4235962e-05 -0.00020813452 0.00014889339 -380.41378 0 1369600 -380.41378 -380.41378 0.0002386001 0.00025256847 0.00023218312 0.00023104871 -380.41378 0 1369700 -380.41378 -380.41378 3.6062467e-09 9.3951304e-07 -8.8685761e-07 -4.1836682e-08 -380.41378 0 1369800 -380.41378 -380.41378 -1.2362111e-07 -2.0018915e-07 -1.0041577e-07 -7.0258414e-08 -380.41378 0 1369824 -380.41378 -380.41378 1.5493494e-09 -4.5963617e-10 2.6221287e-09 2.4855556e-09 -380.41378 0 Loop time of 1.13025 on 1 procs for 684 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 = -380.413762396 -380.413779031 -380.413779031 Force two-norm initial, final = 0.0747388 4.26371e-12 Force max component initial, final = 0.0577798 2.29041e-12 Final line search alpha, max atom move = 1 2.29041e-12 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0263 | 1.0263 | 1.0263 | 0.0 | 90.80 Neigh | 0.0036249 | 0.0036249 | 0.0036249 | 0.0 | 0.32 Comm | 0.024801 | 0.024801 | 0.024801 | 0.0 | 2.19 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.06 Other | | 0.07468 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5758 ave 5758 max 5758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1369824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369824 -380.40274 -380.40274 -3.6357144 -116.27512 111.67577 -6.3077955 -380.40274 0 1369900 -380.40275 -380.40275 -0.12212536 -0.11759022 -0.29011157 0.041325715 -380.40275 0 1370000 -380.40275 -380.40275 -0.071245525 -0.15981928 -0.033995542 -0.019921752 -380.40275 0 1370100 -380.40275 -380.40275 -0.055231342 -0.091090178 -0.017002096 -0.05760175 -380.40275 0 1370200 -380.40275 -380.40275 4.658391e-05 0.00033666879 -0.00041013726 0.0002132202 -380.40275 0 1370217 -380.40275 -380.40275 -3.8201927e-05 -0.00039004008 -0.00012704654 0.00040248083 -380.40275 0 Loop time of 0.665284 on 1 procs for 393 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.402736031 -380.40274905 -380.40274905 Force two-norm initial, final = 0.14101 5.5682e-07 Force max component initial, final = 0.101569 3.51576e-07 Final line search alpha, max atom move = 1 3.51576e-07 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60199 | 0.60199 | 0.60199 | 0.0 | 90.49 Neigh | 0.0040762 | 0.0040762 | 0.0040762 | 0.0 | 0.61 Comm | 0.014584 | 0.014584 | 0.014584 | 0.0 | 2.19 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.00042939 | 0.00042939 | 0.00042939 | 0.0 | 0.06 Other | | 0.04412 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35962 ave 35962 max 35962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35962 Ave neighs/atom = 310.017 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 : 1370217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370217 -380.37239 -380.37239 7.4476861 -206.43148 159.81849 68.956046 -380.37239 0 1370300 -380.37242 -380.37242 1.8855911 -2.7637493 2.6465338 5.7739888 -380.37242 0 1370400 -380.37243 -380.37243 0.18491439 0.56366795 0.85820177 -0.86712656 -380.37243 0 1370500 -380.37243 -380.37243 0.042589503 0.038245006 0.051209952 0.038313552 -380.37243 0 1370600 -380.37243 -380.37243 -0.007673648 -0.0086836402 -0.0056646592 -0.0086726447 -380.37243 0 1370700 -380.37243 -380.37243 -1.5328334e-05 -1.6663327e-05 -1.5820756e-05 -1.3500919e-05 -380.37243 0 1370800 -380.37243 -380.37243 -3.4310165e-09 -1.8774048e-08 -4.384802e-08 5.2329018e-08 -380.37243 0 1370900 -380.37243 -380.37243 -1.5483063e-08 -2.4156138e-08 -2.9806042e-09 -1.9312446e-08 -380.37243 0 1370939 -380.37243 -380.37243 -2.4005266e-09 -1.5055337e-09 -1.7738342e-09 -3.922212e-09 -380.37243 0 Loop time of 1.25963 on 1 procs for 722 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.372386212 -380.372425163 -380.372425163 Force two-norm initial, final = 0.236023 4.74959e-12 Force max component initial, final = 0.180322 3.42602e-12 Final line search alpha, max atom move = 1 3.42602e-12 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1366 | 1.1366 | 1.1366 | 0.0 | 90.24 Neigh | 0.008229 | 0.008229 | 0.008229 | 0.0 | 0.65 Comm | 0.027996 | 0.027996 | 0.027996 | 0.0 | 2.22 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.06 Other | | 0.08582 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 1370939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370939 -380.32155 -380.32155 29.387591 -259.18661 189.64918 157.70021 -380.32155 0 1371000 -380.32165 -380.32165 3.4287279 2.5187794 0.17483939 7.5925648 -380.32165 0 1371100 -380.32165 -380.32165 -0.92703866 -1.3818722 0.15424758 -1.5534913 -380.32165 0 1371200 -380.32165 -380.32165 0.16189521 -0.53534816 0.40128678 0.61974703 -380.32165 0 1371300 -380.32165 -380.32165 -1.9018072 -1.584797 -2.2693168 -1.8513079 -380.32165 0 1371400 -380.32165 -380.32165 -0.0044061552 0.0068497255 -0.023355039 0.0032868481 -380.32165 0 1371500 -380.32165 -380.32165 -5.8975254e-05 -0.0002242136 -0.00040544207 0.00045272991 -380.32165 0 1371600 -380.32165 -380.32165 -3.7351152e-05 -0.00028185001 0.00018521976 -1.5423209e-05 -380.32165 0 1371700 -380.32165 -380.32165 1.7775553e-06 2.7698067e-06 3.1053134e-06 -5.4245425e-07 -380.32165 0 1371738 -380.32165 -380.32165 2.6467131e-08 -1.0283765e-07 2.8577299e-08 1.5366175e-07 -380.32165 0 Loop time of 1.34951 on 1 procs for 799 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.321549045 -380.321651979 -380.321651979 Force two-norm initial, final = 0.313245 1.66619e-10 Force max component initial, final = 0.226406 1.34219e-10 Final line search alpha, max atom move = 1 1.34219e-10 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2121 | 1.2121 | 1.2121 | 0.0 | 89.82 Neigh | 0.018078 | 0.018078 | 0.018078 | 0.0 | 1.34 Comm | 0.030117 | 0.030117 | 0.030117 | 0.0 | 2.23 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 0.06 Other | | 0.08822 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 1371738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371738 -380.25028 -380.25028 41.681036 -316.5007 182.12414 259.41967 -380.25028 0 1371800 -380.25052 -380.25052 -8.416572 -16.569196 -22.821499 14.140979 -380.25052 0 1371900 -380.25053 -380.25053 2.4775871 4.7639497 1.098893 1.5699186 -380.25053 0 1372000 -380.25053 -380.25053 0.63625124 0.24219533 0.86811611 0.79844229 -380.25053 0 1372100 -380.25053 -380.25053 0.36463166 0.44393072 0.28496091 0.36500334 -380.25053 0 1372200 -380.25053 -380.25053 0.0033057315 0.030179502 -0.028420266 0.0081579586 -380.25053 0 1372300 -380.25053 -380.25053 2.9645054e-05 -2.582852e-05 -0.00010804138 0.00022280506 -380.25053 0 1372400 -380.25053 -380.25053 1.0910777e-05 -4.274763e-05 8.5313878e-05 -9.8339178e-06 -380.25053 0 1372411 -380.25053 -380.25053 -6.8556381e-06 -1.2871329e-05 -1.2072172e-05 4.3765874e-06 -380.25053 0 Loop time of 1.20529 on 1 procs for 673 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.250278037 -380.250533237 -380.250533237 Force two-norm initial, final = 0.393634 5.85516e-08 Force max component initial, final = 0.276478 1.43349e-08 Final line search alpha, max atom move = 1 1.43349e-08 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0515 | 1.0515 | 1.0515 | 0.0 | 87.24 Neigh | 0.04694 | 0.04694 | 0.04694 | 0.0 | 3.89 Comm | 0.028024 | 0.028024 | 0.028024 | 0.0 | 2.33 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.06 Other | | 0.07795 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 1372411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372411 -380.31758 -380.31758 -73.167172 -53.243455 250.49268 -416.75074 -380.31758 0 1372500 -380.31823 -380.31823 3.3434937 -16.476046 -3.6715755 30.178102 -380.31823 0 1372600 -380.31824 -380.31824 0.12704308 -0.28251478 0.48974961 0.1738944 -380.31824 0 1372700 -380.31824 -380.31824 -0.015742215 0.12771382 -0.099381381 -0.075559084 -380.31824 0 1372800 -380.31824 -380.31824 -1.8139055e-05 -0.00081256223 -0.0020179684 0.0027761134 -380.31824 0 1372859 -380.31824 -380.31824 0.0051648241 -0.0075710438 0.010698192 0.012367324 -380.31824 0 Loop time of 0.793306 on 1 procs for 448 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.317583487 -380.318236498 -380.318236498 Force two-norm initial, final = 0.43469 1.57821e-05 Force max component initial, final = 0.364062 1.08055e-05 Final line search alpha, max atom move = 1 1.08055e-05 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67798 | 0.67798 | 0.67798 | 0.0 | 85.46 Neigh | 0.044366 | 0.044366 | 0.044366 | 0.0 | 5.59 Comm | 0.019436 | 0.019436 | 0.019436 | 0.0 | 2.45 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.06 Other | | 0.05098 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35990 ave 35990 max 35990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35990 Ave neighs/atom = 310.259 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 : 1372859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372859 -380.23875 -380.23875 -4.298807 -430.91199 108.88738 309.12818 -380.23875 0 1372900 -380.23909 -380.23909 -9.5552237 -3.0674711 -10.048681 -15.549518 -380.23909 0 1373000 -380.23911 -380.23911 1.5040278 2.3238655 3.4446213 -1.2564032 -380.23911 0 1373100 -380.23911 -380.23911 -0.17056463 0.24852056 -1.0474916 0.28727717 -380.23911 0 1373200 -380.23911 -380.23911 -0.20473112 -0.13296017 -0.010592512 -0.47064067 -380.23911 0 1373300 -380.23911 -380.23911 0.00099616373 -0.020687099 0.00054926806 0.023126322 -380.23911 0 1373400 -380.23911 -380.23911 -0.00061151189 -0.00010475262 0.0030170412 -0.0047468243 -380.23911 0 1373500 -380.23911 -380.23911 9.7948661e-06 2.4894445e-07 -2.5306395e-05 5.4442049e-05 -380.23911 0 1373600 -380.23911 -380.23911 6.6601512e-08 6.7307804e-06 -3.2721446e-07 -6.2037614e-06 -380.23911 0 1373700 -380.23911 -380.23911 -4.7096868e-09 2.1856919e-08 -1.1761815e-08 -2.4224164e-08 -380.23911 0 1373745 -380.23911 -380.23911 -7.0992277e-09 -7.1588408e-09 -6.2262125e-09 -7.9126299e-09 -380.23911 0 Loop time of 1.50826 on 1 procs for 886 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.238753145 -380.23910934 -380.23910934 Force two-norm initial, final = 0.475662 1.10201e-11 Force max component initial, final = 0.376412 6.91066e-12 Final line search alpha, max atom move = 1 6.91066e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3386 | 1.3386 | 1.3386 | 0.0 | 88.75 Neigh | 0.034317 | 0.034317 | 0.034317 | 0.0 | 2.28 Comm | 0.034549 | 0.034549 | 0.034549 | 0.0 | 2.29 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00088573 | 0.00088573 | 0.00088573 | 0.0 | 0.06 Other | | 0.09968 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35986 ave 35986 max 35986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35986 Ave neighs/atom = 310.224 Neighbor list builds = 48 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1373745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373745 -380.14782 -380.14782 -16.963782 -482.6206 23.883762 407.8455 -380.14782 0 1373800 -380.1485 -380.1485 -9.1680079 -10.928245 5.0722067 -21.647986 -380.1485 0 1373900 -380.14853 -380.14853 3.236828 3.5413852 -0.23733819 6.4064371 -380.14853 0 1374000 -380.14853 -380.14853 -1.2408919 -2.1273673 -1.3066319 -0.28867648 -380.14853 0 1374100 -380.14853 -380.14853 0.11205446 0.16658841 0.080205535 0.089369446 -380.14853 0 1374200 -380.14853 -380.14853 0.31291379 0.31348022 0.35773668 0.26752446 -380.14853 0 1374300 -380.14853 -380.14853 0.078291988 0.12478499 -0.052258017 0.162349 -380.14853 0 1374400 -380.14853 -380.14853 0.0081636838 0.061665478 -0.037247336 7.2909004e-05 -380.14853 0 1374500 -380.14853 -380.14853 0.00016790903 -0.0019658672 -0.0020168444 0.0044864387 -380.14853 0 1374600 -380.14853 -380.14853 4.9127868e-07 1.1396506e-06 3.0495678e-07 2.9228651e-08 -380.14853 0 1374700 -380.14853 -380.14853 6.1705353e-07 7.9300794e-07 3.5675761e-07 7.0139504e-07 -380.14853 0 1374800 -380.14853 -380.14853 4.6881101e-08 -1.6227746e-08 4.5891908e-08 1.1097914e-07 -380.14853 0 1374856 -380.14853 -380.14853 2.2205135e-09 -5.8709834e-09 -3.3470297e-09 1.5879554e-08 -380.14853 0 Loop time of 1.88013 on 1 procs for 1111 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.1478236 -380.14853308 -380.14853308 Force two-norm initial, final = 0.558316 1.51661e-11 Force max component initial, final = 0.421581 1.38679e-11 Final line search alpha, max atom move = 1 1.38679e-11 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6689 | 1.6689 | 1.6689 | 0.0 | 88.77 Neigh | 0.042528 | 0.042528 | 0.042528 | 0.0 | 2.26 Comm | 0.043276 | 0.043276 | 0.043276 | 0.0 | 2.30 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.0011528 | 0.0011528 | 0.0011528 | 0.0 | 0.06 Other | | 0.124 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35962 ave 35962 max 35962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35962 Ave neighs/atom = 310.017 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 : 1374856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374856 -380.05412 -380.05412 32.83392 -367.62221 1.599004 464.52497 -380.05412 0 1374900 -380.05511 -380.05511 -19.625728 -22.987214 -10.216877 -25.673093 -380.05511 0 1375000 -380.05515 -380.05515 0.79335524 5.0859413 -1.5653003 -1.1405753 -380.05515 0 1375100 -380.05515 -380.05515 0.56335086 0.71681571 2.4527493 -1.4795125 -380.05515 0 1375200 -380.05515 -380.05515 1.0691916 0.88763114 0.23823857 2.081705 -380.05515 0 1375300 -380.05515 -380.05515 0.046840876 0.056000966 0.0196185 0.064903162 -380.05515 0 1375400 -380.05515 -380.05515 -0.0053890819 -0.0058935942 -0.02907698 0.018803328 -380.05515 0 1375500 -380.05515 -380.05515 0.00095352855 -0.001939661 0.0014055604 0.0033946863 -380.05515 0 1375600 -380.05515 -380.05515 -2.40221e-05 -2.4385531e-05 -2.3242902e-05 -2.4437868e-05 -380.05515 0 1375700 -380.05515 -380.05515 1.4366745e-08 7.6618739e-09 1.37377e-08 2.170066e-08 -380.05515 0 1375707 -380.05515 -380.05515 -4.761184e-10 -4.0593884e-09 3.2525816e-09 -6.215484e-10 -380.05515 0 Loop time of 1.53343 on 1 procs for 851 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.054117149 -380.055152789 -380.055152789 Force two-norm initial, final = 0.52821 5.89585e-12 Force max component initial, final = 0.405772 3.54689e-12 Final line search alpha, max atom move = 1 3.54689e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3313 | 1.3313 | 1.3313 | 0.0 | 86.82 Neigh | 0.06313 | 0.06313 | 0.06313 | 0.0 | 4.12 Comm | 0.036348 | 0.036348 | 0.036348 | 0.0 | 2.37 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.01 Modify | 0.0009048 | 0.0009048 | 0.0009048 | 0.0 | 0.06 Other | | 0.1016 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 1375707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375707 -379.96755 -379.96755 86.456202 -207.33195 14.029721 452.67083 -379.96755 0 1375800 -379.96866 -379.96866 1.8752849 0.57360168 4.3401884 0.71206471 -379.96866 0 1375900 -379.96866 -379.96866 -0.019882828 -0.24398912 0.16202562 0.022315018 -379.96866 0 1376000 -379.96866 -379.96866 0.00028432756 6.2475687e-05 0.00043612983 0.00035437717 -379.96866 0 1376038 -379.96866 -379.96866 -7.3748723e-06 -1.2423375e-05 9.1991852e-06 -1.8900427e-05 -379.96866 0 Loop time of 0.604512 on 1 procs for 331 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.967551856 -379.968658977 -379.968658977 Force two-norm initial, final = 0.44961 9.25529e-08 Force max component initial, final = 0.395434 1.96296e-08 Final line search alpha, max atom move = 1 1.96296e-08 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52429 | 0.52429 | 0.52429 | 0.0 | 86.73 Neigh | 0.025387 | 0.025387 | 0.025387 | 0.0 | 4.20 Comm | 0.014187 | 0.014187 | 0.014187 | 0.0 | 2.35 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.00033069 | 0.00033069 | 0.00033069 | 0.0 | 0.05 Other | | 0.04023 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35919 ave 35919 max 35919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35919 Ave neighs/atom = 309.647 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 : 1376038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376038 -379.89524 -379.89524 60.770326 -207.62333 27.975968 361.95834 -379.89524 0 1376100 -379.896 -379.896 -9.81168 -11.752128 9.4712591 -27.154172 -379.896 0 1376200 -379.89601 -379.89601 -0.95690799 -1.3256169 -0.37814567 -1.1669614 -379.89601 0 1376300 -379.89601 -379.89601 0.027554673 0.027334864 0.096288094 -0.040958939 -379.89601 0 1376400 -379.89601 -379.89601 -3.3881112e-05 0.00034873183 5.8631736e-05 -0.00050900691 -379.89601 0 1376500 -379.89601 -379.89601 -1.5952824e-08 -1.3830912e-09 -1.98014e-08 -2.6673982e-08 -379.89601 0 1376597 -379.89601 -379.89601 -3.1448885e-09 -3.9583108e-09 -4.8775715e-09 -5.9878338e-10 -379.89601 0 Loop time of 0.957271 on 1 procs for 559 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.895239751 -379.896007985 -379.896007985 Force two-norm initial, final = 0.377327 6.41155e-12 Force max component initial, final = 0.316219 4.26147e-12 Final line search alpha, max atom move = 1 4.26147e-12 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83587 | 0.83587 | 0.83587 | 0.0 | 87.32 Neigh | 0.036204 | 0.036204 | 0.036204 | 0.0 | 3.78 Comm | 0.022473 | 0.022473 | 0.022473 | 0.0 | 2.35 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00058866 | 0.00058866 | 0.00058866 | 0.0 | 0.06 Other | | 0.06202 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 1376597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376597 -379.8392 -379.8392 -18.289074 -316.6046 29.065055 232.67232 -379.8392 0 1376600 -379.83925 -379.83925 9.4490752 56.753777 -84.527706 56.121155 -379.83925 0 1376700 -379.83953 -379.83953 -0.085829965 -0.23800143 0.43750377 -0.45699223 -379.83953 0 1376800 -379.83953 -379.83953 -0.023475025 -0.020406713 -0.049316439 -0.00070192407 -379.83953 0 1376900 -379.83953 -379.83953 0.00096788628 0.0040391435 0.0035359032 -0.0046713879 -379.83953 0 1377000 -379.83953 -379.83953 -8.2755187e-07 -3.2141575e-05 -2.4646822e-05 5.4305741e-05 -379.83953 0 1377100 -379.83953 -379.83953 4.665097e-09 -6.1286648e-09 4.4197423e-09 1.5704214e-08 -379.83953 0 1377193 -379.83953 -379.83953 7.8054366e-10 3.9120621e-09 4.0969083e-10 -1.9801219e-09 -379.83953 0 Loop time of 1.0032 on 1 procs for 596 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.839197663 -379.839528416 -379.839528416 Force two-norm initial, final = 0.349138 6.16593e-12 Force max component initial, final = 0.276615 3.41856e-12 Final line search alpha, max atom move = 1 3.41856e-12 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89509 | 0.89509 | 0.89509 | 0.0 | 89.22 Neigh | 0.018292 | 0.018292 | 0.018292 | 0.0 | 1.82 Comm | 0.022932 | 0.022932 | 0.022932 | 0.0 | 2.29 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 0.06 Other | | 0.06613 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 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 : 1377193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377193 -379.80155 -379.80155 -26.112985 -245.67816 19.707131 147.63207 -379.80155 0 1377200 -379.80164 -379.80164 7.9184491 -8.8172216 13.346803 19.225766 -379.80164 0 1377300 -379.80167 -379.80167 6.0577962 4.5718123 2.9606052 10.640971 -379.80167 0 1377400 -379.80167 -379.80167 -0.18906733 -0.33476453 -0.82409812 0.59166067 -379.80167 0 1377500 -379.80167 -379.80167 -0.13541396 -0.010763947 0.037218259 -0.43269619 -379.80167 0 1377551 -379.80167 -379.80167 -0.0045083521 -0.004637384 -0.0047196301 -0.0041680421 -379.80167 0 Loop time of 0.626253 on 1 procs for 358 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.801554597 -379.801671136 -379.801671136 Force two-norm initial, final = 0.252942 8.2942e-06 Force max component initial, final = 0.214648 4.12336e-06 Final line search alpha, max atom move = 1 4.12336e-06 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55748 | 0.55748 | 0.55748 | 0.0 | 89.02 Neigh | 0.011813 | 0.011813 | 0.011813 | 0.0 | 1.89 Comm | 0.014263 | 0.014263 | 0.014263 | 0.0 | 2.28 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.06 Other | | 0.04223 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5963 ave 5963 max 5963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 1377551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377551 -379.7858 -379.7858 4.9100256 -70.251392 0.96613058 84.015338 -379.7858 0 1377600 -379.78582 -379.78582 4.5780505 6.8645835 -0.83251008 7.7020781 -379.78582 0 1377700 -379.78582 -379.78582 1.9839109 3.560163 2.5050756 -0.11350603 -379.78582 0 1377800 -379.78582 -379.78582 1.2390165 1.8105003 1.0133767 0.89317244 -379.78582 0 1377900 -379.78582 -379.78582 0.12918806 0.15671562 0.39876868 -0.16792013 -379.78582 0 1378000 -379.78582 -379.78582 0.053370907 0.11462366 0.044455731 0.0010333288 -379.78582 0 1378100 -379.78582 -379.78582 0.011311127 0.016461044 0.01054013 0.0069322081 -379.78582 0 1378200 -379.78582 -379.78582 0.0034644213 0.006336874 -7.8385848e-05 0.0041347757 -379.78582 0 1378300 -379.78582 -379.78582 -0.00031776124 -0.00031938574 -0.00030688704 -0.00032701093 -379.78582 0 1378400 -379.78582 -379.78582 -1.6323644e-07 -7.4556008e-08 -1.7464403e-07 -2.405093e-07 -379.78582 0 1378500 -379.78582 -379.78582 -5.0522376e-09 -3.9187313e-09 -4.3682104e-09 -6.8697711e-09 -379.78582 0 1378501 -379.78582 -379.78582 2.8553244e-10 1.3709786e-08 -4.8772661e-09 -7.9759221e-09 -379.78582 0 Loop time of 1.6238 on 1 procs for 950 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.785799692 -379.785820226 -379.785820226 Force two-norm initial, final = 0.0963098 1.47388e-11 Force max component initial, final = 0.0734037 1.19787e-11 Final line search alpha, max atom move = 1 1.19787e-11 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4714 | 1.4714 | 1.4714 | 0.0 | 90.62 Neigh | 0.0063794 | 0.0063794 | 0.0063794 | 0.0 | 0.39 Comm | 0.036172 | 0.036172 | 0.036172 | 0.0 | 2.23 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.01 Modify | 0.0009985 | 0.0009985 | 0.0009985 | 0.0 | 0.06 Other | | 0.1086 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 1378501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378501 -379.79373 -379.79373 36.726443 114.74974 -17.446958 12.87655 -379.79373 0 1378600 -379.79376 -379.79376 0.64219589 0.14795442 0.31945195 1.4591813 -379.79376 0 1378700 -379.79376 -379.79376 0.045182724 -0.015178558 0.063528976 0.087197753 -379.79376 0 1378800 -379.79376 -379.79376 0.078748166 0.083996168 0.082247121 0.070001209 -379.79376 0 1378900 -379.79376 -379.79376 0.0029322675 0.01834948 0.030425671 -0.039978349 -379.79376 0 1379000 -379.79376 -379.79376 0.0048149288 0.0061682578 0.0069777772 0.0012987514 -379.79376 0 1379031 -379.79376 -379.79376 -0.00058760349 -0.0014376512 -0.0010895203 0.00076436098 -379.79376 0 Loop time of 0.916855 on 1 procs for 530 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.793733564 -379.79375725 -379.79375725 Force two-norm initial, final = 0.103734 1.74238e-06 Force max component initial, final = 0.100257 1.25602e-06 Final line search alpha, max atom move = 1 1.25602e-06 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8306 | 0.8306 | 0.8306 | 0.0 | 90.59 Neigh | 0.003855 | 0.003855 | 0.003855 | 0.0 | 0.42 Comm | 0.020039 | 0.020039 | 0.020039 | 0.0 | 2.19 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.06 Other | | 0.06167 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 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 : 1379031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379031 -379.82498 -379.82498 35.454466 223.1672 -25.498557 -91.305243 -379.82498 0 1379100 -379.82516 -379.82516 2.3444217 3.2724942 0.85673759 2.9040333 -379.82516 0 1379200 -379.82516 -379.82516 0.04233293 0.039287362 -0.14165587 0.2293673 -379.82516 0 1379300 -379.82516 -379.82516 0.011116461 0.011478206 0.012153764 0.009717413 -379.82516 0 1379400 -379.82516 -379.82516 -1.2671181e-05 -0.0016181106 0.0015879841 -7.887078e-06 -379.82516 0 1379500 -379.82516 -379.82516 -4.8390482e-07 -4.33389e-07 -4.6698395e-07 -5.513415e-07 -379.82516 0 1379600 -379.82516 -379.82516 2.6811978e-09 1.0813062e-09 -8.0277468e-10 7.7650618e-09 -379.82516 0 1379645 -379.82516 -379.82516 -8.7483587e-09 -1.0067216e-08 -5.5623638e-09 -1.0615496e-08 -379.82516 0 Loop time of 1.09194 on 1 procs for 614 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.824977364 -379.825158847 -379.825158847 Force two-norm initial, final = 0.216557 1.48087e-11 Force max component initial, final = 0.194984 9.2756e-12 Final line search alpha, max atom move = 1 9.2756e-12 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97546 | 0.97546 | 0.97546 | 0.0 | 89.33 Neigh | 0.018634 | 0.018634 | 0.018634 | 0.0 | 1.71 Comm | 0.024538 | 0.024538 | 0.024538 | 0.0 | 2.25 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00067663 | 0.00067663 | 0.00067663 | 0.0 | 0.06 Other | | 0.07247 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 1379645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379645 -379.87881 -379.87881 -40.428749 153.19518 -23.610763 -250.87067 -379.87881 0 1379700 -379.87949 -379.87949 -11.614627 -13.425109 -37.233145 15.814373 -379.87949 0 1379800 -379.87951 -379.87951 0.60637536 0.8186099 -0.1400378 1.140554 -379.87951 0 1379900 -379.87951 -379.87951 0.57521182 1.2472159 0.46476153 0.01365805 -379.87951 0 1380000 -379.87951 -379.87951 -0.094519767 -0.00079353754 -0.13782743 -0.14493833 -379.87951 0 1380100 -379.87951 -379.87951 -0.021930086 -0.014056161 -0.034468977 -0.017265119 -379.87951 0 1380200 -379.87951 -379.87951 -0.0056231077 0.0049713619 -0.011210004 -0.010630681 -379.87951 0 1380300 -379.87951 -379.87951 -0.00065758959 -0.00094018389 0.0001998033 -0.0012323882 -379.87951 0 1380400 -379.87951 -379.87951 -3.7928519e-06 -5.759074e-05 3.0939523e-05 1.5272661e-05 -379.87951 0 1380500 -379.87951 -379.87951 -4.0150564e-08 -4.193998e-08 -2.7303581e-08 -5.1208133e-08 -379.87951 0 1380508 -379.87951 -379.87951 -3.0302784e-08 -1.7589427e-08 -3.132239e-08 -4.1996534e-08 -379.87951 0 Loop time of 1.50956 on 1 procs for 863 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.878812061 -379.879506706 -379.879506706 Force two-norm initial, final = 0.270306 4.98925e-11 Force max component initial, final = 0.219186 3.66951e-11 Final line search alpha, max atom move = 1 3.66951e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3471 | 1.3471 | 1.3471 | 0.0 | 89.24 Neigh | 0.029016 | 0.029016 | 0.029016 | 0.0 | 1.92 Comm | 0.033628 | 0.033628 | 0.033628 | 0.0 | 2.23 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.00090146 | 0.00090146 | 0.00090146 | 0.0 | 0.06 Other | | 0.09867 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 Neighbor list builds = 41 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 : 1380508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380508 -379.9549 -379.9549 -83.722986 135.66849 -11.849851 -374.9876 -379.9549 0 1380600 -379.95611 -379.95611 9.3653887 7.2381467 -18.227552 39.085571 -379.95611 0 1380700 -379.95614 -379.95614 -2.3799365 -3.196358 0.43999405 -4.3834456 -379.95614 0 1380800 -379.95614 -379.95614 0.0019611436 0.10788116 -0.27477989 0.17278216 -379.95614 0 1380900 -379.95614 -379.95614 -0.00036130384 -0.0059111543 0.0035754302 0.0012518125 -379.95614 0 1381000 -379.95614 -379.95614 0.0003549268 0.00034862725 0.00033077016 0.00038538298 -379.95614 0 1381100 -379.95614 -379.95614 -5.1137154e-06 4.1654771e-05 -6.0662204e-05 3.6662869e-06 -379.95614 0 1381200 -379.95614 -379.95614 -1.7237942e-07 -1.1749324e-07 -2.1620076e-07 -1.8344427e-07 -379.95614 0 1381300 -379.95614 -379.95614 2.5673705e-09 9.9177076e-10 4.555098e-09 2.1552427e-09 -379.95614 0 1381319 -379.95614 -379.95614 3.1881212e-09 7.0049878e-09 2.0788628e-09 4.8051296e-10 -379.95614 0 Loop time of 1.46405 on 1 procs for 811 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.954904248 -379.956142733 -379.956142733 Force two-norm initial, final = 0.364608 7.72598e-12 Force max component initial, final = 0.327588 6.118e-12 Final line search alpha, max atom move = 1 6.118e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2562 | 1.2562 | 1.2562 | 0.0 | 85.81 Neigh | 0.079894 | 0.079894 | 0.079894 | 0.0 | 5.46 Comm | 0.034763 | 0.034763 | 0.034763 | 0.0 | 2.37 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.06 Other | | 0.09213 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 Neighbor list builds = 116 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1381319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381319 -380.04742 -380.04742 -13.928054 329.74902 1.2630107 -372.7962 -380.04742 0 1381400 -380.0485 -380.0485 -13.526063 -11.120038 -44.499471 15.04132 -380.0485 0 1381500 -380.04852 -380.04852 -4.3192161 -1.7333007 -4.5106959 -6.7136517 -380.04852 0 1381600 -380.04852 -380.04852 0.31933984 0.52239304 0.27086035 0.16476613 -380.04852 0 1381700 -380.04852 -380.04852 -0.010784527 -0.015125927 -0.029154957 0.011927303 -380.04852 0 1381800 -380.04852 -380.04852 -0.0014520637 -0.0022807269 -0.0005640952 -0.0015113691 -380.04852 0 1381900 -380.04852 -380.04852 -0.00055621748 -0.00069163168 -0.00039956742 -0.00057745334 -380.04852 0 1382000 -380.04852 -380.04852 -3.4554984e-06 -7.3620591e-06 -1.5636448e-06 -1.4407913e-06 -380.04852 0 1382100 -380.04852 -380.04852 1.8519277e-09 2.32742e-08 2.1704011e-08 -3.9422427e-08 -380.04852 0 1382200 -380.04852 -380.04852 -1.9760961e-09 -6.3028766e-10 -2.4852169e-09 -2.8127837e-09 -380.04852 0 1382230 -380.04852 -380.04852 -4.2400413e-09 -1.0030757e-08 -7.4142686e-09 4.724902e-09 -380.04852 0 Loop time of 1.64715 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 = -380.047417209 -380.048520492 -380.048520492 Force two-norm initial, final = 0.446566 1.19914e-11 Force max component initial, final = 0.325616 8.75855e-12 Final line search alpha, max atom move = 1 8.75855e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4527 | 1.4527 | 1.4527 | 0.0 | 88.20 Neigh | 0.047888 | 0.047888 | 0.047888 | 0.0 | 2.91 Comm | 0.037726 | 0.037726 | 0.037726 | 0.0 | 2.29 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.00095367 | 0.00095367 | 0.00095367 | 0.0 | 0.06 Other | | 0.1077 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 1382230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382230 -380.14469 -380.14469 74.426472 520.22398 -13.644505 -283.30006 -380.14469 0 1382300 -380.14531 -380.14531 -8.7476479 -6.6432426 -12.711011 -6.8886897 -380.14531 0 1382400 -380.14532 -380.14532 2.1466663 3.3914387 2.3576273 0.69093292 -380.14532 0 1382500 -380.14532 -380.14532 -0.87172337 -1.0857456 0.80258196 -2.3320064 -380.14532 0 1382600 -380.14532 -380.14532 -0.24021275 -0.36906082 -0.17971289 -0.17186455 -380.14532 0 1382700 -380.14532 -380.14532 -0.0048611443 -0.0020432724 -0.011111223 -0.0014289375 -380.14532 0 1382800 -380.14532 -380.14532 -0.00036730445 -0.00061839073 -0.00035325068 -0.00013027193 -380.14532 0 1382900 -380.14532 -380.14532 -2.2583194e-05 -1.4236365e-05 -2.598145e-05 -2.7531766e-05 -380.14532 0 1383000 -380.14532 -380.14532 1.230484e-08 -1.1283541e-08 -2.7895286e-08 7.6093347e-08 -380.14532 0 1383096 -380.14532 -380.14532 -2.2875994e-09 1.8830279e-09 -7.5262942e-09 -1.219532e-09 -380.14532 0 Loop time of 1.54104 on 1 procs for 866 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.144693979 -380.145320696 -380.145320696 Force two-norm initial, final = 0.523054 1.05202e-11 Force max component initial, final = 0.45434 6.57382e-12 Final line search alpha, max atom move = 1 6.57382e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3577 | 1.3577 | 1.3577 | 0.0 | 88.10 Neigh | 0.047745 | 0.047745 | 0.047745 | 0.0 | 3.10 Comm | 0.034884 | 0.034884 | 0.034884 | 0.0 | 2.26 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00090432 | 0.00090432 | 0.00090432 | 0.0 | 0.06 Other | | 0.09963 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 1383096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383096 -380.23524 -380.23524 91.557549 526.77376 -87.582362 -164.51875 -380.23524 0 1383100 -380.23534 -380.23534 -53.695444 -29.214237 -33.120916 -98.751178 -380.23534 0 1383200 -380.23549 -380.23549 1.4439756 2.9416392 4.5106548 -3.120367 -380.23549 0 1383300 -380.23549 -380.23549 0.058575756 0.023027045 0.29675079 -0.14405057 -380.23549 0 1383400 -380.23549 -380.23549 -0.09057614 -0.040616316 -0.17498744 -0.056124665 -380.23549 0 1383500 -380.23549 -380.23549 0.004308655 0.014423121 0.018832673 -0.02032983 -380.23549 0 1383563 -380.23549 -380.23549 0.00047389952 0.0011975306 0.0010513151 -0.00082714718 -380.23549 0 Loop time of 0.843455 on 1 procs for 467 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.235237629 -380.235490967 -380.235490967 Force two-norm initial, final = 0.489922 1.61123e-06 Force max component initial, final = 0.460061 1.04556e-06 Final line search alpha, max atom move = 1 1.04556e-06 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74537 | 0.74537 | 0.74537 | 0.0 | 88.37 Neigh | 0.023432 | 0.023432 | 0.023432 | 0.0 | 2.78 Comm | 0.019514 | 0.019514 | 0.019514 | 0.0 | 2.31 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.01 Modify | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.06 Other | | 0.05454 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 1383563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383563 -380.31022 -380.31022 73.176645 450.27133 -175.42658 -55.314821 -380.31022 0 1383600 -380.31032 -380.31032 0.1807037 -0.88189229 -0.37153418 1.7955376 -380.31032 0 1383700 -380.31032 -380.31032 -0.25587247 -1.4103829 -0.68898244 1.331748 -380.31032 0 1383800 -380.31032 -380.31032 0.0033791521 -0.53894517 -0.65267193 1.2017546 -380.31032 0 1383900 -380.31032 -380.31032 -0.79471663 -0.86591941 -0.53340076 -0.98482972 -380.31032 0 1384000 -380.31032 -380.31032 -0.0037926073 0.091493502 0.0093650535 -0.11223638 -380.31032 0 1384100 -380.31032 -380.31032 -0.013860286 -0.017566149 -0.019704993 -0.0043097147 -380.31032 0 1384200 -380.31032 -380.31032 0.0017249756 0.0030965341 0.0029930529 -0.00091466013 -380.31032 0 1384300 -380.31032 -380.31032 -0.00037365804 -0.00032559091 -0.00043242172 -0.00036296149 -380.31032 0 1384400 -380.31032 -380.31032 -5.9946614e-06 -7.1755021e-06 -8.7657331e-06 -2.0427491e-06 -380.31032 0 1384500 -380.31032 -380.31032 -2.6142295e-08 -4.5106746e-08 6.8241125e-09 -4.0144253e-08 -380.31032 0 1384598 -380.31032 -380.31032 2.2708849e-09 5.355363e-09 4.3369882e-09 -2.8796964e-09 -380.31032 0 Loop time of 1.7883 on 1 procs for 1035 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.310224714 -380.31032207 -380.31032207 Force two-norm initial, final = 0.425089 7.62152e-12 Force max component initial, final = 0.393264 4.67613e-12 Final line search alpha, max atom move = 1 4.67613e-12 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6177 | 1.6177 | 1.6177 | 0.0 | 90.46 Neigh | 0.01247 | 0.01247 | 0.01247 | 0.0 | 0.70 Comm | 0.03889 | 0.03889 | 0.03889 | 0.0 | 2.17 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.01 Modify | 0.0010688 | 0.0010688 | 0.0010688 | 0.0 | 0.06 Other | | 0.118 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 1384598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384598 -380.36436 -380.36436 60.673956 378.19965 -206.68268 10.504892 -380.36436 0 1384600 -380.36442 -380.36442 -13.416609 -35.46867 -3.7248803 -1.0562774 -380.36442 0 1384700 -380.36443 -380.36443 -0.056029037 -0.082120295 -0.087419109 0.001452293 -380.36443 0 1384800 -380.36443 -380.36443 0.0017241576 0.011554153 0.011882594 -0.018264274 -380.36443 0 1384843 -380.36443 -380.36443 -6.0726096e-05 -0.00013285259 -0.00017647556 0.00012714986 -380.36443 0 Loop time of 0.431932 on 1 procs for 245 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.364364385 -380.364426082 -380.364426082 Force two-norm initial, final = 0.376576 2.59429e-07 Force max component initial, final = 0.330332 1.54177e-07 Final line search alpha, max atom move = 1 1.54177e-07 Iterations, force evaluations = 245 490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39045 | 0.39045 | 0.39045 | 0.0 | 90.40 Neigh | 0.0030973 | 0.0030973 | 0.0030973 | 0.0 | 0.72 Comm | 0.009553 | 0.009553 | 0.009553 | 0.0 | 2.21 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.06 Other | | 0.02851 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1384843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384843 -380.39668 -380.39668 45.421897 302.37632 -187.75557 21.644946 -380.39668 0 1384900 -380.39673 -380.39673 -2.1702507 -1.143932 -4.059839 -1.3069811 -380.39673 0 1385000 -380.39673 -380.39673 0.29898778 -0.42778072 1.2661031 0.058640977 -380.39673 0 1385100 -380.39673 -380.39673 -0.11445882 -0.083239562 -0.17236369 -0.087773211 -380.39673 0 1385200 -380.39673 -380.39673 7.0744384e-05 0.0013301836 -0.00084238934 -0.00027556109 -380.39673 0 1385300 -380.39673 -380.39673 8.5072973e-08 3.9048396e-07 3.239924e-07 -4.5925745e-07 -380.39673 0 1385339 -380.39673 -380.39673 -1.285089e-09 -1.8562307e-09 3.9890242e-09 -5.9880606e-09 -380.39673 0 Loop time of 0.86361 on 1 procs for 496 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.39667907 -380.39672603 -380.39672603 Force two-norm initial, final = 0.311593 2.11513e-11 Force max component initial, final = 0.264116 5.23057e-12 Final line search alpha, max atom move = 1 5.23057e-12 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78542 | 0.78542 | 0.78542 | 0.0 | 90.95 Neigh | 0.001246 | 0.001246 | 0.001246 | 0.0 | 0.14 Comm | 0.018502 | 0.018502 | 0.018502 | 0.0 | 2.14 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.06 Other | | 0.0578 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 1385339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385339 -380.40845 -380.40845 25.293554 199.09237 -141.37806 18.166352 -380.40845 0 1385400 -380.40848 -380.40848 0.24905521 0.89816529 0.094393251 -0.24539291 -380.40848 0 1385500 -380.40848 -380.40848 -0.0027909352 0.027467093 -0.027231351 -0.0086085478 -380.40848 0 1385600 -380.40848 -380.40848 -4.2564804e-05 -0.00019248694 -0.00011129756 0.00017609009 -380.40848 0 1385700 -380.40848 -380.40848 -1.6546282e-05 -2.5302099e-05 -7.6704872e-06 -1.666626e-05 -380.40848 0 1385800 -380.40848 -380.40848 -7.114778e-08 -2.165843e-07 1.4315775e-07 -1.4001679e-07 -380.40848 0 1385885 -380.40848 -380.40848 6.2638702e-09 5.423942e-09 4.2079461e-09 9.1597224e-09 -380.40848 0 Loop time of 0.943975 on 1 procs for 546 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 = -380.408454842 -380.408481742 -380.408481742 Force two-norm initial, final = 0.214134 1.09845e-11 Force max component initial, final = 0.173907 8.00115e-12 Final line search alpha, max atom move = 1 8.00115e-12 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86027 | 0.86027 | 0.86027 | 0.0 | 91.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020232 | 0.020232 | 0.020232 | 0.0 | 2.14 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.06 Other | | 0.06279 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1385885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385885 -380.40113 -380.40113 12.154778 79.397093 -81.906318 38.97356 -380.40113 0 1385900 -380.40115 -380.40115 -0.7882057 -5.1128807 4.0860308 -1.3377672 -380.40115 0 1386000 -380.40115 -380.40115 0.027085474 0.75936347 -0.14886993 -0.52923712 -380.40115 0 1386100 -380.40115 -380.40115 -0.001043035 -0.01685297 0.014025326 -0.00030146112 -380.40115 0 1386200 -380.40115 -380.40115 -0.00047900795 -0.00069814526 -0.00075456548 1.5686894e-05 -380.40115 0 1386300 -380.40115 -380.40115 6.7510885e-05 7.1262214e-05 6.9402106e-05 6.1868335e-05 -380.40115 0 1386400 -380.40115 -380.40115 4.2972284e-08 4.4991988e-08 3.7410927e-08 4.6513938e-08 -380.40115 0 1386500 -380.40115 -380.40115 2.3292824e-09 -3.0659744e-10 3.2925561e-09 4.0018884e-09 -380.40115 0 1386501 -380.40115 -380.40115 -3.0858098e-10 3.3743843e-09 -4.7425433e-10 -3.8258729e-09 -380.40115 0 Loop time of 1.05243 on 1 procs for 616 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.401131156 -380.401149745 -380.401149745 Force two-norm initial, final = 0.106031 5.71469e-12 Force max component initial, final = 0.0715468 3.34195e-12 Final line search alpha, max atom move = 1 3.34195e-12 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96027 | 0.96027 | 0.96027 | 0.0 | 91.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02247 | 0.02247 | 0.02247 | 0.0 | 2.14 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.06 Other | | 0.06889 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1386501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386501 -380.37569 -380.37569 4.9892694 -41.227672 -22.007775 78.203255 -380.37569 0 1386600 -380.37572 -380.37572 0.20307859 0.13978231 0.0873566 0.38209688 -380.37572 0 1386700 -380.37572 -380.37572 0.03266271 -0.17310179 -0.044339412 0.31542934 -380.37572 0 1386800 -380.37572 -380.37572 0.00090355095 -2.7032489e-06 0.0013175429 0.0013958132 -380.37572 0 1386900 -380.37572 -380.37572 2.7536785e-05 1.4328405e-05 7.8226199e-06 6.0459331e-05 -380.37572 0 1387000 -380.37572 -380.37572 4.8288034e-08 1.0098079e-07 3.7088272e-08 6.7950453e-09 -380.37572 0 1387084 -380.37572 -380.37572 -1.2442774e-10 1.8809032e-09 -2.6464634e-09 3.9227689e-10 -380.37572 0 Loop time of 1.01923 on 1 procs for 583 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.375691952 -380.375723007 -380.375723007 Force two-norm initial, final = 0.0811216 3.02905e-12 Force max component initial, final = 0.0683133 2.31182e-12 Final line search alpha, max atom move = 1 2.31182e-12 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92113 | 0.92113 | 0.92113 | 0.0 | 90.38 Neigh | 0.0078177 | 0.0078177 | 0.0078177 | 0.0 | 0.77 Comm | 0.022209 | 0.022209 | 0.022209 | 0.0 | 2.18 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00063729 | 0.00063729 | 0.00063729 | 0.0 | 0.06 Other | | 0.06732 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 1387084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387084 -380.33254 -380.33254 0.45223834 -155.7087 34.418333 122.64708 -380.33254 0 1387100 -380.33259 -380.33259 -5.1456931 -12.851586 20.244274 -22.829767 -380.33259 0 1387200 -380.3326 -380.3326 3.3840402 3.4820924 3.5153789 3.1546493 -380.3326 0 1387300 -380.3326 -380.3326 0.23403331 -0.67095892 -0.44416786 1.8172267 -380.3326 0 1387400 -380.3326 -380.3326 0.025573091 -0.036870048 -0.25241218 0.3660015 -380.3326 0 1387500 -380.3326 -380.3326 -0.0052120842 -0.004049825 -0.0051729945 -0.0064134331 -380.3326 0 1387600 -380.3326 -380.3326 -9.7066138e-05 -0.00021485029 -2.1964201e-05 -5.4383922e-05 -380.3326 0 1387690 -380.3326 -380.3326 -7.9016871e-06 7.8616609e-06 1.4850684e-05 -4.6417406e-05 -380.3326 0 Loop time of 1.08791 on 1 procs for 606 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.332540138 -380.332603852 -380.332603852 Force two-norm initial, final = 0.176901 4.38575e-08 Force max component initial, final = 0.136019 4.0545e-08 Final line search alpha, max atom move = 1 4.0545e-08 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9804 | 0.9804 | 0.9804 | 0.0 | 90.12 Neigh | 0.010377 | 0.010377 | 0.010377 | 0.0 | 0.95 Comm | 0.023793 | 0.023793 | 0.023793 | 0.0 | 2.19 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.06 Other | | 0.07256 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 1387690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387690 -380.27131 -380.27131 10.901683 -233.22295 82.980172 182.94783 -380.27131 0 1387700 -380.27141 -380.27141 -57.521473 -80.822158 -13.920604 -77.821658 -380.27141 0 1387800 -380.27145 -380.27145 0.11143984 -3.2417465 -2.7163237 6.2923897 -380.27145 0 1387900 -380.27145 -380.27145 -2.5241211 -3.0759582 -2.94357 -1.5528351 -380.27145 0 1388000 -380.27145 -380.27145 0.47219546 0.20587333 0.6096613 0.60105176 -380.27145 0 1388100 -380.27145 -380.27145 -0.00063522518 -0.00024253988 -0.0012686441 -0.00039449155 -380.27145 0 1388200 -380.27145 -380.27145 4.023761e-05 4.1433086e-05 -8.4164478e-05 0.00016344422 -380.27145 0 1388300 -380.27145 -380.27145 3.2681001e-08 1.0752856e-06 5.350502e-07 -1.5122928e-06 -380.27145 0 1388368 -380.27145 -380.27145 -4.1147061e-08 -3.6745587e-08 -3.9273144e-08 -4.7422452e-08 -380.27145 0 Loop time of 1.1845 on 1 procs for 678 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.271314377 -380.271449916 -380.271449916 Force two-norm initial, final = 0.270692 8.16353e-11 Force max component initial, final = 0.203734 4.14225e-11 Final line search alpha, max atom move = 1 4.14225e-11 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0486 | 1.0486 | 1.0486 | 0.0 | 88.53 Neigh | 0.033334 | 0.033334 | 0.033334 | 0.0 | 2.81 Comm | 0.026539 | 0.026539 | 0.026539 | 0.0 | 2.24 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.06 Other | | 0.07517 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 1388368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388368 -380.19181 -380.19181 30.362068 -290.92667 112.85456 269.15832 -380.19181 0 1388400 -380.19211 -380.19211 -5.6054009 3.0471035 -8.843109 -11.020197 -380.19211 0 1388500 -380.19212 -380.19212 1.465981 -2.5125355 0.40943195 6.5010465 -380.19212 0 1388600 -380.19213 -380.19213 -3.6975144 -3.609886 -2.5985243 -4.8841329 -380.19213 0 1388700 -380.19213 -380.19213 0.041877453 0.88346725 -0.21335342 -0.54448147 -380.19213 0 1388800 -380.19213 -380.19213 -0.023552091 -0.049426132 0.0042651343 -0.025495276 -380.19213 0 1388900 -380.19213 -380.19213 -0.027793532 -0.078192852 -0.082360226 0.077172481 -380.19213 0 1389000 -380.19213 -380.19213 -0.0096540944 -0.026056865 0.0025067885 -0.0054122069 -380.19213 0 1389100 -380.19213 -380.19213 -1.009416e-05 -6.2677921e-05 -3.4677146e-05 6.7072588e-05 -380.19213 0 1389200 -380.19213 -380.19213 -1.7556589e-05 -1.8201193e-05 -1.7435882e-05 -1.7032691e-05 -380.19213 0 1389300 -380.19213 -380.19213 2.5896434e-07 3.2708338e-07 1.9028899e-07 2.5952066e-07 -380.19213 0 1389386 -380.19213 -380.19213 2.8839778e-09 1.0524851e-09 4.9371167e-09 2.6623316e-09 -380.19213 0 Loop time of 1.77524 on 1 procs for 1018 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.191812688 -380.192127463 -380.192127463 Force two-norm initial, final = 0.363994 6.64408e-12 Force max component initial, final = 0.254145 4.31253e-12 Final line search alpha, max atom move = 1 4.31253e-12 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5914 | 1.5914 | 1.5914 | 0.0 | 89.64 Neigh | 0.027914 | 0.027914 | 0.027914 | 0.0 | 1.57 Comm | 0.038946 | 0.038946 | 0.038946 | 0.0 | 2.19 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.0010459 | 0.0010459 | 0.0010459 | 0.0 | 0.06 Other | | 0.1158 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 1389386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389386 -380.09567 -380.09567 25.569815 -389.36682 103.10216 362.9741 -380.09567 0 1389400 -380.09626 -380.09626 -14.142717 -30.898216 -25.540284 14.010351 -380.09626 0 1389500 -380.09635 -380.09635 3.3928668 3.7948674 1.9723162 4.4114167 -380.09635 0 1389600 -380.09635 -380.09635 0.055173222 -0.062991191 -0.014801615 0.24331247 -380.09635 0 1389700 -380.09635 -380.09635 0.0010665287 -0.0071221616 0.0032664413 0.0070553064 -380.09635 0 1389800 -380.09635 -380.09635 0.01047513 0.0095753483 0.0099520045 0.011898038 -380.09635 0 1389824 -380.09635 -380.09635 0.003744712 -0.0024025921 -0.0069068648 0.020543593 -380.09635 0 Loop time of 0.863151 on 1 procs for 438 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.09567299 -380.096351955 -380.096351955 Force two-norm initial, final = 0.48128 1.94954e-05 Force max component initial, final = 0.34015 1.7944e-05 Final line search alpha, max atom move = 1 1.7944e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71879 | 0.71879 | 0.71879 | 0.0 | 83.27 Neigh | 0.068753 | 0.068753 | 0.068753 | 0.0 | 7.97 Comm | 0.021323 | 0.021323 | 0.021323 | 0.0 | 2.47 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.06 Other | | 0.05365 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 1389824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389824 -379.98762 -379.98762 15.737626 -451.61793 70.755383 428.07543 -379.98762 0 1389900 -379.98873 -379.98873 4.0076697 12.070672 7.8913068 -7.9389694 -379.98873 0 1390000 -379.98874 -379.98874 2.3924584 -1.0508953 3.2507117 4.9775588 -379.98874 0 1390100 -379.98874 -379.98874 -0.77108416 1.8759528 -2.4247794 -1.7644259 -379.98874 0 1390200 -379.98874 -379.98874 -1.578368 -2.0635669 -1.2849656 -1.3865714 -379.98874 0 1390300 -379.98874 -379.98874 -0.14934979 -0.85117465 0.3068639 0.096261393 -379.98874 0 1390400 -379.98874 -379.98874 0.12041207 0.076229012 0.11615056 0.16885663 -379.98874 0 1390500 -379.98874 -379.98874 0.046497052 0.034733593 0.00081610346 0.10394146 -379.98874 0 1390600 -379.98874 -379.98874 3.1988736e-05 0.00047582334 0.00019745111 -0.00057730824 -379.98874 0 1390700 -379.98874 -379.98874 -1.1300209e-07 2.1426282e-06 -2.3180158e-06 -1.6361866e-07 -379.98874 0 1390800 -379.98874 -379.98874 5.0554867e-09 1.3425459e-08 2.1712752e-08 -1.9971752e-08 -379.98874 0 1390858 -379.98874 -379.98874 2.3783101e-09 5.2281269e-10 2.7547215e-09 3.8573961e-09 -379.98874 0 Loop time of 1.8624 on 1 procs for 1034 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.987624446 -379.988741692 -379.988741692 Force two-norm initial, final = 0.558755 8.42198e-12 Force max component initial, final = 0.394544 3.36927e-12 Final line search alpha, max atom move = 1 3.36927e-12 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6506 | 1.6506 | 1.6506 | 0.0 | 88.63 Neigh | 0.047457 | 0.047457 | 0.047457 | 0.0 | 2.55 Comm | 0.042234 | 0.042234 | 0.042234 | 0.0 | 2.27 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.0010636 | 0.0010636 | 0.0010636 | 0.0 | 0.06 Other | | 0.1208 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 Neighbor list builds = 65 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1390858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390858 -379.87643 -379.87643 45.019931 -366.73706 41.940552 459.8563 -379.87643 0 1390900 -379.87783 -379.87783 9.276102 47.642311 -16.527467 -3.2865384 -379.87783 0 1391000 -379.87787 -379.87787 0.20256246 2.9663954 -1.7257942 -0.63291379 -379.87787 0 1391100 -379.87788 -379.87788 0.030254291 -0.85828404 0.36153146 0.58751545 -379.87788 0 1391200 -379.87788 -379.87788 -0.069672583 -0.070541039 -0.078560765 -0.059915944 -379.87788 0 1391300 -379.87788 -379.87788 0.00057523015 0.0025888998 0.0014159142 -0.0022791235 -379.87788 0 1391400 -379.87788 -379.87788 6.4249099e-05 -0.00018622067 -0.00017378526 0.00055275323 -379.87788 0 1391500 -379.87788 -379.87788 1.1151795e-05 4.1637889e-05 3.3482102e-05 -4.1664606e-05 -379.87788 0 1391600 -379.87788 -379.87788 -9.0779971e-09 -1.9077558e-08 -9.4508698e-09 1.2944367e-09 -379.87788 0 1391693 -379.87788 -379.87788 -1.3414794e-08 -3.8917948e-08 -8.519868e-09 7.193433e-09 -379.87788 0 Loop time of 1.50919 on 1 procs for 835 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.876431206 -379.877875272 -379.877875272 Force two-norm initial, final = 0.531483 3.6597e-11 Force max component initial, final = 0.401754 3.40113e-11 Final line search alpha, max atom move = 1 3.40113e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3406 | 1.3406 | 1.3406 | 0.0 | 88.83 Neigh | 0.034328 | 0.034328 | 0.034328 | 0.0 | 2.27 Comm | 0.033783 | 0.033783 | 0.033783 | 0.0 | 2.24 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Modify | 0.00094295 | 0.00094295 | 0.00094295 | 0.0 | 0.06 Other | | 0.09939 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 Neighbor list builds = 45 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 : 1391693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391693 -379.77297 -379.77297 84.826073 -225.71614 19.56874 460.62562 -379.77297 0 1391700 -379.77413 -379.77413 -7.8761145 -17.160797 -21.941397 15.47385 -379.77413 0 1391800 -379.7745 -379.7745 7.7381806 7.4431912 11.397926 4.3734243 -379.7745 0 1391900 -379.7745 -379.7745 1.5958377 1.4709559 -1.285124 4.6016813 -379.7745 0 1392000 -379.7745 -379.7745 -2.1913603 -1.9355115 -1.991967 -2.6466025 -379.7745 0 1392100 -379.7745 -379.7745 0.10568008 0.09083108 0.10224587 0.1239633 -379.7745 0 1392200 -379.7745 -379.7745 -0.0017476448 0.00091083273 -0.0087266161 0.002572849 -379.7745 0 1392300 -379.7745 -379.7745 0.0023150301 -0.0010668279 0.0016033263 0.0064085919 -379.7745 0 1392400 -379.7745 -379.7745 0.00019368215 0.00021847008 0.0001232293 0.00023934708 -379.7745 0 1392500 -379.7745 -379.7745 -3.9718754e-06 -1.2344478e-05 4.392231e-06 -3.9633794e-06 -379.7745 0 1392600 -379.7745 -379.7745 -2.0918563e-08 -3.7139394e-08 -8.1693521e-09 -1.7446941e-08 -379.7745 0 1392674 -379.7745 -379.7745 -1.0315632e-08 -1.6625605e-08 -5.8795239e-09 -8.4417666e-09 -379.7745 0 Loop time of 1.68207 on 1 procs for 981 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.772973504 -379.774504319 -379.774504319 Force two-norm initial, final = 0.467714 1.7218e-11 Force max component initial, final = 0.402457 1.45298e-11 Final line search alpha, max atom move = 1 1.45298e-11 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4991 | 1.4991 | 1.4991 | 0.0 | 89.12 Neigh | 0.036984 | 0.036984 | 0.036984 | 0.0 | 2.20 Comm | 0.037256 | 0.037256 | 0.037256 | 0.0 | 2.21 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.01 Modify | 0.00098109 | 0.00098109 | 0.00098109 | 0.0 | 0.06 Other | | 0.1076 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 1392674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392674 -379.68609 -379.68609 93.402755 -162.40578 20.319764 422.29428 -379.68609 0 1392700 -379.68729 -379.68729 -15.786008 -20.064018 -15.280559 -12.013447 -379.68729 0 1392800 -379.68735 -379.68735 0.3111546 0.46787203 0.29152562 0.17406615 -379.68735 0 1392900 -379.68735 -379.68735 0.010979831 0.044533232 -0.028324223 0.016730483 -379.68735 0 1393000 -379.68735 -379.68735 0.01326823 -0.010590959 0.028881647 0.021514003 -379.68735 0 1393100 -379.68735 -379.68735 -0.00091575568 -0.0045285569 -0.0089461739 0.010727464 -379.68735 0 1393200 -379.68735 -379.68735 0.00018321439 -3.2584377e-05 0.00041406289 0.00016816465 -379.68735 0 1393300 -379.68735 -379.68735 2.547625e-06 -1.0509807e-06 3.8142333e-06 4.8796224e-06 -379.68735 0 1393400 -379.68735 -379.68735 5.7161595e-08 3.1950235e-08 1.149413e-07 2.4593246e-08 -379.68735 0 1393434 -379.68735 -379.68735 3.1439961e-10 -2.4642193e-08 4.8336078e-08 -2.2750686e-08 -379.68735 0 Loop time of 1.3252 on 1 procs for 760 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.686088831 -379.687351229 -379.687351229 Force two-norm initial, final = 0.412495 8.19326e-11 Force max component initial, final = 0.369013 4.22428e-11 Final line search alpha, max atom move = 1 4.22428e-11 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1716 | 1.1716 | 1.1716 | 0.0 | 88.41 Neigh | 0.036019 | 0.036019 | 0.036019 | 0.0 | 2.72 Comm | 0.030076 | 0.030076 | 0.030076 | 0.0 | 2.27 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 0.06 Other | | 0.08649 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1393434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393434 -379.61905 -379.61905 23.254079 -283.24474 27.050275 325.9567 -379.61905 0 1393500 -379.61972 -379.61972 6.403968 6.2982349 -3.6131306 16.5268 -379.61972 0 1393600 -379.61973 -379.61973 2.1816103 -0.66697063 2.0843657 5.1274359 -379.61973 0 1393700 -379.61973 -379.61973 0.047740153 0.12645515 -0.048396318 0.065161629 -379.61973 0 1393800 -379.61973 -379.61973 0.021130503 0.050151859 -0.019685381 0.032925032 -379.61973 0 1393900 -379.61973 -379.61973 2.9636e-05 -0.00012297553 0.00014061188 7.127164e-05 -379.61973 0 1394000 -379.61973 -379.61973 5.636576e-05 1.9655205e-05 8.8909609e-05 6.0532465e-05 -379.61973 0 1394100 -379.61973 -379.61973 3.7294624e-08 -9.2558466e-07 1.8790258e-07 8.4956595e-07 -379.61973 0 1394194 -379.61973 -379.61973 -2.4325873e-10 -3.0538439e-10 -1.6073939e-09 1.1830021e-09 -379.61973 0 Loop time of 1.32141 on 1 procs for 760 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.619047114 -379.619725618 -379.619725618 Force two-norm initial, final = 0.386371 3.31753e-12 Force max component initial, final = 0.28487 1.40483e-12 Final line search alpha, max atom move = 1 1.40483e-12 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1858 | 1.1858 | 1.1858 | 0.0 | 89.74 Neigh | 0.017325 | 0.017325 | 0.017325 | 0.0 | 1.31 Comm | 0.029363 | 0.029363 | 0.029363 | 0.0 | 2.22 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Modify | 0.00083017 | 0.00083017 | 0.00083017 | 0.0 | 0.06 Other | | 0.08791 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 1394194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394194 -379.57195 -379.57195 -5.7774586 -298.49708 31.339874 249.82483 -379.57195 0 1394200 -379.57216 -379.57216 -53.052958 -43.039746 -38.17735 -77.941777 -379.57216 0 1394300 -379.57227 -379.57227 -0.22061065 -0.51037289 -1.3877093 1.2362502 -379.57227 0 1394400 -379.57227 -379.57227 -0.0030843637 -0.014769675 0.0036806628 0.0018359216 -379.57227 0 1394500 -379.57227 -379.57227 0.024370737 -0.003507591 0.047005759 0.029614044 -379.57227 0 1394600 -379.57227 -379.57227 6.9727587e-05 -0.00039241553 0.00048993238 0.00011166592 -379.57227 0 1394700 -379.57227 -379.57227 -6.0841275e-07 -9.3876924e-07 -1.7454823e-07 -7.1192078e-07 -379.57227 0 1394771 -379.57227 -379.57227 -4.4043101e-09 1.1746359e-08 -2.5788464e-08 8.291753e-10 -379.57227 0 Loop time of 1.02908 on 1 procs for 577 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.571947591 -379.572266015 -379.572266015 Force two-norm initial, final = 0.344521 4.19908e-11 Force max component initial, final = 0.260892 2.25394e-11 Final line search alpha, max atom move = 1 2.25394e-11 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90867 | 0.90867 | 0.90867 | 0.0 | 88.30 Neigh | 0.028997 | 0.028997 | 0.028997 | 0.0 | 2.82 Comm | 0.023428 | 0.023428 | 0.023428 | 0.0 | 2.28 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.06 Other | | 0.06723 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 1394771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394771 -379.54739 -379.54739 33.571739 -135.25172 27.960004 208.00693 -379.54739 0 1394800 -379.54753 -379.54753 -21.070083 -7.4155802 -28.07041 -27.724257 -379.54753 0 1394900 -379.54754 -379.54754 -0.12337109 -0.16980796 0.033955104 -0.23426043 -379.54754 0 1395000 -379.54754 -379.54754 -0.018156825 -0.10495676 0.013513803 0.036972484 -379.54754 0 1395100 -379.54754 -379.54754 -0.00019062237 -0.00027675561 -0.00024797741 -4.7134086e-05 -379.54754 0 1395200 -379.54754 -379.54754 -2.1915241e-05 -1.5571266e-05 -2.5308478e-05 -2.4865978e-05 -379.54754 0 1395236 -379.54754 -379.54754 8.6385571e-08 7.9729895e-07 -3.0377478e-06 2.4996055e-06 -379.54754 0 Loop time of 0.814721 on 1 procs for 465 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.547388102 -379.547539712 -379.547539712 Force two-norm initial, final = 0.219916 3.52137e-09 Force max component initial, final = 0.18181 2.65528e-09 Final line search alpha, max atom move = 1 2.65528e-09 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72126 | 0.72126 | 0.72126 | 0.0 | 88.53 Neigh | 0.020946 | 0.020946 | 0.020946 | 0.0 | 2.57 Comm | 0.018613 | 0.018613 | 0.018613 | 0.0 | 2.28 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.06 Other | | 0.05329 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1395236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395236 -379.54775 -379.54775 82.317906 71.585353 18.088438 157.27993 -379.54775 0 1395300 -379.5478 -379.5478 -2.5834181 -2.7280547 -2.670284 -2.3519155 -379.5478 0 1395400 -379.54781 -379.54781 1.2513986 1.4059919 0.84619842 1.5020055 -379.54781 0 1395500 -379.54781 -379.54781 0.13921568 0.12233342 0.0041746218 0.291139 -379.54781 0 1395600 -379.54781 -379.54781 0.33466875 0.32763228 -0.017611939 0.69398592 -379.54781 0 1395700 -379.54781 -379.54781 -0.0025946198 -0.0069004708 -0.002386744 0.0015033553 -379.54781 0 1395787 -379.54781 -379.54781 0.0012825776 0.00070979427 0.0017870458 0.0013508926 -379.54781 0 Loop time of 1.01813 on 1 procs for 551 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.547750212 -379.547807117 -379.547807117 Force two-norm initial, final = 0.152645 1.09988e-05 Force max component initial, final = 0.13748 2.56774e-06 Final line search alpha, max atom move = 1 2.56774e-06 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89913 | 0.89913 | 0.89913 | 0.0 | 88.31 Neigh | 0.026919 | 0.026919 | 0.026919 | 0.0 | 2.64 Comm | 0.023313 | 0.023313 | 0.023313 | 0.0 | 2.29 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.06 Other | | 0.06805 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 1395787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395787 -379.57313 -379.57313 103.20454 234.92582 11.958973 62.728815 -379.57313 0 1395800 -379.57318 -379.57318 -5.616503 -30.3047 7.7282347 5.7269566 -379.57318 0 1395900 -379.57319 -379.57319 1.6027834 1.2805519 3.8359475 -0.30814936 -379.57319 0 1396000 -379.57319 -379.57319 -0.042163793 -0.046676788 0.0082525911 -0.088067182 -379.57319 0 1396023 -379.57319 -379.57319 0.032261046 0.026585827 0.041604043 0.028593269 -379.57319 0 Loop time of 0.404508 on 1 procs for 236 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.573131892 -379.573186622 -379.573186622 Force two-norm initial, final = 0.214407 4.99932e-05 Force max component initial, final = 0.205367 3.63734e-05 Final line search alpha, max atom move = 1 3.63734e-05 Iterations, force evaluations = 236 472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36302 | 0.36302 | 0.36302 | 0.0 | 89.74 Neigh | 0.0055878 | 0.0055878 | 0.0055878 | 0.0 | 1.38 Comm | 0.0090702 | 0.0090702 | 0.0090702 | 0.0 | 2.24 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.02 Modify | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.06 Other | | 0.02651 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 1396023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396023 -379.62229 -379.62229 49.940573 245.85994 10.066809 -106.10504 -379.62229 0 1396100 -379.62264 -379.62264 -6.0012174 -0.21707245 -15.426943 -2.3596366 -379.62264 0 1396200 -379.62265 -379.62265 -4.3019329 -5.4943258 -3.2901994 -4.1212733 -379.62265 0 1396300 -379.62265 -379.62265 -4.5852005 -3.957434 -2.9969602 -6.8012074 -379.62265 0 1396400 -379.62265 -379.62265 2.3860466 1.0075435 3.2107287 2.9398676 -379.62265 0 1396494 -379.62265 -379.62265 -0.050994301 -0.051288587 -0.067344379 -0.034349938 -379.62265 0 Loop time of 0.842534 on 1 procs for 471 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 = -379.622294482 -379.622650343 -379.622650343 Force two-norm initial, final = 0.241623 8.80537e-05 Force max component initial, final = 0.214938 5.88738e-05 Final line search alpha, max atom move = 1 5.88738e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73266 | 0.73266 | 0.73266 | 0.0 | 86.96 Neigh | 0.035006 | 0.035006 | 0.035006 | 0.0 | 4.15 Comm | 0.019785 | 0.019785 | 0.019785 | 0.0 | 2.35 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.06 Other | | 0.05449 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 Neighbor list builds = 47 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1396494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396494 -379.69566 -379.69566 -78.915431 94.818669 3.2291605 -334.79412 -379.69566 0 1396500 -379.69648 -379.69648 -12.910098 4.1657321 -37.904998 -4.9910265 -379.69648 0 1396600 -379.69696 -379.69696 -3.4042959 0.1739608 1.1728829 -11.559732 -379.69696 0 1396700 -379.69697 -379.69697 -0.2978525 -2.1691657 0.14138537 1.1342228 -379.69697 0 1396800 -379.69698 -379.69698 -1.5456807 0.46818474 -3.0713432 -2.0338837 -379.69698 0 1396900 -379.69698 -379.69698 -0.35363683 -0.25456307 -1.3114689 0.5051215 -379.69698 0 1397000 -379.69698 -379.69698 -0.054833612 -0.035771006 -0.075796745 -0.052933085 -379.69698 0 1397100 -379.69698 -379.69698 -0.044942594 -0.022133211 -0.062224675 -0.050469896 -379.69698 0 1397200 -379.69698 -379.69698 -0.088145407 -0.12596116 -0.048571326 -0.089903734 -379.69698 0 1397300 -379.69698 -379.69698 1.2304786e-05 0.00056166678 -0.00076278716 0.00023803473 -379.69698 0 1397400 -379.69698 -379.69698 -1.4902762e-07 2.6755982e-06 -1.9528571e-06 -1.169824e-06 -379.69698 0 1397500 -379.69698 -379.69698 -4.6216868e-09 -3.0112216e-09 -4.5378812e-09 -6.3159576e-09 -379.69698 0 1397574 -379.69698 -379.69698 -3.6605671e-09 -1.9048341e-09 -4.64281e-09 -4.4340572e-09 -379.69698 0 Loop time of 1.89799 on 1 procs for 1080 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.695661534 -379.696976622 -379.696976622 Force two-norm initial, final = 0.322048 6.68217e-12 Force max component initial, final = 0.292673 4.05775e-12 Final line search alpha, max atom move = 1 4.05775e-12 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6595 | 1.6595 | 1.6595 | 0.0 | 87.44 Neigh | 0.06786 | 0.06786 | 0.06786 | 0.0 | 3.58 Comm | 0.04441 | 0.04441 | 0.04441 | 0.0 | 2.34 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.01 Modify | 0.0011077 | 0.0011077 | 0.0011077 | 0.0 | 0.06 Other | | 0.1248 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 Neighbor list builds = 95 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1397574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397574 -379.79331 -379.79331 -127.80023 112.78233 -12.356081 -483.82693 -379.79331 0 1397600 -379.79511 -379.79511 -11.891723 -1.9919343 -32.332785 -1.3504492 -379.79511 0 1397700 -379.7954 -379.7954 3.6758429 -12.638133 7.3860759 16.279586 -379.7954 0 1397800 -379.79541 -379.79541 -1.9333908 -2.6142084 -2.2979051 -0.88805879 -379.79541 0 1397900 -379.79541 -379.79541 -0.17057903 -0.27929646 0.042670481 -0.27511111 -379.79541 0 1397931 -379.79541 -379.79541 -0.00056188329 -0.0010593841 -0.0016055905 0.00097932469 -379.79541 0 Loop time of 0.66858 on 1 procs for 357 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 = -379.793305557 -379.795412196 -379.795412196 Force two-norm initial, final = 0.454775 7.31166e-06 Force max component initial, final = 0.422866 1.45837e-06 Final line search alpha, max atom move = 1 1.45837e-06 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53396 | 0.53396 | 0.53396 | 0.0 | 79.87 Neigh | 0.076756 | 0.076756 | 0.076756 | 0.0 | 11.48 Comm | 0.01786 | 0.01786 | 0.01786 | 0.0 | 2.67 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.01 Modify | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 0.06 Other | | 0.03954 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 112 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 : 1397931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397931 -379.9081 -379.9081 -84.06225 294.61529 -39.078506 -507.72353 -379.9081 0 1398000 -379.9101 -379.9101 24.503572 48.373602 28.770638 -3.6335227 -379.9101 0 1398100 -379.91013 -379.91013 -1.5657475 0.9960348 -3.9758119 -1.7174655 -379.91013 0 1398200 -379.91013 -379.91013 -0.12265824 1.664952 0.82261638 -2.8555431 -379.91013 0 1398300 -379.91013 -379.91013 2.6083631 2.1141552 2.6908126 3.0201215 -379.91013 0 1398400 -379.91013 -379.91013 -0.0008364573 0.027497122 -0.0052493749 -0.024757119 -379.91013 0 1398500 -379.91013 -379.91013 4.1098051e-06 -4.6442387e-06 -3.3904661e-05 5.0878315e-05 -379.91013 0 1398600 -379.91013 -379.91013 -3.1630198e-06 -2.0280957e-06 9.335148e-07 -8.3944786e-06 -379.91013 0 1398700 -379.91013 -379.91013 -1.139032e-08 -1.348562e-08 -1.2673284e-08 -8.0120575e-09 -379.91013 0 1398800 -379.91013 -379.91013 -1.3770121e-08 -1.9075025e-08 -1.134639e-08 -1.0888949e-08 -379.91013 0 1398805 -379.91013 -379.91013 1.6004789e-08 1.4243943e-08 -1.6343543e-09 3.5404779e-08 -379.91013 0 Loop time of 1.46489 on 1 procs for 874 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.908103173 -379.910131315 -379.910131315 Force two-norm initial, final = 0.532183 3.37496e-11 Force max component initial, final = 0.443635 3.09407e-11 Final line search alpha, max atom move = 1 3.09407e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2962 | 1.2962 | 1.2962 | 0.0 | 88.48 Neigh | 0.038446 | 0.038446 | 0.038446 | 0.0 | 2.62 Comm | 0.03356 | 0.03356 | 0.03356 | 0.0 | 2.29 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.01 Modify | 0.00088263 | 0.00088263 | 0.00088263 | 0.0 | 0.06 Other | | 0.09559 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1398805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398805 -380.02733 -380.02733 -7.6888668 467.56816 -57.337993 -433.29677 -380.02733 0 1398900 -380.02871 -380.02871 -13.811968 -36.997232 -31.972521 27.533851 -380.02871 0 1399000 -380.02872 -380.02872 -4.5251474 -5.0825735 -2.7112025 -5.7816664 -380.02872 0 1399100 -380.02872 -380.02872 3.7545272 2.5977365 5.5395219 3.1263232 -380.02872 0 1399200 -380.02872 -380.02872 0.0042230619 0.011356404 -0.064082516 0.065395297 -380.02872 0 1399300 -380.02872 -380.02872 -0.046219985 -0.014943028 -0.051629025 -0.072087901 -380.02872 0 1399400 -380.02872 -380.02872 0.0011299933 0.0032131423 -0.0056214212 0.0057982587 -380.02872 0 1399500 -380.02872 -380.02872 7.5706481e-05 -3.8642159e-05 9.4367899e-05 0.0001713937 -380.02872 0 1399600 -380.02872 -380.02872 2.6112808e-07 -3.5250798e-06 3.1416669e-06 1.1667972e-06 -380.02872 0 1399697 -380.02872 -380.02872 6.8465537e-09 8.392254e-09 9.6327101e-09 2.514697e-09 -380.02872 0 Loop time of 1.55578 on 1 procs for 892 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.027325005 -380.028723836 -380.028723836 Force two-norm initial, final = 0.571594 1.65043e-11 Force max component initial, final = 0.408473 8.41573e-12 Final line search alpha, max atom move = 1 8.41573e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3636 | 1.3636 | 1.3636 | 0.0 | 87.65 Neigh | 0.051563 | 0.051563 | 0.051563 | 0.0 | 3.31 Comm | 0.036547 | 0.036547 | 0.036547 | 0.0 | 2.35 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00093985 | 0.00093985 | 0.00093985 | 0.0 | 0.06 Other | | 0.103 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1399697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399697 -380.13887 -380.13887 31.147015 479.46935 -75.311914 -310.71639 -380.13887 0 1399700 -380.13899 -380.13899 -44.173925 -68.17847 87.2844 -151.6277 -380.13899 0 1399800 -380.13958 -380.13958 -0.50644758 -2.6086165 3.682577 -2.5933033 -380.13958 0 1399900 -380.13959 -380.13959 1.4654473 2.2622413 0.97149255 1.1626082 -380.13959 0 1400000 -380.13959 -380.13959 0.013953679 -0.045562504 0.0577473 0.02967624 -380.13959 0 1400100 -380.13959 -380.13959 0.011523887 0.0030162687 0.010601256 0.020954137 -380.13959 0 1400200 -380.13959 -380.13959 -0.00087896437 0.00087279579 0.014330474 -0.017840163 -380.13959 0 1400300 -380.13959 -380.13959 -0.0003593879 -8.8310453e-05 0.00025487306 -0.0012447263 -380.13959 0 1400400 -380.13959 -380.13959 -9.7614776e-05 -5.5548195e-05 -8.6190313e-05 -0.00015110582 -380.13959 0 1400500 -380.13959 -380.13959 4.9006468e-07 5.7929053e-07 9.1355093e-07 -2.2647411e-08 -380.13959 0 1400600 -380.13959 -380.13959 2.438845e-08 3.8650979e-08 2.9942579e-08 4.5717921e-09 -380.13959 0 1400676 -380.13959 -380.13959 1.7367571e-08 -3.1901398e-09 3.1323457e-08 2.3969395e-08 -380.13959 0 Loop time of 1.66686 on 1 procs for 979 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.138867338 -380.139586197 -380.139586197 Force two-norm initial, final = 0.510807 3.60869e-11 Force max component initial, final = 0.418838 2.73662e-11 Final line search alpha, max atom move = 1 2.73662e-11 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4806 | 1.4806 | 1.4806 | 0.0 | 88.83 Neigh | 0.034545 | 0.034545 | 0.034545 | 0.0 | 2.07 Comm | 0.038359 | 0.038359 | 0.038359 | 0.0 | 2.30 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.001029 | 0.001029 | 0.001029 | 0.0 | 0.06 Other | | 0.1121 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 1400676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400676 -380.2351 -380.2351 42.497941 394.33707 -78.44593 -188.39732 -380.2351 0 1400700 -380.23535 -380.23535 30.99489 22.532393 35.857523 34.594755 -380.23535 0 1400800 -380.23537 -380.23537 -1.5267505 2.7556718 -2.9924063 -4.3435171 -380.23537 0 1400900 -380.23537 -380.23537 0.40279787 0.35508898 0.56953783 0.28376682 -380.23537 0 1401000 -380.23537 -380.23537 0.011080383 0.020035523 0.086597774 -0.073392149 -380.23537 0 1401100 -380.23537 -380.23537 -0.0039181679 -0.0025195959 -0.0050252553 -0.0042096523 -380.23537 0 1401127 -380.23537 -380.23537 8.6528818e-05 0.00012746955 8.4201029e-05 4.7915877e-05 -380.23537 0 Loop time of 0.828482 on 1 procs for 451 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.235097655 -380.235368085 -380.235368085 Force two-norm initial, final = 0.391147 9.58882e-07 Force max component initial, final = 0.344465 2.18242e-07 Final line search alpha, max atom move = 1 2.18242e-07 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70665 | 0.70665 | 0.70665 | 0.0 | 85.30 Neigh | 0.045983 | 0.045983 | 0.045983 | 0.0 | 5.55 Comm | 0.020275 | 0.020275 | 0.020275 | 0.0 | 2.45 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.06 Other | | 0.055 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1401127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401127 -380.31262 -380.31262 43.923586 322.06351 -44.054326 -146.23843 -380.31262 0 1401200 -380.31275 -380.31275 -1.0418334 1.5851227 -4.0400682 -0.67055486 -380.31275 0 1401300 -380.31275 -380.31275 0.015360801 -0.001712266 0.059989989 -0.01219532 -380.31275 0 1401400 -380.31275 -380.31275 0.032491075 -0.0074242989 0.063902369 0.040995154 -380.31275 0 1401500 -380.31275 -380.31275 -7.2930657e-05 0.00014994596 -0.00028401712 -8.4720808e-05 -380.31275 0 1401600 -380.31275 -380.31275 8.5679276e-08 5.4117068e-09 2.055125e-07 4.6113624e-08 -380.31275 0 1401700 -380.31275 -380.31275 -5.2749842e-09 -5.7437866e-09 -9.2751972e-09 -8.0596864e-10 -380.31275 0 1401724 -380.31275 -380.31275 -6.0405656e-10 -2.3997195e-09 -2.6107582e-09 3.198308e-09 -380.31275 0 Loop time of 0.995744 on 1 procs for 597 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.312622591 -380.312749523 -380.312749523 Force two-norm initial, final = 0.312632 5.91277e-12 Force max component initial, final = 0.281335 2.79419e-12 Final line search alpha, max atom move = 1 2.79419e-12 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89118 | 0.89118 | 0.89118 | 0.0 | 89.50 Neigh | 0.014417 | 0.014417 | 0.014417 | 0.0 | 1.45 Comm | 0.02249 | 0.02249 | 0.02249 | 0.0 | 2.26 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 0.07 Other | | 0.06688 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 1401724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401724 -380.37128 -380.37128 20.699972 225.5772 6.3993452 -169.87663 -380.37128 0 1401800 -380.37139 -380.37139 5.0378249 -2.0809046 9.021594 8.1727852 -380.37139 0 1401900 -380.37139 -380.37139 -0.86986377 -0.088112032 -1.4254509 -1.0960284 -380.37139 0 1402000 -380.37139 -380.37139 -0.07407843 -0.11437817 -0.065322508 -0.04253461 -380.37139 0 1402100 -380.37139 -380.37139 -2.6093251e-05 -0.00010313635 -0.0001962077 0.0002210643 -380.37139 0 1402200 -380.37139 -380.37139 5.6164757e-08 1.037668e-07 -1.3103187e-07 1.9575934e-07 -380.37139 0 1402300 -380.37139 -380.37139 2.868489e-08 4.3117304e-08 2.1919115e-08 2.1018252e-08 -380.37139 0 1402356 -380.37139 -380.37139 8.619412e-09 -6.4211862e-09 2.2066838e-08 1.0212585e-08 -380.37139 0 Loop time of 1.10632 on 1 procs for 632 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.37127501 -380.371390698 -380.371390698 Force two-norm initial, final = 0.247884 2.22942e-11 Force max component initial, final = 0.197053 1.92772e-11 Final line search alpha, max atom move = 1 1.92772e-11 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98643 | 0.98643 | 0.98643 | 0.0 | 89.16 Neigh | 0.017489 | 0.017489 | 0.017489 | 0.0 | 1.58 Comm | 0.025506 | 0.025506 | 0.025506 | 0.0 | 2.31 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.06 Other | | 0.07606 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1402356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402356 -380.41165 -380.41165 -4.9104256 103.14782 62.245104 -180.1242 -380.41165 0 1402400 -380.41175 -380.41175 2.6375642 6.9410736 -2.3178812 3.2895001 -380.41175 0 1402500 -380.41176 -380.41176 0.74416104 -1.3647702 -0.59133001 4.1885833 -380.41176 0 1402600 -380.41176 -380.41176 0.17169152 -0.17746257 -0.2002792 0.89281635 -380.41176 0 1402700 -380.41176 -380.41176 0.014353951 0.012046889 0.016142824 0.014872141 -380.41176 0 1402800 -380.41176 -380.41176 0.0021065297 0.0033706271 0.007681961 -0.0047329989 -380.41176 0 1402900 -380.41176 -380.41176 -2.3873727e-06 -4.3911211e-06 -8.0814506e-06 5.3104537e-06 -380.41176 0 1403000 -380.41176 -380.41176 9.2150846e-06 1.8638555e-05 2.9208017e-06 6.0858974e-06 -380.41176 0 1403100 -380.41176 -380.41176 -2.592734e-07 -2.6559029e-07 -2.922029e-07 -2.2002701e-07 -380.41176 0 1403182 -380.41176 -380.41176 -2.288159e-08 2.4514665e-09 3.0620801e-09 -7.4158317e-08 -380.41176 0 Loop time of 1.38179 on 1 procs for 826 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.411646134 -380.411762085 -380.411762085 Force two-norm initial, final = 0.190848 6.53218e-11 Force max component initial, final = 0.157347 6.47874e-11 Final line search alpha, max atom move = 1 6.47874e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.23 | 1.23 | 1.23 | 0.0 | 89.01 Neigh | 0.026936 | 0.026936 | 0.026936 | 0.0 | 1.95 Comm | 0.03164 | 0.03164 | 0.03164 | 0.0 | 2.29 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.00086689 | 0.00086689 | 0.00086689 | 0.0 | 0.06 Other | | 0.09219 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 1403182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403182 -380.43356 -380.43356 -12.80402 -17.687712 120.68658 -141.41093 -380.43356 0 1403200 -380.43363 -380.43363 19.099124 10.489617 22.537975 24.269781 -380.43363 0 1403300 -380.43365 -380.43365 -2.7548818 0.23983926 -0.91913689 -7.5853478 -380.43365 0 1403400 -380.43365 -380.43365 -0.089670292 -0.47177369 0.1061695 0.096593311 -380.43365 0 1403500 -380.43365 -380.43365 -0.021115535 -0.027690284 -0.029221487 -0.0064348346 -380.43365 0 1403600 -380.43365 -380.43365 -0.0034090227 -0.0035358812 -0.0037085987 -0.0029825881 -380.43365 0 1403700 -380.43365 -380.43365 -5.2716988e-07 2.36559e-06 2.0906824e-06 -6.0377821e-06 -380.43365 0 1403740 -380.43365 -380.43365 -2.3436483e-07 -2.4978538e-07 -1.2576444e-07 -3.2754466e-07 -380.43365 0 Loop time of 0.952933 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 = -380.433564771 -380.433645752 -380.433645752 Force two-norm initial, final = 0.164497 5.50317e-10 Force max component initial, final = 0.123526 2.86139e-10 Final line search alpha, max atom move = 1 2.86139e-10 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84625 | 0.84625 | 0.84625 | 0.0 | 88.81 Neigh | 0.019841 | 0.019841 | 0.019841 | 0.0 | 2.08 Comm | 0.022065 | 0.022065 | 0.022065 | 0.0 | 2.32 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.06 Other | | 0.06408 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35982 ave 35982 max 35982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35982 Ave neighs/atom = 310.19 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1403740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403740 -380.43617 -380.43617 -6.6522804 -130.1015 178.72885 -68.584191 -380.43617 0 1403800 -380.43621 -380.43621 -3.3847817 5.1820375 -6.4804553 -8.8559272 -380.43621 0 1403900 -380.43621 -380.43621 2.4965515 1.7763583 1.8279068 3.8853895 -380.43621 0 1404000 -380.43621 -380.43621 -0.23711696 -0.21377219 -0.23666324 -0.26091545 -380.43621 0 1404100 -380.43621 -380.43621 -0.074535554 -0.078089053 -0.075286699 -0.070230909 -380.43621 0 1404200 -380.43621 -380.43621 0.0003831143 0.00047026521 0.00065390437 2.5173311e-05 -380.43621 0 1404300 -380.43621 -380.43621 7.0002504e-07 8.8380805e-07 5.6664955e-07 6.4961751e-07 -380.43621 0 1404400 -380.43621 -380.43621 5.8070954e-11 -5.3527655e-09 -2.7679478e-09 8.2949261e-09 -380.43621 0 1404419 -380.43621 -380.43621 1.0961009e-09 2.2072717e-09 -2.6196911e-09 3.7007222e-09 -380.43621 0 Loop time of 1.15711 on 1 procs for 679 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.436168775 -380.436212262 -380.436212262 Force two-norm initial, final = 0.202683 6.88743e-12 Force max component initial, final = 0.15612 3.23269e-12 Final line search alpha, max atom move = 1 3.23269e-12 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0401 | 1.0401 | 1.0401 | 0.0 | 89.89 Neigh | 0.011175 | 0.011175 | 0.011175 | 0.0 | 0.97 Comm | 0.026299 | 0.026299 | 0.026299 | 0.0 | 2.27 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.06 Other | | 0.07867 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35978 ave 35978 max 35978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35978 Ave neighs/atom = 310.155 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 : 1404419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404419 -380.41818 -380.41818 9.2187722 -217.27029 223.21556 21.711051 -380.41818 0 1404500 -380.41822 -380.41822 -0.60856255 -0.53980276 -0.49087588 -0.79500902 -380.41822 0 1404600 -380.41822 -380.41822 -0.47100018 -0.7589731 -0.29611564 -0.35791182 -380.41822 0 1404700 -380.41822 -380.41822 -0.65030728 -0.26635336 -1.0260586 -0.65850983 -380.41822 0 1404800 -380.41822 -380.41822 -0.028863537 0.068934747 -0.085092558 -0.0704328 -380.41822 0 1404900 -380.41822 -380.41822 0.00088231441 0.0010300449 0.002889059 -0.0012721607 -380.41822 0 1405000 -380.41822 -380.41822 0.0030479633 0.0032165254 0.0047316056 0.001195759 -380.41822 0 1405100 -380.41822 -380.41822 7.4478278e-05 -0.00010782547 0.00014118481 0.00019007549 -380.41822 0 1405200 -380.41822 -380.41822 5.7420267e-08 7.6561507e-07 -6.9417593e-07 1.0082166e-07 -380.41822 0 1405300 -380.41822 -380.41822 -3.1720151e-08 -7.7496638e-08 -1.6606291e-08 -1.0575235e-09 -380.41822 0 1405369 -380.41822 -380.41822 5.4459905e-09 6.4880166e-09 4.5832029e-09 5.2667518e-09 -380.41822 0 Loop time of 1.55184 on 1 procs for 950 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.418179331 -380.418220496 -380.418220496 Force two-norm initial, final = 0.27287 8.58226e-12 Force max component initial, final = 0.194976 5.66823e-12 Final line search alpha, max atom move = 1 5.66823e-12 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4091 | 1.4091 | 1.4091 | 0.0 | 90.80 Neigh | 0.0024369 | 0.0024369 | 0.0024369 | 0.0 | 0.16 Comm | 0.034282 | 0.034282 | 0.034282 | 0.0 | 2.21 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.00095344 | 0.00095344 | 0.00095344 | 0.0 | 0.06 Other | | 0.1048 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35994 ave 35994 max 35994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35994 Ave neighs/atom = 310.293 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1405369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405369 -380.37828 -380.37828 27.400472 -272.46304 238.06573 116.59873 -380.37828 0 1405400 -380.37835 -380.37835 15.969183 24.455588 21.781862 1.6700978 -380.37835 0 1405500 -380.37835 -380.37835 0.0060913978 0.11483895 0.22170063 -0.31826538 -380.37835 0 1405600 -380.37835 -380.37835 0.14855156 0.18349905 0.14795608 0.11419956 -380.37835 0 1405700 -380.37835 -380.37835 0.00039034756 -0.00024751143 0.00089149919 0.0005270549 -380.37835 0 1405751 -380.37835 -380.37835 -1.8557314e-05 0.00021458728 -0.00053861906 0.00026835984 -380.37835 0 Loop time of 0.615651 on 1 procs for 382 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 = -380.378277045 -380.378353416 -380.378353416 Force two-norm initial, final = 0.332286 7.41844e-07 Force max component initial, final = 0.237994 4.70402e-07 Final line search alpha, max atom move = 1 4.70402e-07 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55707 | 0.55707 | 0.55707 | 0.0 | 90.48 Neigh | 0.0036459 | 0.0036459 | 0.0036459 | 0.0 | 0.59 Comm | 0.013601 | 0.013601 | 0.013601 | 0.0 | 2.21 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.06 Other | | 0.04089 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 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 : 1405751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405751 -380.31669 -380.31669 24.976648 -337.76078 201.803 210.88773 -380.31669 0 1405800 -380.31685 -380.31685 -2.6227111 19.38215 3.8942484 -31.144532 -380.31685 0 1405900 -380.31685 -380.31685 -0.98462872 -0.90141568 -0.39475341 -1.6577171 -380.31685 0 1406000 -380.31685 -380.31685 0.049486254 -0.060904226 0.013299764 0.19606322 -380.31685 0 1406100 -380.31685 -380.31685 0.041286627 0.027902273 -6.1307797e-05 0.096018917 -380.31685 0 1406200 -380.31685 -380.31685 0.00072994992 0.0018722213 -4.3319176e-05 0.0003609477 -380.31685 0 1406300 -380.31685 -380.31685 3.4292873e-05 6.3981219e-05 3.2728066e-05 6.1693344e-06 -380.31685 0 1406400 -380.31685 -380.31685 2.8418931e-06 1.8202441e-06 2.9079884e-06 3.7974468e-06 -380.31685 0 1406500 -380.31685 -380.31685 -2.09165e-08 -4.532842e-08 -1.3058524e-08 -4.362556e-09 -380.31685 0 1406568 -380.31685 -380.31685 -1.2018527e-09 -5.8367106e-09 1.4567538e-09 7.7439864e-10 -380.31685 0 Loop time of 1.38794 on 1 procs for 817 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.316691181 -380.316853096 -380.316853096 Force two-norm initial, final = 0.390892 6.24334e-12 Force max component initial, final = 0.295037 5.09985e-12 Final line search alpha, max atom move = 1 5.09985e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2415 | 1.2415 | 1.2415 | 0.0 | 89.45 Neigh | 0.020748 | 0.020748 | 0.020748 | 0.0 | 1.49 Comm | 0.031436 | 0.031436 | 0.031436 | 0.0 | 2.26 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00084066 | 0.00084066 | 0.00084066 | 0.0 | 0.06 Other | | 0.09326 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35994 ave 35994 max 35994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35994 Ave neighs/atom = 310.293 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 : 1406568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406568 -380.38375 -380.38375 -112.95434 -92.659326 213.48754 -459.69125 -380.38375 0 1406600 -380.38442 -380.38442 -4.4058917 -15.371857 -12.886523 15.040705 -380.38442 0 1406700 -380.3845 -380.3845 0.64913858 0.1590501 -6.0901501 7.8785158 -380.3845 0 1406800 -380.3845 -380.3845 -0.012069113 -0.15009945 -0.038588166 0.15248027 -380.3845 0 1406900 -380.3845 -380.3845 -0.056429079 -0.10097775 -0.053592507 -0.014716976 -380.3845 0 1407000 -380.3845 -380.3845 6.5326093e-06 2.8200014e-05 1.9532748e-05 -2.8134935e-05 -380.3845 0 1407014 -380.3845 -380.3845 4.4234086e-07 1.0550396e-06 3.3252248e-06 -3.0532419e-06 -380.3845 0 Loop time of 0.796376 on 1 procs for 446 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 = -380.383746463 -380.384500556 -380.384500556 Force two-norm initial, final = 0.458167 1.78346e-08 Force max component initial, final = 0.401552 4.2045e-09 Final line search alpha, max atom move = 1 4.2045e-09 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68639 | 0.68639 | 0.68639 | 0.0 | 86.19 Neigh | 0.03767 | 0.03767 | 0.03767 | 0.0 | 4.73 Comm | 0.019681 | 0.019681 | 0.019681 | 0.0 | 2.47 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.06 Other | | 0.05208 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35982 ave 35982 max 35982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35982 Ave neighs/atom = 310.19 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 : 1407014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407014 -380.31398 -380.31398 -15.399356 -430.0451 118.2414 265.60563 -380.31398 0 1407100 -380.31421 -380.31421 -1.6387833 2.7208696 -2.5659464 -5.0712732 -380.31421 0 1407200 -380.31421 -380.31421 -4.0997306 -2.257803 -1.8305251 -8.2108639 -380.31421 0 1407300 -380.31421 -380.31421 0.75303981 1.2618077 1.8351659 -0.83785411 -380.31421 0 1407400 -380.31421 -380.31421 0.21128671 0.50458359 0.028205435 0.10107111 -380.31421 0 1407500 -380.31421 -380.31421 0.0027772019 0.015227256 0.00046175748 -0.0073574081 -380.31421 0 1407600 -380.31421 -380.31421 0.00039243448 0.00045997443 0.00054524594 0.00017208309 -380.31421 0 1407700 -380.31421 -380.31421 -1.143646e-06 4.4470247e-05 -0.00012926025 8.1359066e-05 -380.31421 0 1407800 -380.31421 -380.31421 9.2281701e-08 2.1770794e-07 1.7973732e-07 -1.2060016e-07 -380.31421 0 1407878 -380.31421 -380.31421 1.9254974e-08 3.9872271e-08 3.3145511e-08 -1.525286e-08 -380.31421 0 Loop time of 1.49286 on 1 procs for 864 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.313975471 -380.314214674 -380.314214674 Force two-norm initial, final = 0.454841 4.74558e-11 Force max component initial, final = 0.375624 3.48364e-11 Final line search alpha, max atom move = 1 3.48364e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3384 | 1.3384 | 1.3384 | 0.0 | 89.66 Neigh | 0.017527 | 0.017527 | 0.017527 | 0.0 | 1.17 Comm | 0.033497 | 0.033497 | 0.033497 | 0.0 | 2.24 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00090456 | 0.00090456 | 0.00090456 | 0.0 | 0.06 Other | | 0.1023 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35982 ave 35982 max 35982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35982 Ave neighs/atom = 310.19 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 : 1407878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407878 -380.23075 -380.23075 5.8435083 -447.31292 59.302327 405.54112 -380.23075 0 1407900 -380.2313 -380.2313 1.9186101 2.6518894 -1.9021419 5.0060828 -380.2313 0 1408000 -380.23135 -380.23135 -11.626676 -3.4253151 -6.274503 -25.18021 -380.23135 0 1408100 -380.23135 -380.23135 -0.28010056 -0.15688232 -0.23517107 -0.44824831 -380.23135 0 1408200 -380.23135 -380.23135 -0.56611238 -0.3824886 -0.82947555 -0.48637301 -380.23135 0 1408300 -380.23135 -380.23135 0.056678219 -0.062537827 0.089346521 0.14322596 -380.23135 0 1408400 -380.23135 -380.23135 0.00090798931 0.0025711099 0.00047214593 -0.00031928794 -380.23135 0 1408500 -380.23135 -380.23135 3.1675996e-06 1.665993e-05 -6.3108988e-06 -8.4623279e-07 -380.23135 0 1408600 -380.23135 -380.23135 7.3068378e-08 6.1425441e-08 7.1413734e-08 8.6365957e-08 -380.23135 0 1408700 -380.23135 -380.23135 1.0981404e-09 -1.2311639e-09 5.3722932e-09 -8.4670813e-10 -380.23135 0 1408762 -380.23135 -380.23135 -3.1000149e-10 3.8274593e-09 8.3295876e-10 -5.5904225e-09 -380.23135 0 Loop time of 1.52912 on 1 procs for 884 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.230749096 -380.231352403 -380.231352403 Force two-norm initial, final = 0.534774 6.24625e-12 Force max component initial, final = 0.390702 4.88185e-12 Final line search alpha, max atom move = 1 4.88185e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3372 | 1.3372 | 1.3372 | 0.0 | 87.45 Neigh | 0.054634 | 0.054634 | 0.054634 | 0.0 | 3.57 Comm | 0.035848 | 0.035848 | 0.035848 | 0.0 | 2.34 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.0009141 | 0.0009141 | 0.0009141 | 0.0 | 0.06 Other | | 0.1003 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5954 ave 5954 max 5954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35982 ave 35982 max 35982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35982 Ave neighs/atom = 310.19 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 : 1408762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408762 -380.14288 -380.14288 63.171323 -354.75347 42.106052 502.16138 -380.14288 0 1408800 -380.14387 -380.14387 0.1353363 -0.48953263 -5.8691643 6.7647059 -380.14387 0 1408900 -380.14391 -380.14391 4.2918474 3.3930008 4.8941803 4.588361 -380.14391 0 1409000 -380.14391 -380.14391 -0.48964449 -0.50551202 -0.25927946 -0.70414198 -380.14391 0 1409100 -380.14391 -380.14391 -0.13038726 -0.08873833 -0.16301057 -0.13941289 -380.14391 0 1409200 -380.14391 -380.14391 0.058037872 0.021695174 0.14908429 0.0033341546 -380.14391 0 1409300 -380.14391 -380.14391 0.0020605123 0.0080526346 -0.026778408 0.02490731 -380.14391 0 1409400 -380.14391 -380.14391 -0.0094750952 -0.0093428186 -0.00075786247 -0.018324604 -380.14391 0 1409500 -380.14391 -380.14391 -2.0884268e-05 0.00080987012 -0.00059175848 -0.00028076445 -380.14391 0 1409600 -380.14391 -380.14391 1.7740978e-07 1.9624786e-07 2.8773999e-07 4.8241503e-08 -380.14391 0 1409673 -380.14391 -380.14391 -3.7544727e-09 -5.5541909e-09 -3.3562868e-09 -2.3529404e-09 -380.14391 0 Loop time of 1.56809 on 1 procs for 911 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.142876906 -380.143913119 -380.143913119 Force two-norm initial, final = 0.548046 7.72386e-12 Force max component initial, final = 0.438612 4.85266e-12 Final line search alpha, max atom move = 1 4.85266e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3882 | 1.3882 | 1.3882 | 0.0 | 88.53 Neigh | 0.038623 | 0.038623 | 0.038623 | 0.0 | 2.46 Comm | 0.036052 | 0.036052 | 0.036052 | 0.0 | 2.30 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.01 Modify | 0.00091434 | 0.00091434 | 0.00091434 | 0.0 | 0.06 Other | | 0.1041 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 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 : 1409673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409673 -380.06031 -380.06031 116.65588 -207.17887 52.616323 504.53017 -380.06031 0 1409700 -380.06139 -380.06139 8.0727808 9.2173626 8.4185711 6.5824086 -380.06139 0 1409800 -380.06148 -380.06148 3.7091502 0.85234158 4.8767567 5.3983524 -380.06148 0 1409900 -380.06148 -380.06148 -0.26432521 -0.26014291 -0.26331236 -0.26952034 -380.06148 0 1410000 -380.06148 -380.06148 0.0026981818 0.0034705502 0.014204475 -0.0095804801 -380.06148 0 1410100 -380.06148 -380.06148 -0.0030977293 -0.0018768623 -0.0021684572 -0.0052478683 -380.06148 0 1410200 -380.06148 -380.06148 3.6161292e-05 5.3585058e-05 5.2238625e-05 2.6601924e-06 -380.06148 0 1410300 -380.06148 -380.06148 6.4721524e-08 4.5593328e-07 4.5301511e-07 -7.1478381e-07 -380.06148 0 1410400 -380.06148 -380.06148 2.7968833e-09 5.2384128e-09 -4.3925612e-09 7.5447985e-09 -380.06148 0 1410401 -380.06148 -380.06148 -3.1560814e-09 -2.4987185e-09 -4.8240436e-09 -2.1454821e-09 -380.06148 0 Loop time of 1.26787 on 1 procs for 728 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.060305824 -380.061476608 -380.061476608 Force two-norm initial, final = 0.492084 5.4624e-12 Force max component initial, final = 0.440705 4.21422e-12 Final line search alpha, max atom move = 1 4.21422e-12 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1174 | 1.1174 | 1.1174 | 0.0 | 88.13 Neigh | 0.035582 | 0.035582 | 0.035582 | 0.0 | 2.81 Comm | 0.029414 | 0.029414 | 0.029414 | 0.0 | 2.32 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.06 Other | | 0.08455 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 1410401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410401 -379.99041 -379.99041 76.78403 -217.43691 55.843723 391.94527 -379.99041 0 1410500 -379.9912 -379.9912 -3.2897481 -3.9074076 -6.1078163 0.14597954 -379.9912 0 1410600 -379.99121 -379.99121 0.2285492 0.53294492 -0.19317239 0.34587508 -379.99121 0 1410700 -379.99121 -379.99121 -0.19500549 -0.62119725 0.19835961 -0.16217883 -379.99121 0 1410800 -379.99121 -379.99121 -0.1538584 -0.21578782 -0.06633738 -0.17945 -379.99121 0 1410900 -379.99121 -379.99121 -0.0020134894 -0.0024291781 -0.0018924091 -0.001718881 -379.99121 0 1411000 -379.99121 -379.99121 -0.0001376184 0.00015785154 -0.0009509018 0.00038019507 -379.99121 0 1411100 -379.99121 -379.99121 -1.8461481e-06 -2.5403525e-06 -1.172341e-06 -1.8257507e-06 -379.99121 0 1411200 -379.99121 -379.99121 -2.623347e-09 9.6746746e-09 -9.8739563e-09 -7.6707592e-09 -379.99121 0 1411300 -379.99121 -379.99121 1.2490736e-08 2.3389638e-08 8.6511871e-09 5.4313835e-09 -379.99121 0 1411316 -379.99121 -379.99121 -6.5731732e-09 -3.1493548e-09 -3.5666755e-09 -1.3003489e-08 -379.99121 0 Loop time of 1.57582 on 1 procs for 915 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.990414028 -379.991208142 -379.991208142 Force two-norm initial, final = 0.405993 1.24325e-11 Force max component initial, final = 0.342396 1.13583e-11 Final line search alpha, max atom move = 1 1.13583e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4045 | 1.4045 | 1.4045 | 0.0 | 89.13 Neigh | 0.028973 | 0.028973 | 0.028973 | 0.0 | 1.84 Comm | 0.035704 | 0.035704 | 0.035704 | 0.0 | 2.27 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.01 Modify | 0.00095224 | 0.00095224 | 0.00095224 | 0.0 | 0.06 Other | | 0.1055 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 1411316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411316 -379.93549 -379.93549 -15.791265 -325.61888 42.985792 235.25929 -379.93549 0 1411400 -379.93581 -379.93581 -1.4659944 -4.6352175 -6.1387444 6.3759786 -379.93581 0 1411500 -379.93581 -379.93581 -0.28190361 -0.25808572 -0.28893843 -0.29868669 -379.93581 0 1411600 -379.93581 -379.93581 -0.035107388 0.32910845 -0.22559826 -0.20883236 -379.93581 0 1411700 -379.93581 -379.93581 -0.0081228781 -0.029614449 -0.004375497 0.0096213118 -379.93581 0 1411800 -379.93581 -379.93581 6.4829242e-05 6.2401277e-05 6.2815681e-05 6.9270767e-05 -379.93581 0 1411900 -379.93581 -379.93581 4.3024704e-09 1.9363211e-08 -1.2394959e-07 1.1749379e-07 -379.93581 0 1412000 -379.93581 -379.93581 3.8854674e-08 6.1282725e-08 -5.5183329e-09 6.0799629e-08 -379.93581 0 1412100 -379.93581 -379.93581 2.7231292e-09 -5.8580047e-09 2.1907121e-09 1.183668e-08 -379.93581 0 1412123 -379.93581 -379.93581 4.9485921e-09 9.0559234e-09 5.2683222e-09 5.2153058e-10 -379.93581 0 Loop time of 1.36736 on 1 procs for 807 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.935486483 -379.93581237 -379.93581237 Force two-norm initial, final = 0.357845 9.42866e-12 Force max component initial, final = 0.284474 7.91308e-12 Final line search alpha, max atom move = 1 7.91308e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2254 | 1.2254 | 1.2254 | 0.0 | 89.62 Neigh | 0.01891 | 0.01891 | 0.01891 | 0.0 | 1.38 Comm | 0.030828 | 0.030828 | 0.030828 | 0.0 | 2.25 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00080132 | 0.00080132 | 0.00080132 | 0.0 | 0.06 Other | | 0.09123 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 1412123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412123 -379.89821 -379.89821 -35.651048 -254.51393 20.68965 126.87114 -379.89821 0 1412200 -379.89831 -379.89831 1.1319637 6.2491564 -0.039992316 -2.8132731 -379.89831 0 1412300 -379.89831 -379.89831 -0.023207767 0.1827304 -0.34433322 0.091979516 -379.89831 0 1412400 -379.89831 -379.89831 -0.031962158 -0.091642207 -0.032439273 0.028195006 -379.89831 0 1412500 -379.89831 -379.89831 0.039531516 -0.01184237 0.15504703 -0.024610108 -379.89831 0 1412600 -379.89831 -379.89831 -4.9164261e-06 -0.00029873361 -0.0021190277 0.002403012 -379.89831 0 1412700 -379.89831 -379.89831 -5.2179384e-05 -4.5584364e-05 -5.1495584e-05 -5.9458203e-05 -379.89831 0 1412800 -379.89831 -379.89831 3.2471363e-07 -1.715134e-06 5.3994713e-07 2.1493278e-06 -379.89831 0 1412820 -379.89831 -379.89831 -1.323701e-06 -2.3110664e-06 1.1951031e-06 -2.8551397e-06 -379.89831 0 Loop time of 1.19803 on 1 procs for 697 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.89821187 -379.898311489 -379.898311489 Force two-norm initial, final = 0.250913 3.53178e-09 Force max component initial, final = 0.222354 2.49412e-09 Final line search alpha, max atom move = 1 2.49412e-09 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0751 | 1.0751 | 1.0751 | 0.0 | 89.74 Neigh | 0.01529 | 0.01529 | 0.01529 | 0.0 | 1.28 Comm | 0.026697 | 0.026697 | 0.026697 | 0.0 | 2.23 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00074053 | 0.00074053 | 0.00074053 | 0.0 | 0.06 Other | | 0.08002 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5963 ave 5963 max 5963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 1412820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412820 -379.88242 -379.88242 -14.526236 -79.707031 -7.4805325 43.608855 -379.88242 0 1412900 -379.88243 -379.88243 1.5474031 0.93419584 0.78865563 2.919358 -379.88243 0 1413000 -379.88243 -379.88243 0.30490193 0.093468238 0.18727076 0.6339668 -379.88243 0 1413100 -379.88243 -379.88243 0.0011407775 0.0080668339 0.0033684853 -0.0080129867 -379.88243 0 1413200 -379.88243 -379.88243 5.1430911e-06 4.7065837e-05 -9.9008082e-05 6.7371519e-05 -379.88243 0 1413300 -379.88243 -379.88243 3.3279031e-09 -3.5098803e-10 4.3902686e-09 5.9444286e-09 -379.88243 0 1413398 -379.88243 -379.88243 -8.9813458e-11 -1.8429742e-09 2.2124365e-09 -6.3890264e-10 -379.88243 0 Loop time of 1.00258 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 = -379.882421447 -379.882430944 -379.882430944 Force two-norm initial, final = 0.0800873 6.15515e-12 Force max component initial, final = 0.0696344 1.93282e-12 Final line search alpha, max atom move = 1 1.93282e-12 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90821 | 0.90821 | 0.90821 | 0.0 | 90.59 Neigh | 0.0038028 | 0.0038028 | 0.0038028 | 0.0 | 0.38 Comm | 0.022115 | 0.022115 | 0.022115 | 0.0 | 2.21 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.06 Other | | 0.06773 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1413398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413398 -379.88999 -379.88999 10.068071 106.44102 -34.53601 -41.700798 -379.88999 0 1413400 -379.88999 -379.88999 10.242114 -2.1499321 9.4679324 23.408341 -379.88999 0 1413500 -379.89003 -379.89003 0.31599333 0.4994699 0.50846423 -0.059954131 -379.89003 0 1413600 -379.89003 -379.89003 0.41192289 0.74643205 0.26641245 0.22292417 -379.89003 0 1413700 -379.89003 -379.89003 0.011148258 0.013837969 0.02135662 -0.0017498152 -379.89003 0 1413800 -379.89003 -379.89003 0.0023645771 0.0015090582 0.0081485635 -0.0025638903 -379.89003 0 1413900 -379.89003 -379.89003 3.5751728e-06 -5.5272481e-06 1.4749098e-05 1.5036684e-06 -379.89003 0 1414000 -379.89003 -379.89003 1.1669167e-08 -5.1167536e-08 3.9530599e-08 4.6644438e-08 -379.89003 0 1414091 -379.89003 -379.89003 -1.2736483e-07 -1.8718282e-07 -9.8816975e-08 -9.6094707e-08 -379.89003 0 Loop time of 1.18727 on 1 procs for 693 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.889985921 -379.890026882 -379.890026882 Force two-norm initial, final = 0.106708 2.03738e-10 Force max component initial, final = 0.0929891 1.63516e-10 Final line search alpha, max atom move = 1 1.63516e-10 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0725 | 1.0725 | 1.0725 | 0.0 | 90.34 Neigh | 0.007771 | 0.007771 | 0.007771 | 0.0 | 0.65 Comm | 0.026268 | 0.026268 | 0.026268 | 0.0 | 2.21 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.06 Other | | 0.07984 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1414091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414091 -379.92037 -379.92037 3.889784 215.71842 -53.465114 -150.58396 -379.92037 0 1414100 -379.92055 -379.92055 29.198215 45.542493 0.6128982 41.439255 -379.92055 0 1414200 -379.92061 -379.92061 -2.1342177 1.4506 -4.440152 -3.413101 -379.92061 0 1414300 -379.92062 -379.92062 -0.061944376 0.25077883 0.15450782 -0.59111978 -379.92062 0 1414400 -379.92062 -379.92062 -0.0036431972 -0.010301398 -0.0049294775 0.0043012839 -379.92062 0 1414500 -379.92062 -379.92062 -0.00029982175 -0.00057832096 0.00011145924 -0.00043260353 -379.92062 0 1414600 -379.92062 -379.92062 -3.4722217e-07 9.6001454e-07 -8.8782257e-07 -1.1138585e-06 -379.92062 0 1414700 -379.92062 -379.92062 -5.4799791e-07 5.3503949e-08 -1.185476e-06 -5.1202171e-07 -379.92062 0 1414770 -379.92062 -379.92062 -3.3645221e-08 -3.5083737e-08 -3.9530218e-08 -2.6321708e-08 -379.92062 0 Loop time of 1.21073 on 1 procs for 679 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.920372845 -379.92061533 -379.92061533 Force two-norm initial, final = 0.239782 5.16386e-11 Force max component initial, final = 0.188455 3.45343e-11 Final line search alpha, max atom move = 1 3.45343e-11 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.079 | 1.079 | 1.079 | 0.0 | 89.12 Neigh | 0.022628 | 0.022628 | 0.022628 | 0.0 | 1.87 Comm | 0.027326 | 0.027326 | 0.027326 | 0.0 | 2.26 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.06 Other | | 0.08093 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 1414770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414770 -379.97251 -379.97251 -70.046285 153.13741 -61.511999 -301.76426 -379.97251 0 1414800 -379.97319 -379.97319 -24.684491 -13.104181 -70.029989 9.080697 -379.97319 0 1414900 -379.97327 -379.97327 0.29331972 2.339913 -1.1881036 -0.27185027 -379.97327 0 1415000 -379.97327 -379.97327 -0.12686208 2.404834 -2.5563998 -0.22902045 -379.97327 0 1415100 -379.97327 -379.97327 -0.1105998 0.10768495 -0.020201885 -0.41928247 -379.97327 0 1415200 -379.97327 -379.97327 -0.035595071 0.039784791 -0.0654728 -0.081097205 -379.97327 0 1415296 -379.97327 -379.97327 -0.001138138 -0.00044213894 -0.0035877657 0.00061549065 -379.97327 0 Loop time of 0.954366 on 1 procs for 526 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.972505834 -379.973271517 -379.973271517 Force two-norm initial, final = 0.312406 3.71425e-06 Force max component initial, final = 0.263616 3.1338e-06 Final line search alpha, max atom move = 1 3.1338e-06 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81623 | 0.81623 | 0.81623 | 0.0 | 85.53 Neigh | 0.055227 | 0.055227 | 0.055227 | 0.0 | 5.79 Comm | 0.022893 | 0.022893 | 0.022893 | 0.0 | 2.40 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.01 Modify | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.05 Other | | 0.0594 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 1415296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415296 -380.04528 -380.04528 -102.77544 151.20095 -56.081061 -403.44623 -380.04528 0 1415300 -380.04569 -380.04569 -554.68033 -734.73354 -153.67592 -775.63155 -380.04569 0 1415400 -380.04646 -380.04646 12.635996 10.045626 8.1551324 19.707229 -380.04646 0 1415500 -380.04649 -380.04649 -0.095572805 2.628367 -1.0910773 -1.824008 -380.04649 0 1415600 -380.04649 -380.04649 1.5465079 0.40312555 1.6681779 2.5682202 -380.04649 0 1415700 -380.04649 -380.04649 0.0028806535 0.0073258332 0.002057702 -0.00074157481 -380.04649 0 1415800 -380.04649 -380.04649 0.00013655603 -0.00017798969 0.00012267958 0.00046497821 -380.04649 0 1415900 -380.04649 -380.04649 1.8324961e-05 -1.5914268e-05 5.6873276e-05 1.4015874e-05 -380.04649 0 1416000 -380.04649 -380.04649 2.9414907e-09 -2.7036502e-08 1.5470211e-07 -1.1884114e-07 -380.04649 0 1416093 -380.04649 -380.04649 -8.6106411e-09 -1.6520425e-08 -1.2611843e-08 3.3003455e-09 -380.04649 0 Loop time of 1.43064 on 1 procs for 797 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.045281091 -380.046488443 -380.046488443 Force two-norm initial, final = 0.394167 2.02451e-11 Force max component initial, final = 0.352398 1.44263e-11 Final line search alpha, max atom move = 1 1.44263e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.221 | 1.221 | 1.221 | 0.0 | 85.35 Neigh | 0.086241 | 0.086241 | 0.086241 | 0.0 | 6.03 Comm | 0.03399 | 0.03399 | 0.03399 | 0.0 | 2.38 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.06 Other | | 0.08842 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 Neighbor list builds = 129 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1416093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416093 -380.13183 -380.13183 -22.805776 345.93995 -45.079407 -369.27787 -380.13183 0 1416100 -380.13245 -380.13245 41.726373 89.637313 81.023613 -45.481807 -380.13245 0 1416200 -380.13278 -380.13278 1.6184476 -6.4996564 8.2948872 3.0601121 -380.13278 0 1416300 -380.13278 -380.13278 2.3343547 3.2029652 -0.43935407 4.2394529 -380.13278 0 1416400 -380.13278 -380.13278 0.15153775 0.36849788 0.090865378 -0.0047500178 -380.13278 0 1416500 -380.13278 -380.13278 -0.006302315 -0.0074632296 -0.0015125121 -0.0099312035 -380.13278 0 1416600 -380.13278 -380.13278 0.0014960202 0.00039348084 0.0020047611 0.0020898185 -380.13278 0 1416700 -380.13278 -380.13278 -2.0598076e-06 2.3088941e-05 -9.0516184e-06 -2.0216745e-05 -380.13278 0 1416800 -380.13278 -380.13278 -3.9081054e-07 2.7914398e-06 -1.0754104e-06 -2.888461e-06 -380.13278 0 1416900 -380.13278 -380.13278 4.8396161e-09 -1.5854696e-09 1.369877e-08 2.4055475e-09 -380.13278 0 1416943 -380.13278 -380.13278 2.2745315e-09 3.1981237e-09 5.5568261e-10 3.0697881e-09 -380.13278 0 Loop time of 1.49245 on 1 procs for 850 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.131825885 -380.132779526 -380.132779526 Force two-norm initial, final = 0.453755 5.83288e-12 Force max component initial, final = 0.322498 2.7921e-12 Final line search alpha, max atom move = 1 2.7921e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3298 | 1.3298 | 1.3298 | 0.0 | 89.10 Neigh | 0.031785 | 0.031785 | 0.031785 | 0.0 | 2.13 Comm | 0.033194 | 0.033194 | 0.033194 | 0.0 | 2.22 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00089025 | 0.00089025 | 0.00089025 | 0.0 | 0.06 Other | | 0.09656 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 1416943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416943 -380.2203 -380.2203 65.846399 506.03131 -60.481831 -248.01028 -380.2203 0 1417000 -380.22074 -380.22074 -1.9312146 -6.1426247 -2.6140128 2.9629937 -380.22074 0 1417100 -380.22075 -380.22075 0.38323841 -1.2915673 0.54508215 1.8962004 -380.22075 0 1417200 -380.22075 -380.22075 0.85058952 1.4026641 2.0826293 -0.93352485 -380.22075 0 1417300 -380.22075 -380.22075 -0.075701225 -1.5813692 0.57187675 0.78238879 -380.22075 0 1417400 -380.22075 -380.22075 0.1718807 0.0116877 0.038092466 0.46586194 -380.22075 0 1417500 -380.22075 -380.22075 -0.1548975 -0.06312937 -0.13607341 -0.26548973 -380.22075 0 1417600 -380.22075 -380.22075 0.05123603 0.044346328 0.016601022 0.092760739 -380.22075 0 1417700 -380.22075 -380.22075 -0.0039511642 -0.0025318076 -0.0039463841 -0.005375301 -380.22075 0 1417800 -380.22075 -380.22075 -2.7401878e-05 -6.4803273e-05 -2.9227502e-05 1.182514e-05 -380.22075 0 1417860 -380.22075 -380.22075 5.8501839e-09 -2.3751398e-08 1.2959127e-07 -8.8289317e-08 -380.22075 0 Loop time of 1.59053 on 1 procs for 917 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.220304549 -380.220752894 -380.220752894 Force two-norm initial, final = 0.498886 1.56845e-10 Force max component initial, final = 0.441889 1.1318e-10 Final line search alpha, max atom move = 1 1.1318e-10 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4228 | 1.4228 | 1.4228 | 0.0 | 89.45 Neigh | 0.028653 | 0.028653 | 0.028653 | 0.0 | 1.80 Comm | 0.035108 | 0.035108 | 0.035108 | 0.0 | 2.21 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.00092411 | 0.00092411 | 0.00092411 | 0.0 | 0.06 Other | | 0.1028 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 Neighbor list builds = 40 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1417860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417860 -380.3001 -380.3001 104.21555 527.66097 -115.29901 -99.715303 -380.3001 0 1417900 -380.30024 -380.30024 -0.40113429 -1.9804457 2.4641235 -1.6870806 -380.30024 0 1418000 -380.30024 -380.30024 0.004536293 0.07820117 0.014796522 -0.079388813 -380.30024 0 1418100 -380.30024 -380.30024 0.0051603896 -0.016653519 0.010961979 0.021172709 -380.30024 0 1418200 -380.30024 -380.30024 -5.6577383e-05 -0.0010744467 -0.00031157534 0.0012162899 -380.30024 0 1418300 -380.30024 -380.30024 2.5071432e-07 -3.7829634e-07 9.0285509e-07 2.275842e-07 -380.30024 0 1418400 -380.30024 -380.30024 3.9720641e-09 4.9063359e-09 3.9493287e-09 3.0605278e-09 -380.30024 0 1418424 -380.30024 -380.30024 1.5559179e-09 5.8123696e-09 -9.1069928e-09 7.962377e-09 -380.30024 0 Loop time of 0.970714 on 1 procs for 564 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 = -380.300095591 -380.300239922 -380.300239922 Force two-norm initial, final = 0.480231 1.38805e-11 Force max component initial, final = 0.460782 7.95459e-12 Final line search alpha, max atom move = 1 7.95459e-12 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87619 | 0.87619 | 0.87619 | 0.0 | 90.26 Neigh | 0.0089903 | 0.0089903 | 0.0089903 | 0.0 | 0.93 Comm | 0.021245 | 0.021245 | 0.021245 | 0.0 | 2.19 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00060153 | 0.00060153 | 0.00060153 | 0.0 | 0.06 Other | | 0.06357 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 1418424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418424 -380.36333 -380.36333 105.34112 493.49258 -188.11011 10.640891 -380.36333 0 1418500 -380.36342 -380.36342 -0.27579453 0.60486599 -2.357969 0.92571945 -380.36342 0 1418600 -380.36342 -380.36342 0.0058219368 0.026085693 0.013427839 -0.022047721 -380.36342 0 1418700 -380.36342 -380.36342 0.00034546633 0.0011824381 -0.0003540758 0.00020803669 -380.36342 0 1418800 -380.36342 -380.36342 8.3947739e-06 -1.7991271e-05 -1.3099781e-05 5.6275373e-05 -380.36342 0 1418852 -380.36342 -380.36342 -8.1174716e-08 -1.6921212e-07 -6.2565325e-10 -7.3686372e-08 -380.36342 0 Loop time of 0.703799 on 1 procs for 428 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -380.363325732 -380.363416174 -380.363416174 Force two-norm initial, final = 0.46138 9.45866e-10 Force max component initial, final = 0.430971 2.60192e-10 Final line search alpha, max atom move = 0.5 1.30096e-10 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64038 | 0.64038 | 0.64038 | 0.0 | 90.99 Neigh | 0.0025048 | 0.0025048 | 0.0025048 | 0.0 | 0.36 Comm | 0.015093 | 0.015093 | 0.015093 | 0.0 | 2.14 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.06 Other | | 0.04533 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35962 ave 35962 max 35962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35962 Ave neighs/atom = 310.017 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 : 1418852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418852 -380.40503 -380.40503 74.30975 407.98251 -249.06846 64.015206 -380.40503 0 1418900 -380.40512 -380.40512 1.3847075 3.8438254 7.0184816 -6.7081845 -380.40512 0 1419000 -380.40512 -380.40512 0.029719246 -0.12459703 0.090428803 0.12332597 -380.40512 0 1419100 -380.40512 -380.40512 -0.20044702 -0.043552648 -0.23439482 -0.32339358 -380.40512 0 1419200 -380.40512 -380.40512 0.0042966892 0.051513307 0.012333585 -0.050956824 -380.40512 0 1419300 -380.40512 -380.40512 -0.0007546642 6.1997931e-05 0.0005926649 -0.0029186554 -380.40512 0 1419380 -380.40512 -380.40512 -0.00018472005 -0.00060521107 0.00023435709 -0.00018330617 -380.40512 0 Loop time of 0.92139 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 = -380.405027887 -380.405121393 -380.405121393 Force two-norm initial, final = 0.421467 6.51533e-07 Force max component initial, final = 0.35632 5.2846e-07 Final line search alpha, max atom move = 1 5.2846e-07 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83448 | 0.83448 | 0.83448 | 0.0 | 90.57 Neigh | 0.0057359 | 0.0057359 | 0.0057359 | 0.0 | 0.62 Comm | 0.019702 | 0.019702 | 0.019702 | 0.0 | 2.14 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.06 Other | | 0.06079 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 1419380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419380 -380.42388 -380.42388 50.264368 319.26256 -249.53079 81.061339 -380.42388 0 1419400 -380.42397 -380.42397 4.6165957 -3.5654609 13.264788 4.1504605 -380.42397 0 1419500 -380.42397 -380.42397 -0.13676284 0.052498557 0.18113003 -0.64391709 -380.42397 0 1419600 -380.42397 -380.42397 0.0087653028 0.0079278366 0.017391071 0.00097700034 -380.42397 0 1419700 -380.42397 -380.42397 0.0015446382 -0.0013906776 0.0012702925 0.0047542996 -380.42397 0 1419800 -380.42397 -380.42397 -0.00014761053 -0.0013491399 0.0015912129 -0.00068490458 -380.42397 0 1419900 -380.42397 -380.42397 -3.8955936e-06 -6.2064098e-06 -6.4301719e-07 -4.8373536e-06 -380.42397 0 1420000 -380.42397 -380.42397 -1.0956297e-09 -2.8768802e-09 1.1106318e-08 -1.1516327e-08 -380.42397 0 1420018 -380.42397 -380.42397 1.0330274e-09 -1.3565234e-08 9.2608045e-09 7.4035115e-09 -380.42397 0 Loop time of 1.14791 on 1 procs for 638 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.42388451 -380.423972137 -380.423972137 Force two-norm initial, final = 0.361401 1.6335e-11 Force max component initial, final = 0.27885 1.18461e-11 Final line search alpha, max atom move = 1 1.18461e-11 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0362 | 1.0362 | 1.0362 | 0.0 | 90.27 Neigh | 0.0086548 | 0.0086548 | 0.0086548 | 0.0 | 0.75 Comm | 0.025187 | 0.025187 | 0.025187 | 0.0 | 2.19 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.01 Modify | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.06 Other | | 0.07707 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1420018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420018 -380.42111 -380.42111 32.383237 212.30363 -208.09866 92.94475 -380.42111 0 1420100 -380.42118 -380.42118 -6.8326078 -4.1077323 -6.1315419 -10.258549 -380.42118 0 1420200 -380.42119 -380.42119 -0.89590143 -0.65421134 -1.2390414 -0.7944515 -380.42119 0 1420300 -380.42119 -380.42119 -0.13254803 -0.21089748 -0.19286985 0.006123245 -380.42119 0 1420400 -380.42119 -380.42119 0.0073905571 0.0066073937 0.009182567 0.0063817106 -380.42119 0 1420500 -380.42119 -380.42119 0.0001114016 9.1075497e-05 -0.00010650444 0.00034963375 -380.42119 0 1420600 -380.42119 -380.42119 -2.1181287e-09 -2.9269686e-08 5.8067057e-08 -3.5151757e-08 -380.42119 0 1420628 -380.42119 -380.42119 -7.1825335e-09 1.6397629e-08 7.6318172e-09 -4.5577047e-08 -380.42119 0 Loop time of 1.04799 on 1 procs for 610 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.421106775 -380.421185589 -380.421185589 Force two-norm initial, final = 0.272898 9.21419e-11 Force max component initial, final = 0.185439 3.9809e-11 Final line search alpha, max atom move = 1 3.9809e-11 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95477 | 0.95477 | 0.95477 | 0.0 | 91.10 Neigh | 0.0012319 | 0.0012319 | 0.0012319 | 0.0 | 0.12 Comm | 0.022401 | 0.022401 | 0.022401 | 0.0 | 2.14 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.07 Other | | 0.06877 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1420628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420628 -380.39843 -380.39843 21.089195 91.115343 -150.05617 122.20841 -380.39843 0 1420700 -380.39852 -380.39852 -3.2958156 -2.9130706 -3.86162 -3.1127562 -380.39852 0 1420800 -380.39852 -380.39852 0.055429639 -0.0884668 0.018464903 0.23629081 -380.39852 0 1420900 -380.39852 -380.39852 -0.029585077 -0.14290239 0.17771023 -0.12356307 -380.39852 0 1421000 -380.39852 -380.39852 -0.016195177 -0.0098173023 -0.023029247 -0.015738981 -380.39852 0 1421100 -380.39852 -380.39852 -0.00011032634 0.00090140428 -0.00048952568 -0.00074285762 -380.39852 0 1421200 -380.39852 -380.39852 -4.5836499e-06 -2.210082e-06 -6.0670253e-06 -5.4738425e-06 -380.39852 0 1421300 -380.39852 -380.39852 7.7633516e-09 5.4969735e-09 1.0804959e-08 6.9881224e-09 -380.39852 0 1421311 -380.39852 -380.39852 6.2606421e-10 9.3717564e-11 -1.6505678e-10 1.9495319e-09 -380.39852 0 Loop time of 1.19126 on 1 procs for 683 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.398433935 -380.398521399 -380.398521399 Force two-norm initial, final = 0.188564 2.92544e-12 Force max component initial, final = 0.131073 1.70282e-12 Final line search alpha, max atom move = 1 1.70282e-12 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0722 | 1.0722 | 1.0722 | 0.0 | 90.01 Neigh | 0.014391 | 0.014391 | 0.014391 | 0.0 | 1.21 Comm | 0.025857 | 0.025857 | 0.025857 | 0.0 | 2.17 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.06 Other | | 0.07794 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 1421311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421311 -380.35739 -380.35739 12.333698 -32.181365 -87.428182 156.61064 -380.35739 0 1421400 -380.3575 -380.3575 0.48837984 1.3445224 -2.3603221 2.4809392 -380.3575 0 1421500 -380.3575 -380.3575 0.071634785 0.072669244 0.11804648 0.024188629 -380.3575 0 1421600 -380.3575 -380.3575 0.016733508 0.030536698 0.012244042 0.0074197843 -380.3575 0 1421700 -380.3575 -380.3575 0.0020206463 -0.0031856136 0.010030294 -0.0007827412 -380.3575 0 1421800 -380.3575 -380.3575 4.3504645e-05 0.00011697412 -3.6648901e-06 1.7204708e-05 -380.3575 0 1421900 -380.3575 -380.3575 1.3917393e-07 -1.5044997e-07 2.3673608e-07 3.3123568e-07 -380.3575 0 1422000 -380.3575 -380.3575 -1.3218892e-08 -6.8458019e-09 -5.9062185e-09 -2.6904656e-08 -380.3575 0 1422009 -380.3575 -380.3575 7.0895384e-08 5.5803307e-08 3.9088342e-08 1.177945e-07 -380.3575 0 Loop time of 1.20059 on 1 procs for 698 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.357391609 -380.357500398 -380.357500398 Force two-norm initial, final = 0.161862 1.21166e-10 Force max component initial, final = 0.136803 1.02889e-10 Final line search alpha, max atom move = 1 1.02889e-10 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0818 | 1.0818 | 1.0818 | 0.0 | 90.11 Neigh | 0.013702 | 0.013702 | 0.013702 | 0.0 | 1.14 Comm | 0.026066 | 0.026066 | 0.026066 | 0.0 | 2.17 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.06 Other | | 0.0781 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 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 : 1422009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422009 -380.29895 -380.29895 2.8950898 -150.72576 -27.621582 187.03261 -380.29895 0 1422100 -380.29909 -380.29909 -2.014505 -3.2444624 0.34231185 -3.1413644 -380.29909 0 1422200 -380.29909 -380.29909 -0.12737103 1.2245994 -0.40864065 -1.1980718 -380.29909 0 1422300 -380.29909 -380.29909 0.38191387 0.52395499 0.5088523 0.11293432 -380.29909 0 1422400 -380.29909 -380.29909 0.0031638948 0.015025639 0.015769383 -0.021303338 -380.29909 0 1422500 -380.29909 -380.29909 0.00017483138 -0.00108463 0.001727964 -0.00011883988 -380.29909 0 1422571 -380.29909 -380.29909 -6.2129077e-05 -0.0016695151 0.001567636 -8.4508123e-05 -380.29909 0 Loop time of 1.02419 on 1 procs for 562 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.29894895 -380.299090278 -380.299090278 Force two-norm initial, final = 0.213907 2.31734e-06 Force max component initial, final = 0.163382 1.4586e-06 Final line search alpha, max atom move = 1 1.4586e-06 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91176 | 0.91176 | 0.91176 | 0.0 | 89.02 Neigh | 0.021456 | 0.021456 | 0.021456 | 0.0 | 2.09 Comm | 0.022695 | 0.022695 | 0.022695 | 0.0 | 2.22 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.06 Other | | 0.06756 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 1422571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422571 -380.22335 -380.22335 6.3633949 -236.95334 23.256802 232.78672 -380.22335 0 1422600 -380.22356 -380.22356 -2.1965866 11.698179 -19.897722 1.6097829 -380.22356 0 1422700 -380.22358 -380.22358 0.02598198 -0.17193001 0.11389891 0.13597704 -380.22358 0 1422800 -380.22358 -380.22358 -0.37116685 -0.470171 -0.32115193 -0.32217761 -380.22358 0 1422900 -380.22358 -380.22358 0.0035246507 9.3577325e-05 0.0014685382 0.0090118367 -380.22358 0 1422933 -380.22358 -380.22358 -0.00063120253 -0.00012295619 -0.00015868645 -0.001611965 -380.22358 0 Loop time of 0.661186 on 1 procs for 362 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.223349863 -380.223581168 -380.223581168 Force two-norm initial, final = 0.294496 2.88552e-06 Force max component initial, final = 0.206994 1.40799e-06 Final line search alpha, max atom move = 1 1.40799e-06 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58649 | 0.58649 | 0.58649 | 0.0 | 88.70 Neigh | 0.016381 | 0.016381 | 0.016381 | 0.0 | 2.48 Comm | 0.014735 | 0.014735 | 0.014735 | 0.0 | 2.23 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.0003736 | 0.0003736 | 0.0003736 | 0.0 | 0.06 Other | | 0.04308 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1422933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422933 -380.13107 -380.13107 16.825993 -313.16971 54.822371 308.82532 -380.13107 0 1423000 -380.13154 -380.13154 -1.8286734 -2.4005579 -5.9365688 2.8511065 -380.13154 0 1423100 -380.13154 -380.13154 -0.01981536 0.0336771 -1.2787478 1.1856246 -380.13154 0 1423200 -380.13154 -380.13154 0.19036861 0.33663597 0.43538463 -0.20091477 -380.13154 0 1423300 -380.13154 -380.13154 -4.2486154e-05 -0.0011610307 -0.00083919699 0.0018727693 -380.13154 0 1423400 -380.13154 -380.13154 -2.7943008e-05 -3.2377501e-05 -2.5180699e-05 -2.6270824e-05 -380.13154 0 1423440 -380.13154 -380.13154 -2.1101024e-06 2.6900128e-07 -2.6219911e-07 -6.3371093e-06 -380.13154 0 Loop time of 0.915915 on 1 procs for 507 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.131068424 -380.131544899 -380.131544899 Force two-norm initial, final = 0.393706 5.73613e-09 Force max component initial, final = 0.273579 5.5352e-09 Final line search alpha, max atom move = 1 5.5352e-09 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80214 | 0.80214 | 0.80214 | 0.0 | 87.58 Neigh | 0.033671 | 0.033671 | 0.033671 | 0.0 | 3.68 Comm | 0.021045 | 0.021045 | 0.021045 | 0.0 | 2.30 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.06 Other | | 0.05837 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 1423440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423440 -380.02416 -380.02416 10.073815 -420.88235 56.31048 394.79331 -380.02416 0 1423500 -380.02507 -380.02507 3.4033175 1.4213055 6.2335599 2.5550872 -380.02507 0 1423600 -380.02509 -380.02509 1.6326684 0.91046293 0.82037541 3.1671669 -380.02509 0 1423700 -380.02509 -380.02509 -0.40013708 -0.38133134 -0.21306884 -0.60601105 -380.02509 0 1423800 -380.02509 -380.02509 -5.4640828e-05 -0.0001289606 9.6719826e-05 -0.00013168171 -380.02509 0 1423900 -380.02509 -380.02509 -4.6165367e-06 -4.3134655e-06 -5.2678646e-06 -4.2682801e-06 -380.02509 0 1424000 -380.02509 -380.02509 3.5723586e-07 7.1571627e-07 4.9930815e-07 -1.4331684e-07 -380.02509 0 1424035 -380.02509 -380.02509 -3.6211137e-09 -7.078424e-08 3.6375986e-08 2.3544913e-08 -380.02509 0 Loop time of 1.07656 on 1 procs for 595 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.024161051 -380.025091803 -380.025091803 Force two-norm initial, final = 0.516917 7.42059e-11 Force max component initial, final = 0.367684 6.18577e-11 Final line search alpha, max atom move = 1 6.18577e-11 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94879 | 0.94879 | 0.94879 | 0.0 | 88.13 Neigh | 0.033135 | 0.033135 | 0.033135 | 0.0 | 3.08 Comm | 0.024407 | 0.024407 | 0.024407 | 0.0 | 2.27 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.01 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.06 Other | | 0.06941 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 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 : 1424035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424035 -379.90785 -379.90785 30.262125 -433.69678 64.124533 460.35862 -379.90785 0 1424100 -379.90927 -379.90927 -22.660069 -18.41971 -30.203722 -19.356775 -379.90927 0 1424200 -379.9093 -379.9093 -1.5430284 -1.888747 -1.1893357 -1.5510026 -379.9093 0 1424300 -379.9093 -379.9093 0.16555741 0.29769872 -0.074417421 0.27339093 -379.9093 0 1424400 -379.9093 -379.9093 0.0017803291 -0.0059564828 -0.0020150336 0.013312504 -379.9093 0 1424500 -379.9093 -379.9093 0.00024099422 0.0014362305 -0.00020594379 -0.00050730403 -379.9093 0 1424574 -379.9093 -379.9093 2.5743652e-05 3.2312889e-05 0.00011526487 -7.0346801e-05 -379.9093 0 Loop time of 1.02966 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 = -379.907853714 -379.909298163 -379.909298163 Force two-norm initial, final = 0.570541 1.33446e-07 Force max component initial, final = 0.402181 1.00692e-07 Final line search alpha, max atom move = 1 1.00692e-07 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86458 | 0.86458 | 0.86458 | 0.0 | 83.97 Neigh | 0.0751 | 0.0751 | 0.0751 | 0.0 | 7.29 Comm | 0.025018 | 0.025018 | 0.025018 | 0.0 | 2.43 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.06 Other | | 0.06424 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 Neighbor list builds = 106 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1424574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424574 -379.79122 -379.79122 89.02723 -315.12899 81.530399 500.68028 -379.79122 0 1424600 -379.79298 -379.79298 -6.8386275 -88.10834 -28.796038 96.388495 -379.79298 0 1424700 -379.79308 -379.79308 -1.4171112 1.0914265 -3.0875203 -2.2552397 -379.79308 0 1424772 -379.79308 -379.79308 -0.019879764 -0.029929471 0.011853504 -0.041563324 -379.79308 0 Loop time of 0.38393 on 1 procs for 198 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.791220356 -379.793077496 -379.793077496 Force two-norm initial, final = 0.542224 7.86833e-05 Force max component initial, final = 0.437433 3.63086e-05 Final line search alpha, max atom move = 1 3.63086e-05 Iterations, force evaluations = 198 396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31728 | 0.31728 | 0.31728 | 0.0 | 82.64 Neigh | 0.03318 | 0.03318 | 0.03318 | 0.0 | 8.64 Comm | 0.0095012 | 0.0095012 | 0.0095012 | 0.0 | 2.47 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.01 Modify | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.05 Other | | 0.02372 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 1424772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424772 -379.6848 -379.6848 135.40561 -178.07508 79.184755 505.10717 -379.6848 0 1424800 -379.68666 -379.68666 18.829463 72.047545 -6.9716787 -8.5874762 -379.68666 0 1424900 -379.68675 -379.68675 -0.57807948 -0.61042998 -0.54083373 -0.58297474 -379.68675 0 1425000 -379.68675 -379.68675 -0.94720696 -1.7019068 -0.58676148 -0.55295266 -379.68675 0 1425100 -379.68675 -379.68675 -0.17690725 -0.28407692 -0.036744805 -0.20990003 -379.68675 0 1425200 -379.68675 -379.68675 -0.0049820577 -0.0014442911 -0.01075449 -0.0027473919 -379.68675 0 1425300 -379.68675 -379.68675 -1.3773922e-05 -1.0202731e-05 -1.1045581e-05 -2.0073454e-05 -379.68675 0 1425400 -379.68675 -379.68675 -1.8096949e-06 -1.5582162e-05 1.0688748e-05 -5.3566987e-07 -379.68675 0 1425500 -379.68675 -379.68675 -4.9775597e-08 -3.0689495e-07 2.1493754e-07 -5.7369389e-08 -379.68675 0 1425526 -379.68675 -379.68675 1.4270136e-08 6.8354619e-08 -2.3406453e-08 -2.1377579e-09 -379.68675 0 Loop time of 1.33708 on 1 procs for 754 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.684800315 -379.686751536 -379.686751536 Force two-norm initial, final = 0.495328 6.45101e-11 Force max component initial, final = 0.441356 5.97458e-11 Final line search alpha, max atom move = 1 5.97458e-11 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1888 | 1.1888 | 1.1888 | 0.0 | 88.91 Neigh | 0.030142 | 0.030142 | 0.030142 | 0.0 | 2.25 Comm | 0.029778 | 0.029778 | 0.029778 | 0.0 | 2.23 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.02 Modify | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 0.06 Other | | 0.08739 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 1425526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425526 -379.59693 -379.59693 124.84636 -148.45741 63.532457 459.46402 -379.59693 0 1425600 -379.59846 -379.59846 11.606051 71.78428 -25.991534 -10.974592 -379.59846 0 1425700 -379.59848 -379.59848 -1.0312935 -0.98004376 -0.79500122 -1.3188354 -379.59848 0 1425800 -379.59848 -379.59848 0.0088314963 0.015019384 0.018270134 -0.0067950286 -379.59848 0 1425900 -379.59848 -379.59848 -6.8880375e-05 0.000396371 -0.00043857772 -0.00016443441 -379.59848 0 1425991 -379.59848 -379.59848 -8.4112558e-08 1.3100059e-07 -1.6364352e-07 -2.1969474e-07 -379.59848 0 Loop time of 0.832813 on 1 procs for 465 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.596931864 -379.598481127 -379.598481127 Force two-norm initial, final = 0.443388 2.80271e-10 Force max component initial, final = 0.401551 1.91994e-10 Final line search alpha, max atom move = 1 1.91994e-10 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71882 | 0.71882 | 0.71882 | 0.0 | 86.31 Neigh | 0.041246 | 0.041246 | 0.041246 | 0.0 | 4.95 Comm | 0.019664 | 0.019664 | 0.019664 | 0.0 | 2.36 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.06 Other | | 0.05251 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 1425991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425991 -379.53016 -379.53016 40.344976 -291.48507 54.117011 358.40299 -379.53016 0 1426000 -379.53077 -379.53077 14.043514 209.53451 -72.845096 -94.55887 -379.53077 0 1426100 -379.53098 -379.53098 0.31533359 0.40637829 0.86493471 -0.32531223 -379.53098 0 1426200 -379.53098 -379.53098 -0.11099681 -0.14707974 -0.035417203 -0.15049349 -379.53098 0 1426300 -379.53098 -379.53098 -0.0081271408 -0.013609682 -0.005220201 -0.0055515396 -379.53098 0 1426400 -379.53098 -379.53098 0.0011183058 0.00137978 0.0012241847 0.00075095262 -379.53098 0 1426500 -379.53098 -379.53098 4.8147938e-11 -9.0021784e-09 3.5879409e-09 5.5586813e-09 -379.53098 0 1426600 -379.53098 -379.53098 1.8011746e-10 -5.4832088e-09 4.9908868e-10 5.5244725e-09 -379.53098 0 1426627 -379.53098 -379.53098 -5.9917037e-10 1.25486e-09 -1.1523955e-09 -1.8999755e-09 -379.53098 0 Loop time of 1.14587 on 1 procs for 636 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.530157103 -379.530982235 -379.530982235 Force two-norm initial, final = 0.414907 3.90954e-12 Force max component initial, final = 0.313289 1.66064e-12 Final line search alpha, max atom move = 1 1.66064e-12 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0146 | 1.0146 | 1.0146 | 0.0 | 88.54 Neigh | 0.028922 | 0.028922 | 0.028922 | 0.0 | 2.52 Comm | 0.026085 | 0.026085 | 0.026085 | 0.0 | 2.28 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.06 Other | | 0.07547 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 1426627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426627 -379.48425 -379.48425 10.58641 -298.1825 47.171963 282.76977 -379.48425 0 1426700 -379.48464 -379.48464 0.30697566 4.5056555 5.9380221 -9.5227507 -379.48464 0 1426800 -379.48465 -379.48465 -0.045178876 -0.19807419 -0.022851519 0.085389081 -379.48465 0 1426900 -379.48465 -379.48465 0.027867636 0.042120411 0.01871357 0.022768926 -379.48465 0 1426964 -379.48465 -379.48465 -0.00023508751 0.00035660509 -0.0042484196 0.003186552 -379.48465 0 Loop time of 0.638406 on 1 procs for 337 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 = -379.484245413 -379.484651126 -379.484651126 Force two-norm initial, final = 0.364958 5.40406e-06 Force max component initial, final = 0.260679 3.71412e-06 Final line search alpha, max atom move = 1 3.71412e-06 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5237 | 0.5237 | 0.5237 | 0.0 | 82.03 Neigh | 0.059332 | 0.059332 | 0.059332 | 0.0 | 9.29 Comm | 0.016315 | 0.016315 | 0.016315 | 0.0 | 2.56 Output | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.01 Modify | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.05 Other | | 0.03866 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 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 : 1426964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426964 -379.46178 -379.46178 49.98667 -123.16672 35.81779 237.30894 -379.46178 0 1427000 -379.46197 -379.46197 7.1108064 6.8863782 -4.1878555 18.633897 -379.46197 0 1427100 -379.46199 -379.46199 -4.0755668 -1.0576201 -3.0559401 -8.1131402 -379.46199 0 1427200 -379.46199 -379.46199 0.52307637 0.73286481 0.59959302 0.23677127 -379.46199 0 1427300 -379.46199 -379.46199 -0.41032208 -0.2365567 -0.45107736 -0.54333217 -379.46199 0 1427400 -379.46199 -379.46199 0.00033193157 0.0048396992 -0.0069191527 0.0030752482 -379.46199 0 1427487 -379.46199 -379.46199 -0.00017967891 -0.00021553278 -0.00016735832 -0.00015614562 -379.46199 0 Loop time of 0.954953 on 1 procs for 523 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.461784914 -379.461989521 -379.461989521 Force two-norm initial, final = 0.237678 2.75381e-07 Force max component initial, final = 0.207477 1.88471e-07 Final line search alpha, max atom move = 1 1.88471e-07 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82102 | 0.82102 | 0.82102 | 0.0 | 85.97 Neigh | 0.049543 | 0.049543 | 0.049543 | 0.0 | 5.19 Comm | 0.022866 | 0.022866 | 0.022866 | 0.0 | 2.39 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.01 Modify | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 0.06 Other | | 0.06085 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 1427487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427487 -379.46493 -379.46493 95.55575 92.680525 19.730424 174.2563 -379.46493 0 1427500 -379.46498 -379.46498 5.4670737 6.8374468 4.5889097 4.9748645 -379.46498 0 1427600 -379.46501 -379.46501 -2.4624866 -3.7973603 -4.8870606 1.2969612 -379.46501 0 1427700 -379.46501 -379.46501 1.1774155 1.5364975 1.3830027 0.61274617 -379.46501 0 1427800 -379.46501 -379.46501 -0.23795126 -0.022055037 0.2498187 -0.94161744 -379.46501 0 1427900 -379.46501 -379.46501 -0.10208831 -0.19413042 -0.089284368 -0.022850129 -379.46501 0 1428000 -379.46501 -379.46501 9.3381564e-05 -0.00053674123 0.00014746146 0.00066942446 -379.46501 0 1428100 -379.46501 -379.46501 5.036849e-06 4.1954606e-05 -6.4231156e-08 -2.6779828e-05 -379.46501 0 1428200 -379.46501 -379.46501 -6.6662581e-06 -2.7472066e-06 -3.8942093e-06 -1.3357358e-05 -379.46501 0 1428300 -379.46501 -379.46501 -2.0117196e-10 1.5266089e-09 1.9953101e-09 -4.125435e-09 -379.46501 0 1428315 -379.46501 -379.46501 6.8030011e-09 -1.5345661e-09 1.3075259e-08 8.8683107e-09 -379.46501 0 Loop time of 1.44623 on 1 procs for 828 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.464930824 -379.465007866 -379.465007866 Force two-norm initial, final = 0.174252 1.51745e-11 Force max component initial, final = 0.152365 1.14341e-11 Final line search alpha, max atom move = 1 1.14341e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.292 | 1.292 | 1.292 | 0.0 | 89.34 Neigh | 0.024612 | 0.024612 | 0.024612 | 0.0 | 1.70 Comm | 0.032506 | 0.032506 | 0.032506 | 0.0 | 2.25 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.02 Modify | 0.00086284 | 0.00086284 | 0.00086284 | 0.0 | 0.06 Other | | 0.09602 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 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 : 1428315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428315 -379.49334 -379.49334 104.60265 254.12315 2.869083 56.815706 -379.49334 0 1428400 -379.4934 -379.4934 0.20326835 0.29518892 0.42381863 -0.10920251 -379.4934 0 1428500 -379.4934 -379.4934 -0.062180213 -0.11288133 -0.0046210558 -0.069038252 -379.4934 0 1428600 -379.4934 -379.4934 -0.11632566 -0.059716668 -0.18620492 -0.1030554 -379.4934 0 1428700 -379.4934 -379.4934 -0.0016721105 -0.0039060351 -0.0030867314 0.0019764349 -379.4934 0 1428800 -379.4934 -379.4934 -1.8301973e-07 4.1145872e-06 4.7248676e-06 -9.388514e-06 -379.4934 0 1428869 -379.4934 -379.4934 6.9014387e-08 3.0090288e-08 7.5208968e-08 1.017439e-07 -379.4934 0 Loop time of 0.966664 on 1 procs for 554 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.49333633 -379.493403328 -379.493403328 Force two-norm initial, final = 0.22933 1.15297e-10 Force max component initial, final = 0.222219 8.89764e-11 Final line search alpha, max atom move = 1 8.89764e-11 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86483 | 0.86483 | 0.86483 | 0.0 | 89.47 Neigh | 0.014543 | 0.014543 | 0.014543 | 0.0 | 1.50 Comm | 0.02156 | 0.02156 | 0.02156 | 0.0 | 2.23 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.06 Other | | 0.06505 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 1428869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428869 -379.54535 -379.54535 33.137302 256.33723 -15.92633 -140.99899 -379.54535 0 1428900 -379.54577 -379.54577 0.11309924 1.2787614 2.6101684 -3.5496322 -379.54577 0 1429000 -379.54581 -379.54581 -2.3300987 -1.0362253 -2.9400976 -3.0139732 -379.54581 0 1429100 -379.54581 -379.54581 0.16020115 0.65842062 -0.22419177 0.046374593 -379.54581 0 1429200 -379.54581 -379.54581 0.021920211 0.031649379 0.022251188 0.011860066 -379.54581 0 1429300 -379.54581 -379.54581 0.000117391 -0.0034397598 0.0070289918 -0.003237059 -379.54581 0 1429400 -379.54581 -379.54581 1.1201478e-06 -4.283012e-07 6.0478667e-07 3.1839579e-06 -379.54581 0 1429500 -379.54581 -379.54581 -1.8774246e-07 -1.2355832e-07 -2.5250724e-07 -1.8716181e-07 -379.54581 0 1429587 -379.54581 -379.54581 5.3142478e-09 1.1466231e-08 -1.7052358e-09 6.1817481e-09 -379.54581 0 Loop time of 1.21805 on 1 procs for 718 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.545347406 -379.545807274 -379.545807274 Force two-norm initial, final = 0.263942 1.29151e-11 Force max component initial, final = 0.224167 1.00252e-11 Final line search alpha, max atom move = 1 1.00252e-11 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0826 | 1.0826 | 1.0826 | 0.0 | 88.88 Neigh | 0.027106 | 0.027106 | 0.027106 | 0.0 | 2.23 Comm | 0.027672 | 0.027672 | 0.027672 | 0.0 | 2.27 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.02 Modify | 0.00072527 | 0.00072527 | 0.00072527 | 0.0 | 0.06 Other | | 0.07974 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 1429587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429587 -379.62149 -379.62149 -124.63674 74.7855 -46.042179 -402.65354 -379.62149 0 1429600 -379.62279 -379.62279 19.787962 12.768085 13.502803 33.092999 -379.62279 0 1429700 -379.62317 -379.62317 3.0821486 21.037424 -14.473021 2.6820425 -379.62317 0 1429800 -379.62319 -379.62319 -3.0620054 -1.2796979 -7.3517281 -0.5545901 -379.62319 0 1429900 -379.62319 -379.62319 -1.6390618 -2.8384426 0.85144267 -2.9301855 -379.62319 0 1430000 -379.62319 -379.62319 1.4494851 2.002228 4.3806654 -2.0344381 -379.62319 0 1430100 -379.62319 -379.62319 0.10471924 0.02210499 0.033646295 0.25840642 -379.62319 0 1430200 -379.6232 -379.6232 -0.27775902 -0.41258349 -0.17637577 -0.24431779 -379.6232 0 1430300 -379.6232 -379.6232 -0.00067882072 -0.007721131 0.0079243374 -0.0022396686 -379.6232 0 1430400 -379.6232 -379.6232 -7.9323539e-05 -8.6628649e-05 -8.2323217e-05 -6.9018751e-05 -379.6232 0 1430500 -379.6232 -379.6232 5.445044e-08 -1.6099971e-09 -4.4263255e-08 2.0922457e-07 -379.6232 0 1430600 -379.6232 -379.6232 -3.9734178e-09 -6.0403644e-09 -5.1460885e-09 -7.3380033e-10 -379.6232 0 1430682 -379.6232 -379.6232 6.0450691e-10 4.4679844e-10 9.5706728e-10 4.09655e-10 -379.6232 0 Loop time of 1.97085 on 1 procs for 1095 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.621487789 -379.623195065 -379.623195065 Force two-norm initial, final = 0.378621 1.89915e-12 Force max component initial, final = 0.352096 8.3667e-13 Final line search alpha, max atom move = 1 8.3667e-13 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7156 | 1.7156 | 1.7156 | 0.0 | 87.05 Neigh | 0.078186 | 0.078186 | 0.078186 | 0.0 | 3.97 Comm | 0.046432 | 0.046432 | 0.046432 | 0.0 | 2.36 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.0012422 | 0.0012422 | 0.0012422 | 0.0 | 0.06 Other | | 0.1291 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1430682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430682 -379.72291 -379.72291 -198.83363 52.777598 -75.866716 -573.41178 -379.72291 0 1430700 -379.72525 -379.72525 -117.68872 -33.71968 -206.3223 -113.02418 -379.72525 0 1430800 -379.7257 -379.7257 0.042429754 0.25742469 -2.6443411 2.5142057 -379.7257 0 1430900 -379.7257 -379.7257 1.0275089 1.6134116 1.2472059 0.22190933 -379.7257 0 1431000 -379.7257 -379.7257 -0.2949545 0.55161539 0.099878432 -1.5363573 -379.7257 0 1431100 -379.7257 -379.7257 0.047508599 -0.38813966 0.20735044 0.32331501 -379.7257 0 1431200 -379.7257 -379.7257 -0.0082775495 0.041661035 -0.028826265 -0.037667419 -379.7257 0 1431300 -379.7257 -379.7257 -8.1342457e-05 -8.5297096e-05 2.0838069e-05 -0.00017956834 -379.7257 0 1431400 -379.7257 -379.7257 7.2596947e-06 7.2086773e-06 7.2128876e-06 7.3575191e-06 -379.7257 0 1431500 -379.7257 -379.7257 -6.1578766e-08 -3.282933e-07 5.8107509e-08 8.544949e-08 -379.7257 0 1431509 -379.7257 -379.7257 4.9754157e-08 5.592415e-08 5.0175525e-08 4.3162796e-08 -379.7257 0 Loop time of 1.45089 on 1 procs for 827 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.722910278 -379.725701423 -379.725701423 Force two-norm initial, final = 0.529892 8.66442e-11 Force max component initial, final = 0.501276 4.88691e-11 Final line search alpha, max atom move = 1 4.88691e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2815 | 1.2815 | 1.2815 | 0.0 | 88.33 Neigh | 0.038022 | 0.038022 | 0.038022 | 0.0 | 2.62 Comm | 0.033554 | 0.033554 | 0.033554 | 0.0 | 2.31 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.02 Modify | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 0.06 Other | | 0.09667 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 1431509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431509 -379.84371 -379.84371 -146.79611 230.53007 -76.856836 -594.06156 -379.84371 0 1431600 -379.84631 -379.84631 39.281324 9.2854712 59.165069 49.393431 -379.84631 0 1431700 -379.8464 -379.8464 1.225427 -0.27655507 4.2931769 -0.34034097 -379.8464 0 1431800 -379.8464 -379.8464 0.85732593 0.55194168 1.0713383 0.94869777 -379.8464 0 1431900 -379.8464 -379.8464 0.07544626 -0.073430527 -0.10107079 0.40084009 -379.8464 0 1432000 -379.8464 -379.8464 0.025633034 0.025534265 0.057475766 -0.0061109287 -379.8464 0 1432100 -379.8464 -379.8464 0.0073811274 0.029382438 -0.029849679 0.022610624 -379.8464 0 1432200 -379.8464 -379.8464 0.032961532 0.050824044 0.0072693722 0.04079118 -379.8464 0 1432300 -379.8464 -379.8464 6.9087479e-05 0.00017761288 -0.00022635284 0.00025600239 -379.8464 0 1432400 -379.8464 -379.8464 7.8969999e-05 5.3434698e-05 0.0001093892 7.4086096e-05 -379.8464 0 1432500 -379.8464 -379.8464 2.1495269e-09 1.0292625e-09 -1.3160097e-08 1.8579415e-08 -379.8464 0 1432513 -379.8464 -379.8464 3.9200199e-10 3.6978705e-09 1.9477391e-09 -4.4696037e-09 -379.8464 0 Loop time of 1.78626 on 1 procs for 1004 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.84371044 -379.846398799 -379.846398799 Force two-norm initial, final = 0.582363 4.91391e-11 Force max component initial, final = 0.519152 1.0633e-11 Final line search alpha, max atom move = 1 1.0633e-11 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5489 | 1.5489 | 1.5489 | 0.0 | 86.71 Neigh | 0.075829 | 0.075829 | 0.075829 | 0.0 | 4.25 Comm | 0.042844 | 0.042844 | 0.042844 | 0.0 | 2.40 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.01 Modify | 0.0010617 | 0.0010617 | 0.0010617 | 0.0 | 0.06 Other | | 0.1173 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 108 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1432513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432513 -379.97154 -379.97154 -42.654232 432.94623 -53.158465 -507.75046 -379.97154 0 1432600 -379.97338 -379.97338 -16.053296 -0.74861974 -40.768843 -6.6424245 -379.97338 0 1432700 -379.97342 -379.97342 0.039082562 0.22808534 0.27042932 -0.38126697 -379.97342 0 1432800 -379.97342 -379.97342 -0.35591377 -0.29676098 0.20223622 -0.97321655 -379.97342 0 1432900 -379.97342 -379.97342 -7.5630362e-05 0.00069653227 0.00049623604 -0.0014196594 -379.97342 0 1433000 -379.97342 -379.97342 -8.7617401e-05 -7.6878609e-05 -0.00010337507 -8.2598521e-05 -379.97342 0 1433100 -379.97342 -379.97342 8.1765259e-07 1.5527397e-06 3.0888546e-06 -2.1886366e-06 -379.97342 0 1433200 -379.97342 -379.97342 -2.0490465e-08 -2.9342208e-08 -6.6878933e-09 -2.5441294e-08 -379.97342 0 1433215 -379.97342 -379.97342 -3.4491442e-09 -5.9640337e-09 -2.2210886e-09 -2.1623104e-09 -379.97342 0 Loop time of 1.24263 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 = -379.971539986 -379.973421432 -379.973421432 Force two-norm initial, final = 0.600825 9.82541e-12 Force max component initial, final = 0.443613 5.20834e-12 Final line search alpha, max atom move = 1 5.20834e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0652 | 1.0652 | 1.0652 | 0.0 | 85.72 Neigh | 0.065278 | 0.065278 | 0.065278 | 0.0 | 5.25 Comm | 0.029956 | 0.029956 | 0.029956 | 0.0 | 2.41 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.06 Other | | 0.08133 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 1433215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433215 -380.09384 -380.09384 25.808153 494.72068 -34.342765 -382.95345 -380.09384 0 1433300 -380.09489 -380.09489 7.8341403 30.60804 -5.6540292 -1.4515903 -380.09489 0 1433400 -380.0949 -380.0949 1.3453257 1.1040471 2.3332708 0.59865935 -380.0949 0 1433500 -380.0949 -380.0949 -0.89238397 -1.7906944 -0.61827087 -0.26818661 -380.0949 0 1433600 -380.0949 -380.0949 -1.4807838 -0.65648441 -1.251703 -2.5341641 -380.0949 0 1433700 -380.0949 -380.0949 0.081989731 0.1424594 0.077856393 0.025653396 -380.0949 0 1433800 -380.0949 -380.0949 0.00011988099 0.00056228791 -9.4544781e-05 -0.00010810016 -380.0949 0 1433900 -380.0949 -380.0949 -8.5126832e-05 -0.0001931287 0.00080254514 -0.00086479693 -380.0949 0 1434000 -380.0949 -380.0949 -5.6098278e-08 -9.4838284e-09 -9.3086668e-08 -6.5724339e-08 -380.0949 0 1434100 -380.0949 -380.0949 1.5791549e-08 2.6190941e-08 8.6070795e-09 1.2576627e-08 -380.0949 0 1434128 -380.0949 -380.0949 3.3105731e-09 2.9089476e-09 -2.5027315e-09 9.5255033e-09 -380.0949 0 Loop time of 1.57727 on 1 procs for 913 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.09384326 -380.094901689 -380.094901689 Force two-norm initial, final = 0.557645 9.13994e-12 Force max component initial, final = 0.432179 8.32309e-12 Final line search alpha, max atom move = 1 8.32309e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3934 | 1.3934 | 1.3934 | 0.0 | 88.34 Neigh | 0.03942 | 0.03942 | 0.03942 | 0.0 | 2.50 Comm | 0.036936 | 0.036936 | 0.036936 | 0.0 | 2.34 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.01 Modify | 0.0010183 | 0.0010183 | 0.0010183 | 0.0 | 0.06 Other | | 0.1063 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1434128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434128 -380.20251 -380.20251 38.977995 409.17599 -25.196771 -267.04523 -380.20251 0 1434200 -380.20299 -380.20299 -0.54270377 -3.5836501 -1.828274 3.7838128 -380.20299 0 1434300 -380.20299 -380.20299 -0.028724687 -0.1154067 0.15293741 -0.12370477 -380.20299 0 1434400 -380.20299 -380.20299 -0.09026913 -0.16888685 -0.024644014 -0.077276522 -380.20299 0 1434500 -380.20299 -380.20299 0.012109858 0.015598528 0.0099739707 0.010757076 -380.20299 0 1434542 -380.20299 -380.20299 -2.1117786e-05 0.00016893952 -0.00024965614 1.7363264e-05 -380.20299 0 Loop time of 0.71969 on 1 procs for 414 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.202508008 -380.202987177 -380.202987177 Force two-norm initial, final = 0.433286 3.04308e-07 Force max component initial, final = 0.357439 2.18114e-07 Final line search alpha, max atom move = 1 2.18114e-07 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63487 | 0.63487 | 0.63487 | 0.0 | 88.21 Neigh | 0.020046 | 0.020046 | 0.020046 | 0.0 | 2.79 Comm | 0.016597 | 0.016597 | 0.016597 | 0.0 | 2.31 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.06 Other | | 0.04766 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1434542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434542 -380.29373 -380.29373 33.914066 318.18449 11.482963 -227.92526 -380.29373 0 1434600 -380.29398 -380.29398 -4.6568823 -3.458205 -4.5280663 -5.9843758 -380.29398 0 1434700 -380.29399 -380.29399 -0.68092089 1.5546257 0.5304433 -4.1278317 -380.29399 0 1434800 -380.29399 -380.29399 -0.005738588 0.074219095 -0.1128514 0.021416542 -380.29399 0 1434900 -380.29399 -380.29399 -0.0040291114 0.0052353796 -0.013188412 -0.0041343022 -380.29399 0 1435000 -380.29399 -380.29399 -5.7542336e-06 0.0001281091 8.9374564e-05 -0.00023474637 -380.29399 0 1435100 -380.29399 -380.29399 -2.0693497e-08 -2.6369835e-07 -2.4024026e-07 4.4185812e-07 -380.29399 0 1435195 -380.29399 -380.29399 4.2262686e-09 -2.8682497e-09 -2.552661e-09 1.8099716e-08 -380.29399 0 Loop time of 1.13915 on 1 procs for 653 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.293728558 -380.293988464 -380.293988464 Force two-norm initial, final = 0.345133 2.03974e-11 Force max component initial, final = 0.277953 1.58137e-11 Final line search alpha, max atom move = 1 1.58137e-11 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.001 | 1.001 | 1.001 | 0.0 | 87.87 Neigh | 0.03423 | 0.03423 | 0.03423 | 0.0 | 3.00 Comm | 0.026824 | 0.026824 | 0.026824 | 0.0 | 2.35 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.06 Other | | 0.07626 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 1435195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435195 -380.36666 -380.36666 7.8755245 212.42053 65.223345 -254.0173 -380.36666 0 1435200 -380.36681 -380.36681 35.86293 19.197523 10.045359 78.345907 -380.36681 0 1435300 -380.36691 -380.36691 -3.1887017 -8.11551 4.1905718 -5.6411671 -380.36691 0 1435400 -380.36691 -380.36691 0.002197598 0.14448294 -0.13566607 -0.002224079 -380.36691 0 1435500 -380.36691 -380.36691 0.085970221 0.13677503 0.098952291 0.02218334 -380.36691 0 1435600 -380.36691 -380.36691 0.00018892644 0.00049849704 0.00022942134 -0.00016113908 -380.36691 0 1435700 -380.36691 -380.36691 7.9571754e-05 0.00011744874 0.00014444574 -2.317921e-05 -380.36691 0 1435800 -380.36691 -380.36691 5.8139485e-08 -1.1628635e-07 -6.7682325e-07 9.6752805e-07 -380.36691 0 1435900 -380.36691 -380.36691 5.3547056e-08 5.6369969e-08 4.0294931e-08 6.3976269e-08 -380.36691 0 1435949 -380.36691 -380.36691 1.1315589e-08 5.6192555e-09 8.9995042e-09 1.9328008e-08 -380.36691 0 Loop time of 1.31504 on 1 procs for 754 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.366662241 -380.366907673 -380.366907673 Force two-norm initial, final = 0.297397 2.27774e-11 Force max component initial, final = 0.221899 1.68868e-11 Final line search alpha, max atom move = 1 1.68868e-11 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1514 | 1.1514 | 1.1514 | 0.0 | 87.55 Neigh | 0.044592 | 0.044592 | 0.044592 | 0.0 | 3.39 Comm | 0.030739 | 0.030739 | 0.030739 | 0.0 | 2.34 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.06 Other | | 0.08736 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1435949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435949 -380.4213 -380.4213 -16.214923 87.195068 125.08203 -260.92187 -380.4213 0 1436000 -380.42153 -380.42153 -42.187596 -72.731893 -25.977875 -27.853019 -380.42153 0 1436100 -380.42154 -380.42154 -0.79289086 0.35853568 -0.88842503 -1.8487832 -380.42154 0 1436200 -380.42154 -380.42154 -0.018992203 -0.051525222 -0.11794874 0.11249736 -380.42154 0 1436300 -380.42154 -380.42154 0.0010269164 0.0011392965 0.0017691977 0.00017225504 -380.42154 0 1436400 -380.42154 -380.42154 3.8957763e-05 0.00017919825 -3.751063e-05 -2.4814331e-05 -380.42154 0 1436500 -380.42154 -380.42154 1.652177e-07 1.7550477e-06 9.2204293e-08 -1.3515989e-06 -380.42154 0 1436600 -380.42154 -380.42154 5.9467202e-10 2.6840352e-10 -5.6483726e-09 7.1639852e-09 -380.42154 0 1436642 -380.42154 -380.42154 3.3286025e-09 1.0998989e-08 -1.4939795e-08 1.3926614e-08 -380.42154 0 Loop time of 1.14785 on 1 procs for 693 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.421295491 -380.421543983 -380.421543983 Force two-norm initial, final = 0.266731 2.14481e-11 Force max component initial, final = 0.227926 1.30492e-11 Final line search alpha, max atom move = 1 1.30492e-11 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0259 | 1.0259 | 1.0259 | 0.0 | 89.38 Neigh | 0.017553 | 0.017553 | 0.017553 | 0.0 | 1.53 Comm | 0.026155 | 0.026155 | 0.026155 | 0.0 | 2.28 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.06 Other | | 0.07731 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 1436642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436642 -380.45688 -380.45688 -20.717673 -34.036702 185.88234 -213.99866 -380.45688 0 1436700 -380.45705 -380.45705 -21.531924 -19.933231 -25.092893 -19.569648 -380.45705 0 1436800 -380.45706 -380.45706 1.5807328 0.73602444 2.0784599 1.9277142 -380.45706 0 1436900 -380.45706 -380.45706 1.2145116 1.8916686 1.0846698 0.66719635 -380.45706 0 1437000 -380.45706 -380.45706 0.0040160615 0.0033942089 0.0066365288 0.0020174466 -380.45706 0 1437100 -380.45706 -380.45706 -0.0057065008 -0.0082984676 -0.0026216185 -0.0061994162 -380.45706 0 1437200 -380.45706 -380.45706 -0.00015899292 0.00058327054 -0.0009957445 -6.4504806e-05 -380.45706 0 1437243 -380.45706 -380.45706 0.0015771008 0.00064813237 -7.7117546e-06 0.0040908819 -380.45706 0 Loop time of 1.01274 on 1 procs for 601 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.456875058 -380.457062641 -380.457062641 Force two-norm initial, final = 0.251629 3.67622e-06 Force max component initial, final = 0.186929 3.57381e-06 Final line search alpha, max atom move = 1 3.57381e-06 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89624 | 0.89624 | 0.89624 | 0.0 | 88.50 Neigh | 0.024582 | 0.024582 | 0.024582 | 0.0 | 2.43 Comm | 0.023491 | 0.023491 | 0.023491 | 0.0 | 2.32 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.06 Other | | 0.06764 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 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 : 1437243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437243 -380.47204 -380.47204 -11.606756 -146.80414 240.71846 -128.73459 -380.47204 0 1437300 -380.47214 -380.47214 -9.8886545 -10.427669 -11.77171 -7.4665853 -380.47214 0 1437400 -380.47214 -380.47214 0.25321471 1.1863598 3.9794593 -4.406175 -380.47214 0 1437500 -380.47214 -380.47214 -1.089767 -3.6376712 -2.0620592 2.4304293 -380.47214 0 1437600 -380.47214 -380.47214 -0.51681222 -1.0786688 0.01047482 -0.48224266 -380.47214 0 1437700 -380.47214 -380.47214 -0.010076932 -0.020377628 -0.0041988694 -0.0056542989 -380.47214 0 1437800 -380.47214 -380.47214 -0.0024237445 -0.0047370399 -0.0017099368 -0.00082425694 -380.47214 0 1437900 -380.47214 -380.47214 -0.00011277953 1.21044e-05 -0.00025208271 -9.8360279e-05 -380.47214 0 1438000 -380.47214 -380.47214 -1.2252376e-06 -5.3430299e-06 1.9810737e-06 -3.1375661e-07 -380.47214 0 1438100 -380.47214 -380.47214 -1.0156241e-08 -9.9379844e-10 -1.0928738e-08 -1.8546186e-08 -380.47214 0 1438175 -380.47214 -380.47214 -7.3498738e-10 -7.066098e-09 -3.0904307e-09 7.9515665e-09 -380.47214 0 Loop time of 1.5619 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 = -380.472040228 -380.472144566 -380.472144566 Force two-norm initial, final = 0.271849 1.08278e-11 Force max component initial, final = 0.210262 6.94594e-12 Final line search alpha, max atom move = 1 6.94594e-12 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4102 | 1.4102 | 1.4102 | 0.0 | 90.29 Neigh | 0.0086915 | 0.0086915 | 0.0086915 | 0.0 | 0.56 Comm | 0.035371 | 0.035371 | 0.035371 | 0.0 | 2.26 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.00096202 | 0.00096202 | 0.00096202 | 0.0 | 0.06 Other | | 0.1065 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35986 ave 35986 max 35986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35986 Ave neighs/atom = 310.224 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 : 1438175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438175 -380.46526 -380.46526 5.0280695 -236.42912 277.20729 -25.693954 -380.46526 0 1438200 -380.46532 -380.46532 2.4454291 2.5430281 1.9320421 2.861217 -380.46532 0 1438300 -380.46532 -380.46532 -0.24779671 -2.042997 -0.57414296 1.8737498 -380.46532 0 1438400 -380.46532 -380.46532 -0.89515895 -1.2335752 -0.13211272 -1.3197889 -380.46532 0 1438500 -380.46532 -380.46532 0.34366034 0.32943713 0.18472655 0.51681735 -380.46532 0 1438600 -380.46532 -380.46532 0.60314442 0.55368277 0.68025604 0.57549446 -380.46532 0 1438700 -380.46532 -380.46532 0.001455131 0.0052952463 0.00027210766 -0.0012019608 -380.46532 0 1438748 -380.46532 -380.46532 2.6193881e-05 -0.00011304882 5.1544898e-05 0.00014008556 -380.46532 0 Loop time of 0.973061 on 1 procs for 573 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.465259414 -380.465322928 -380.465322928 Force two-norm initial, final = 0.319365 2.85884e-07 Force max component initial, final = 0.242128 1.22361e-07 Final line search alpha, max atom move = 1 1.22361e-07 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87921 | 0.87921 | 0.87921 | 0.0 | 90.36 Neigh | 0.0044811 | 0.0044811 | 0.0044811 | 0.0 | 0.46 Comm | 0.021842 | 0.021842 | 0.021842 | 0.0 | 2.24 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.06 Other | | 0.06682 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36002 ave 36002 max 36002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36002 Ave neighs/atom = 310.362 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 : 1438748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438748 -380.43538 -380.43538 12.128008 -303.74449 269.89443 70.234081 -380.43538 0 1438800 -380.43544 -380.43544 -0.030941517 -2.9529371 -0.51703044 3.377143 -380.43544 0 1438900 -380.43544 -380.43544 -0.35396164 -0.93571798 0.55758037 -0.68374731 -380.43544 0 1439000 -380.43545 -380.43545 0.086557304 0.2123291 0.024047937 0.023294879 -380.43545 0 1439100 -380.43545 -380.43545 -0.0013125189 -0.0010689999 -0.0039489519 0.001080395 -380.43545 0 1439200 -380.43545 -380.43545 -1.0127895e-05 -6.0038415e-05 3.568309e-05 -6.0283603e-06 -380.43545 0 1439300 -380.43545 -380.43545 -4.1704726e-08 -4.8757281e-08 -5.2290675e-08 -2.4066221e-08 -380.43545 0 1439400 -380.43545 -380.43545 5.1792438e-09 4.7688585e-09 5.3446687e-09 5.4242043e-09 -380.43545 0 1439432 -380.43545 -380.43545 -5.8698195e-10 6.1345836e-09 -2.6369496e-09 -5.2585798e-09 -380.43545 0 Loop time of 1.16592 on 1 procs for 684 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.435375106 -380.435445198 -380.435445198 Force two-norm initial, final = 0.360325 8.67598e-12 Force max component initial, final = 0.265307 5.3596e-12 Final line search alpha, max atom move = 1 5.3596e-12 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0473 | 1.0473 | 1.0473 | 0.0 | 89.82 Neigh | 0.012016 | 0.012016 | 0.012016 | 0.0 | 1.03 Comm | 0.02633 | 0.02633 | 0.02633 | 0.0 | 2.26 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.06 Other | | 0.07943 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35990 ave 35990 max 35990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35990 Ave neighs/atom = 310.259 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 : 1439432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439432 -380.38319 -380.38319 -9.4078927 -381.96919 199.97993 153.76558 -380.38319 0 1439500 -380.38329 -380.38329 4.1745132 5.1992162 3.9587215 3.3656018 -380.38329 0 1439600 -380.3833 -380.3833 -0.10669845 -0.24864117 1.3075431 -1.3789972 -380.3833 0 1439700 -380.3833 -380.3833 0.036545099 -0.064044365 -0.6049696 0.77864927 -380.3833 0 1439800 -380.3833 -380.3833 -0.030838686 -0.021815162 -0.037751041 -0.032949856 -380.3833 0 1439900 -380.3833 -380.3833 -0.0014111767 -0.0035371604 -0.00051367829 -0.00018269151 -380.3833 0 1440000 -380.3833 -380.3833 -0.00026505537 0.0010115069 0.00015973243 -0.0019664055 -380.3833 0 1440100 -380.3833 -380.3833 -0.00084266446 -0.00021363881 -0.001577543 -0.00073681159 -380.3833 0 1440200 -380.3833 -380.3833 -9.3582003e-08 -2.1900529e-07 -1.5296555e-07 9.1224824e-08 -380.3833 0 1440223 -380.3833 -380.3833 -7.458866e-07 -1.2603871e-07 -1.1505071e-06 -9.61114e-07 -380.3833 0 Loop time of 1.33861 on 1 procs for 791 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.383187758 -380.383295178 -380.383295178 Force two-norm initial, final = 0.400115 1.32786e-09 Force max component initial, final = 0.333635 1.00473e-09 Final line search alpha, max atom move = 1 1.00473e-09 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.208 | 1.208 | 1.208 | 0.0 | 90.24 Neigh | 0.0077808 | 0.0077808 | 0.0077808 | 0.0 | 0.58 Comm | 0.029757 | 0.029757 | 0.029757 | 0.0 | 2.22 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00082278 | 0.00082278 | 0.00082278 | 0.0 | 0.06 Other | | 0.09209 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35982 ave 35982 max 35982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35982 Ave neighs/atom = 310.19 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 : 1440223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440223 -380.44886 -380.44886 -146.61474 -127.38579 168.85502 -481.31344 -380.44886 0 1440300 -380.44962 -380.44962 -12.286342 3.4347702 0.50589685 -40.799693 -380.44962 0 1440400 -380.44965 -380.44965 -2.7035777 -4.9116546 -4.499793 1.3007146 -380.44965 0 1440500 -380.44965 -380.44965 0.46130976 -0.55240664 -0.38228544 2.3186214 -380.44965 0 1440600 -380.44965 -380.44965 -0.011866905 -0.36215752 0.022865977 0.30369082 -380.44965 0 1440700 -380.44965 -380.44965 0.0069240337 0.017398746 0.039100071 -0.035726716 -380.44965 0 1440800 -380.44965 -380.44965 0.0061719188 -0.0019243016 0.0081932759 0.012246782 -380.44965 0 1440900 -380.44965 -380.44965 -0.0032360195 -0.0083184671 -0.012591832 0.011202241 -380.44965 0 1441000 -380.44965 -380.44965 -6.26794e-06 -9.8901258e-05 -9.3997439e-05 0.00017409488 -380.44965 0 1441100 -380.44965 -380.44965 -3.9704954e-07 -3.7647879e-07 -3.0643835e-07 -5.0823147e-07 -380.44965 0 1441200 -380.44965 -380.44965 7.1537725e-09 1.3024913e-08 6.0909979e-09 2.3454065e-09 -380.44965 0 1441201 -380.44965 -380.44965 -1.9169961e-11 -2.9159649e-09 -1.958504e-09 4.8169591e-09 -380.44965 0 Loop time of 1.74745 on 1 procs for 978 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.4488606 -380.449648493 -380.449648493 Force two-norm initial, final = 0.467555 7.97016e-12 Force max component initial, final = 0.420404 4.20791e-12 Final line search alpha, max atom move = 1 4.20791e-12 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4821 | 1.4821 | 1.4821 | 0.0 | 84.81 Neigh | 0.10822 | 0.10822 | 0.10822 | 0.0 | 6.19 Comm | 0.043104 | 0.043104 | 0.043104 | 0.0 | 2.47 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.0010331 | 0.0010331 | 0.0010331 | 0.0 | 0.06 Other | | 0.1128 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36002 ave 36002 max 36002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36002 Ave neighs/atom = 310.362 Neighbor list builds = 162 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1441201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441201 -380.38772 -380.38772 -9.5476183 -412.51422 148.76137 235.11 -380.38772 0 1441300 -380.3879 -380.3879 -0.24692949 0.57458135 0.1127617 -1.4281315 -380.3879 0 1441400 -380.3879 -380.3879 -2.2581065 -3.593967 -2.6261889 -0.55416349 -380.3879 0 1441500 -380.3879 -380.3879 0.0016350331 -0.015992784 0.0047173689 0.016180515 -380.3879 0 1441600 -380.3879 -380.3879 -0.0077319313 0.036677824 -0.0096625417 -0.050211076 -380.3879 0 1441700 -380.3879 -380.3879 -9.8155515e-07 1.8817743e-06 4.3760523e-06 -9.2024921e-06 -380.3879 0 1441800 -380.3879 -380.3879 -3.9053474e-07 -6.4818606e-07 -2.9894484e-07 -2.2447333e-07 -380.3879 0 1441844 -380.3879 -380.3879 -7.1078222e-09 8.4371403e-09 -2.3566339e-08 -6.1942681e-09 -380.3879 0 Loop time of 1.07801 on 1 procs for 643 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.387720213 -380.387903588 -380.387903588 Force two-norm initial, final = 0.435461 2.35152e-11 Force max component initial, final = 0.360275 2.05788e-11 Final line search alpha, max atom move = 1 2.05788e-11 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96614 | 0.96614 | 0.96614 | 0.0 | 89.62 Neigh | 0.01519 | 0.01519 | 0.01519 | 0.0 | 1.41 Comm | 0.024258 | 0.024258 | 0.024258 | 0.0 | 2.25 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.06 Other | | 0.07164 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35978 ave 35978 max 35978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35978 Ave neighs/atom = 310.155 Neighbor list builds = 23 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 : 1441844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441844 -380.31164 -380.31164 45.020089 -383.94575 113.98484 405.02117 -380.31164 0 1441900 -380.31216 -380.31216 9.9065537 22.205231 10.709081 -3.1946506 -380.31216 0 1442000 -380.31218 -380.31218 0.99887521 3.5911859 0.53066448 -1.1252248 -380.31218 0 1442100 -380.31218 -380.31218 0.45052569 0.38604099 0.62147302 0.34406307 -380.31218 0 1442200 -380.31218 -380.31218 -0.0011423644 0.023928085 0.0035132515 -0.03086843 -380.31218 0 1442300 -380.31218 -380.31218 -6.2428404e-07 -7.8490929e-06 5.875394e-06 1.0084687e-07 -380.31218 0 1442400 -380.31218 -380.31218 1.3688277e-07 1.989871e-07 7.2961979e-08 1.3869921e-07 -380.31218 0 1442446 -380.31218 -380.31218 2.8546715e-08 5.2955581e-09 1.5667746e-08 6.4676842e-08 -380.31218 0 Loop time of 1.06939 on 1 procs for 602 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.311641969 -380.312176101 -380.312176101 Force two-norm initial, final = 0.501901 5.91927e-11 Force max component initial, final = 0.353727 5.64756e-11 Final line search alpha, max atom move = 1 5.64756e-11 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9422 | 0.9422 | 0.9422 | 0.0 | 88.11 Neigh | 0.029202 | 0.029202 | 0.029202 | 0.0 | 2.73 Comm | 0.024836 | 0.024836 | 0.024836 | 0.0 | 2.32 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.06 Other | | 0.07235 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1442446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442446 -380.22904 -380.22904 102.17685 -322.06704 95.941271 532.65631 -380.22904 0 1442500 -380.23006 -380.23006 -24.373222 -8.8799038 -50.314687 -13.925075 -380.23006 0 1442600 -380.23008 -380.23008 -0.71501158 -1.2084626 -0.65824029 -0.27833183 -380.23008 0 1442700 -380.23008 -380.23008 -0.061853752 0.14219562 -0.24251712 -0.085239762 -380.23008 0 1442800 -380.23008 -380.23008 -0.00072166006 -0.00078210791 -0.00061934599 -0.00076352628 -380.23008 0 1442900 -380.23008 -380.23008 -0.00033543222 -0.0013928292 0.00015303786 0.00023349472 -380.23008 0 1442930 -380.23008 -380.23008 -6.2959733e-06 5.2806113e-05 3.233617e-05 -0.0001040302 -380.23008 0 Loop time of 0.853718 on 1 procs for 484 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.229037257 -380.23008189 -380.23008189 Force two-norm initial, final = 0.559493 1.13985e-07 Force max component initial, final = 0.465211 9.08411e-08 Final line search alpha, max atom move = 1 9.08411e-08 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74386 | 0.74386 | 0.74386 | 0.0 | 87.13 Neigh | 0.032879 | 0.032879 | 0.032879 | 0.0 | 3.85 Comm | 0.020075 | 0.020075 | 0.020075 | 0.0 | 2.35 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.06 Other | | 0.05627 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 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 : 1442930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442930 -380.14985 -380.14985 151.62146 -204.83269 100.148 559.54905 -380.14985 0 1443000 -380.15111 -380.15111 3.872284 -2.0692889 -0.39757008 14.083711 -380.15111 0 1443100 -380.15112 -380.15112 -2.6692679 -4.9224974 0.36571564 -3.451022 -380.15112 0 1443200 -380.15112 -380.15112 0.67569191 -0.064383512 2.1154274 -0.023968127 -380.15112 0 1443300 -380.15112 -380.15112 -0.086103726 -0.400712 0.10167706 0.04072376 -380.15112 0 1443400 -380.15112 -380.15112 0.0015324277 0.0046853841 0.0031808496 -0.0032689506 -380.15112 0 1443500 -380.15112 -380.15112 0.0002726968 0.0003268803 -0.0017346099 0.00222582 -380.15112 0 1443600 -380.15112 -380.15112 -0.00065210814 -0.00073847983 -0.00041407756 -0.00080376702 -380.15112 0 1443700 -380.15112 -380.15112 -1.1582674e-07 1.4385084e-07 9.8082884e-08 -5.8941395e-07 -380.15112 0 1443800 -380.15112 -380.15112 -1.3608318e-11 4.5330106e-10 -1.4545528e-09 9.6042675e-10 -380.15112 0 1443843 -380.15112 -380.15112 -8.4658542e-09 -8.5106442e-09 -9.698174e-09 -7.1887443e-09 -380.15112 0 Loop time of 1.55801 on 1 procs for 913 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.149846996 -380.151121171 -380.151121171 Force two-norm initial, final = 0.540609 1.29566e-11 Force max component initial, final = 0.488736 8.4718e-12 Final line search alpha, max atom move = 1 8.4718e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.375 | 1.375 | 1.375 | 0.0 | 88.26 Neigh | 0.043672 | 0.043672 | 0.043672 | 0.0 | 2.80 Comm | 0.03578 | 0.03578 | 0.03578 | 0.0 | 2.30 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00093699 | 0.00093699 | 0.00093699 | 0.0 | 0.06 Other | | 0.1024 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35962 ave 35962 max 35962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35962 Ave neighs/atom = 310.017 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 : 1443843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443843 -380.08192 -380.08192 99.877438 -234.78138 91.332702 443.081 -380.08192 0 1443900 -380.08278 -380.08278 -11.677668 -7.3798813 -16.151377 -11.501746 -380.08278 0 1444000 -380.0828 -380.0828 -4.7774889 -4.3849167 -5.222017 -4.725533 -380.0828 0 1444100 -380.0828 -380.0828 -0.67885108 -0.43272208 -0.56783571 -1.0359955 -380.0828 0 1444200 -380.0828 -380.0828 -0.25133903 -0.61684881 -0.5725181 0.4353498 -380.0828 0 1444300 -380.0828 -380.0828 -0.00047968168 0.0031447319 0.0076684212 -0.012252198 -380.0828 0 1444400 -380.0828 -380.0828 1.8921179e-05 0.0001336027 4.4825831e-05 -0.00012166499 -380.0828 0 1444500 -380.0828 -380.0828 -6.5183635e-08 -3.3984228e-08 -9.2056772e-08 -6.9509906e-08 -380.0828 0 1444600 -380.0828 -380.0828 -7.896978e-09 -1.6940619e-08 -1.4173141e-08 7.422827e-09 -380.0828 0 1444625 -380.0828 -380.0828 -1.4320118e-09 -2.1044708e-09 -1.7956008e-09 -3.9596386e-10 -380.0828 0 Loop time of 1.37859 on 1 procs for 782 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.081917929 -380.082803952 -380.082803952 Force two-norm initial, final = 0.456129 5.77904e-12 Force max component initial, final = 0.387052 1.83876e-12 Final line search alpha, max atom move = 1 1.83876e-12 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2144 | 1.2144 | 1.2144 | 0.0 | 88.09 Neigh | 0.040317 | 0.040317 | 0.040317 | 0.0 | 2.92 Comm | 0.032123 | 0.032123 | 0.032123 | 0.0 | 2.33 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00084829 | 0.00084829 | 0.00084829 | 0.0 | 0.06 Other | | 0.09069 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 1444625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444625 -380.02794 -380.02794 -7.2921621 -341.33136 61.614286 257.84059 -380.02794 0 1444700 -380.02828 -380.02828 -6.0390271 -9.9279357 4.8313621 -13.020508 -380.02828 0 1444800 -380.02829 -380.02829 -0.4278426 -1.880851 -0.98479082 1.582114 -380.02829 0 1444900 -380.02829 -380.02829 0.001122565 -0.001258733 0.0023097559 0.0023166721 -380.02829 0 1445000 -380.02829 -380.02829 -0.0012490567 -0.0014332826 -0.0017780571 -0.00053583024 -380.02829 0 1445100 -380.02829 -380.02829 -3.1347211e-07 -1.1480602e-06 1.3013031e-06 -1.0936592e-06 -380.02829 0 1445200 -380.02829 -380.02829 -2.1318706e-07 -2.4249697e-07 -2.3179569e-07 -1.6526853e-07 -380.02829 0 1445233 -380.02829 -380.02829 8.3418905e-09 1.2480429e-08 5.8629813e-09 6.6822611e-09 -380.02829 0 Loop time of 1.09375 on 1 procs for 608 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.02793632 -380.028291233 -380.028291233 Force two-norm initial, final = 0.382493 1.57793e-11 Force max component initial, final = 0.298193 1.09053e-11 Final line search alpha, max atom move = 1 1.09053e-11 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93174 | 0.93174 | 0.93174 | 0.0 | 85.19 Neigh | 0.06512 | 0.06512 | 0.06512 | 0.0 | 5.95 Comm | 0.026515 | 0.026515 | 0.026515 | 0.0 | 2.42 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.06 Other | | 0.06955 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 Neighbor list builds = 84 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1445233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445233 -379.99112 -379.99112 -40.540998 -265.56878 24.450442 119.49535 -379.99112 0 1445300 -379.99121 -379.99121 -0.4221024 -0.42605235 -0.92967637 0.089421512 -379.99121 0 1445400 -379.99121 -379.99121 -2.1137493 -0.59500185 -3.7992825 -1.9469636 -379.99121 0 1445500 -379.99121 -379.99121 -0.089546153 0.11615886 -0.34254499 -0.042252326 -379.99121 0 1445600 -379.99121 -379.99121 -0.00026309905 -0.0004419256 0.00072972052 -0.0010770921 -379.99121 0 1445690 -379.99121 -379.99121 -1.7017622e-05 -3.1813662e-05 -1.7193619e-05 -2.0455848e-06 -379.99121 0 Loop time of 0.79743 on 1 procs for 457 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.991118054 -379.991214072 -379.991214072 Force two-norm initial, final = 0.25708 3.37157e-08 Force max component initial, final = 0.232006 2.77964e-08 Final line search alpha, max atom move = 1 2.77964e-08 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71148 | 0.71148 | 0.71148 | 0.0 | 89.22 Neigh | 0.013991 | 0.013991 | 0.013991 | 0.0 | 1.75 Comm | 0.018028 | 0.018028 | 0.018028 | 0.0 | 2.26 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.06 Other | | 0.05337 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5963 ave 5963 max 5963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 1445690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445690 -379.97567 -379.97567 -29.909356 -86.984297 -13.855828 11.112058 -379.97567 0 1445700 -379.97568 -379.97568 3.3567184 2.6443815 3.4635849 3.9621886 -379.97568 0 1445800 -379.97568 -379.97568 0.45978349 0.65993555 0.41066 0.30875491 -379.97568 0 1445900 -379.97568 -379.97568 0.58473936 1.0336653 0.068908829 0.65164398 -379.97568 0 1446000 -379.97568 -379.97568 0.39761214 0.21567258 0.54571724 0.4314466 -379.97568 0 1446100 -379.97568 -379.97568 0.10448391 0.079387156 0.074941394 0.15912319 -379.97568 0 1446200 -379.97568 -379.97568 0.00019394108 -0.002000634 0.00048286454 0.0020995927 -379.97568 0 1446219 -379.97568 -379.97568 -6.8961814e-06 -0.00091100172 7.0832266e-05 0.00081948091 -379.97568 0 Loop time of 0.911411 on 1 procs for 529 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.975671029 -379.97567856 -379.97567856 Force two-norm initial, final = 0.0779676 1.08946e-06 Force max component initial, final = 0.0759894 7.9587e-07 Final line search alpha, max atom move = 1 7.9587e-07 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82394 | 0.82394 | 0.82394 | 0.0 | 90.40 Neigh | 0.0058937 | 0.0058937 | 0.0058937 | 0.0 | 0.65 Comm | 0.019946 | 0.019946 | 0.019946 | 0.0 | 2.19 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.06 Other | | 0.06092 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1446219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446219 -379.98349 -379.98349 -13.56266 103.48079 -50.468324 -93.700441 -379.98349 0 1446300 -379.98356 -379.98356 1.322483 0.6705776 3.2229712 0.073900188 -379.98356 0 1446400 -379.98356 -379.98356 -1.49148 -2.2126326 -2.119758 -0.1420494 -379.98356 0 1446500 -379.98356 -379.98356 -0.18480343 -0.22783896 -0.1393283 -0.18724303 -379.98356 0 1446600 -379.98356 -379.98356 -7.808833e-05 0.00011671021 -0.00022304378 -0.00012793142 -379.98356 0 1446700 -379.98356 -379.98356 -3.4778059e-06 2.1545342e-05 -3.1947382e-05 -3.1378074e-08 -379.98356 0 1446800 -379.98356 -379.98356 -1.2770538e-08 5.8420512e-09 3.1515194e-08 -7.5668859e-08 -379.98356 0 1446898 -379.98356 -379.98356 3.8339714e-10 -1.7029223e-09 -1.3624446e-10 2.9893581e-09 -379.98356 0 Loop time of 1.14898 on 1 procs for 679 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.983489284 -379.983558936 -379.983558936 Force two-norm initial, final = 0.132465 4.79367e-12 Force max component initial, final = 0.0903987 2.61153e-12 Final line search alpha, max atom move = 1 2.61153e-12 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.035 | 1.035 | 1.035 | 0.0 | 90.08 Neigh | 0.011844 | 0.011844 | 0.011844 | 0.0 | 1.03 Comm | 0.025459 | 0.025459 | 0.025459 | 0.0 | 2.22 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.06 Other | | 0.07586 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 1446898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446898 -380.01372 -380.01372 -25.772688 217.22638 -82.045163 -212.49928 -380.01372 0 1446900 -380.01375 -380.01375 -35.516088 -44.457936 -47.604788 -14.485539 -380.01375 0 1447000 -380.01404 -380.01404 -5.8091314 -11.487843 -1.7332391 -4.206312 -380.01404 0 1447100 -380.01404 -380.01404 -0.23830883 0.015632014 -0.34887146 -0.38168706 -380.01404 0 1447200 -380.01404 -380.01404 -0.020629211 -0.0048196185 -0.014609925 -0.04245809 -380.01404 0 1447300 -380.01404 -380.01404 -8.7086827e-05 -0.00018930898 5.3227022e-05 -0.00012517853 -380.01404 0 1447400 -380.01404 -380.01404 -2.7567031e-08 2.3080114e-08 7.7621728e-09 -1.1354338e-07 -380.01404 0 1447500 -380.01404 -380.01404 -1.5670173e-08 1.7267524e-08 -4.5870807e-08 -1.8407238e-08 -380.01404 0 1447537 -380.01404 -380.01404 2.0379259e-09 1.9802774e-10 2.9181845e-09 2.9975653e-09 -380.01404 0 Loop time of 1.1113 on 1 procs for 639 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.01371973 -380.014037459 -380.014037459 Force two-norm initial, final = 0.280553 4.68759e-12 Force max component initial, final = 0.18976 2.61877e-12 Final line search alpha, max atom move = 1 2.61877e-12 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98076 | 0.98076 | 0.98076 | 0.0 | 88.25 Neigh | 0.032918 | 0.032918 | 0.032918 | 0.0 | 2.96 Comm | 0.025175 | 0.025175 | 0.025175 | 0.0 | 2.27 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.06 Other | | 0.07163 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1447537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447537 -380.06472 -380.06472 -100.13115 161.90286 -103.34241 -358.95389 -380.06472 0 1447600 -380.06554 -380.06554 -22.456842 -20.798074 -26.609316 -19.963136 -380.06554 0 1447700 -380.06556 -380.06556 -0.63044913 -12.541391 0.0053729318 10.644671 -380.06556 0 1447800 -380.06557 -380.06557 0.0073684919 0.076660231 -0.32474615 0.27019139 -380.06557 0 1447900 -380.06557 -380.06557 -0.0011772085 -0.0021303526 0.0083244757 -0.0097257485 -380.06557 0 1448000 -380.06557 -380.06557 4.9023096e-05 -0.0038926816 0.0044147712 -0.00037502035 -380.06557 0 1448100 -380.06557 -380.06557 7.6765075e-05 0.00012752223 1.4742305e-05 8.8030693e-05 -380.06557 0 1448200 -380.06557 -380.06557 5.5034331e-08 4.6978661e-08 5.3199023e-08 6.492531e-08 -380.06557 0 1448222 -380.06557 -380.06557 -7.8984109e-09 -1.034872e-08 2.5358851e-09 -1.5882398e-08 -380.06557 0 Loop time of 1.24883 on 1 procs for 685 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.064717779 -380.065568939 -380.065568939 Force two-norm initial, final = 0.366878 1.85013e-11 Force max component initial, final = 0.313551 1.38746e-11 Final line search alpha, max atom move = 1 1.38746e-11 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.082 | 1.082 | 1.082 | 0.0 | 86.64 Neigh | 0.055977 | 0.055977 | 0.055977 | 0.0 | 4.48 Comm | 0.029268 | 0.029268 | 0.029268 | 0.0 | 2.34 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.06 Other | | 0.08064 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 1448222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448222 -380.13454 -380.13454 -131.23506 161.353 -109.62407 -445.4341 -380.13454 0 1448300 -380.13573 -380.13573 -36.950678 -35.967338 -23.868589 -51.016109 -380.13573 0 1448400 -380.13576 -380.13576 12.446922 14.077656 13.517425 9.7456843 -380.13576 0 1448500 -380.13577 -380.13577 0.010742358 -0.67114472 -0.42452601 1.1278978 -380.13577 0 1448600 -380.13577 -380.13577 -0.067689491 0.38566479 -0.24272094 -0.34601233 -380.13577 0 1448700 -380.13577 -380.13577 -0.1743662 -0.31115307 -0.12559501 -0.086350535 -380.13577 0 1448800 -380.13577 -380.13577 -0.045358035 -0.077647002 0.0020782937 -0.060505397 -380.13577 0 1448900 -380.13577 -380.13577 -0.05767741 -0.060553918 -0.13252682 0.020048505 -380.13577 0 1449000 -380.13577 -380.13577 0.0016272475 -0.0027515073 0.0033092254 0.0043240244 -380.13577 0 1449100 -380.13577 -380.13577 4.0494603e-05 0.00055667274 -0.00035772052 -7.7468404e-05 -380.13577 0 1449200 -380.13577 -380.13577 -2.0971255e-05 -1.3746076e-06 -9.2298554e-05 3.0759396e-05 -380.13577 0 1449300 -380.13577 -380.13577 -2.1407159e-07 -2.0951063e-07 -1.9715364e-07 -2.3555049e-07 -380.13577 0 1449400 -380.13577 -380.13577 5.555656e-10 3.8393154e-09 -1.4440945e-09 -7.2852409e-10 -380.13577 0 1449440 -380.13577 -380.13577 -2.2836828e-09 7.1040455e-09 -2.388964e-09 -1.156613e-08 -380.13577 0 Loop time of 2.28045 on 1 procs for 1218 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.134542383 -380.135767437 -380.135767437 Force two-norm initial, final = 0.438267 1.44052e-11 Force max component initial, final = 0.389038 1.01028e-11 Final line search alpha, max atom move = 1 1.01028e-11 Iterations, force evaluations = 1218 2436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9449 | 1.9449 | 1.9449 | 0.0 | 85.28 Neigh | 0.1358 | 0.1358 | 0.1358 | 0.0 | 5.96 Comm | 0.054309 | 0.054309 | 0.054309 | 0.0 | 2.38 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.01 Modify | 0.001277 | 0.001277 | 0.001277 | 0.0 | 0.06 Other | | 0.1439 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 Neighbor list builds = 184 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1449440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449440 -380.21552 -380.21552 -53.804003 335.69884 -108.2851 -388.82575 -380.21552 0 1449500 -380.21638 -380.21638 12.807313 29.215273 21.404679 -12.198012 -380.21638 0 1449600 -380.21641 -380.21641 -4.1298461 -17.400061 -1.8631116 6.8736346 -380.21641 0 1449700 -380.21641 -380.21641 -0.22401682 -0.2657919 -0.16727979 -0.23897877 -380.21641 0 1449800 -380.21641 -380.21641 0.0066115108 0.039579606 -0.026635256 0.0068901828 -380.21641 0 1449805 -380.21641 -380.21641 0.033417064 0.08033181 -0.029586968 0.04950635 -380.21641 0 Loop time of 0.655864 on 1 procs for 365 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.215517951 -380.216413397 -380.216413397 Force two-norm initial, final = 0.467684 9.11751e-05 Force max component initial, final = 0.339539 7.01259e-05 Final line search alpha, max atom move = 1 7.01259e-05 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5607 | 0.5607 | 0.5607 | 0.0 | 85.49 Neigh | 0.038593 | 0.038593 | 0.038593 | 0.0 | 5.88 Comm | 0.015774 | 0.015774 | 0.015774 | 0.0 | 2.41 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Modify | 0.0003686 | 0.0003686 | 0.0003686 | 0.0 | 0.06 Other | | 0.04034 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1449805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449805 -380.29581 -380.29581 29.663394 457.47031 -129.43644 -239.04369 -380.29581 0 1449900 -380.29617 -380.29617 -2.0134555 -1.9056798 -2.9741648 -1.1605221 -380.29617 0 1450000 -380.29617 -380.29617 0.4668672 -0.96995849 2.6772503 -0.30669017 -380.29617 0 1450100 -380.29617 -380.29617 0.21130582 0.30409264 0.054447299 0.27537753 -380.29617 0 1450200 -380.29617 -380.29617 0.00012983314 -0.0042313174 0.0034904312 0.0011303856 -380.29617 0 1450300 -380.29617 -380.29617 7.8463855e-07 2.9074223e-07 -1.5879363e-06 3.6511097e-06 -380.29617 0 1450400 -380.29617 -380.29617 7.6966091e-09 4.7176229e-08 5.2946432e-08 -7.7032834e-08 -380.29617 0 1450470 -380.29617 -380.29617 -2.8264683e-08 -2.3456619e-08 -3.4548282e-08 -2.6789148e-08 -380.29617 0 Loop time of 1.1849 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 = -380.295807906 -380.296170182 -380.296170182 Force two-norm initial, final = 0.467883 4.49698e-11 Force max component initial, final = 0.399446 3.01707e-11 Final line search alpha, max atom move = 1 3.01707e-11 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0455 | 1.0455 | 1.0455 | 0.0 | 88.23 Neigh | 0.035275 | 0.035275 | 0.035275 | 0.0 | 2.98 Comm | 0.02689 | 0.02689 | 0.02689 | 0.0 | 2.27 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 0.06 Other | | 0.0764 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 1450470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450470 -380.36525 -380.36525 94.470266 514.37036 -164.61796 -66.34161 -380.36525 0 1450500 -380.36536 -380.36536 -4.8255856 -0.32711734 -10.329449 -3.8201903 -380.36536 0 1450600 -380.36536 -380.36536 0.11858931 -0.47813625 0.91357486 -0.07967067 -380.36536 0 1450700 -380.36536 -380.36536 0.024610247 -0.66004315 -0.16556962 0.8994435 -380.36536 0 1450800 -380.36536 -380.36536 -0.010999988 -0.0056050063 -0.028628552 0.0012335941 -380.36536 0 1450900 -380.36536 -380.36536 4.9641385e-05 4.595182e-05 4.2194492e-05 6.0777844e-05 -380.36536 0 1451000 -380.36536 -380.36536 9.3054517e-09 -1.0945519e-08 -1.0743908e-07 1.4630096e-07 -380.36536 0 1451008 -380.36536 -380.36536 5.7824653e-09 -1.537208e-07 1.0828515e-07 6.2783051e-08 -380.36536 0 Loop time of 0.94424 on 1 procs for 538 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.365249319 -380.365364403 -380.365364403 Force two-norm initial, final = 0.475342 2.26906e-10 Force max component initial, final = 0.449127 1.34186e-10 Final line search alpha, max atom move = 1 1.34186e-10 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85096 | 0.85096 | 0.85096 | 0.0 | 90.12 Neigh | 0.0090027 | 0.0090027 | 0.0090027 | 0.0 | 0.95 Comm | 0.0207 | 0.0207 | 0.0207 | 0.0 | 2.19 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.06 Other | | 0.06284 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 1451008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451008 -380.41685 -380.41685 128.80954 535.21017 -205.77876 56.99723 -380.41685 0 1451100 -380.41698 -380.41698 -3.5607899 -5.0836083 -5.2381953 -0.36056607 -380.41698 0 1451200 -380.41698 -380.41698 -2.1992332 -2.1789179 -2.6180093 -1.8007725 -380.41698 0 1451300 -380.41698 -380.41698 -1.2231878 -1.2339494 -0.79012861 -1.6454852 -380.41698 0 1451400 -380.41698 -380.41698 0.0093251083 -0.10707291 0.090960209 0.044088031 -380.41698 0 1451500 -380.41698 -380.41698 0.00034165207 0.0009455921 0.0006424094 -0.00056304528 -380.41698 0 1451600 -380.41698 -380.41698 -8.8705722e-06 2.9428238e-06 1.6827168e-05 -4.6381709e-05 -380.41698 0 1451700 -380.41698 -380.41698 -8.0555072e-06 -3.5433141e-06 -2.8528462e-06 -1.7770361e-05 -380.41698 0 1451779 -380.41698 -380.41698 -2.8457092e-08 -2.5204873e-08 -5.5218249e-08 -4.9481538e-09 -380.41698 0 Loop time of 1.34275 on 1 procs for 771 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.416850132 -380.416977982 -380.416977982 Force two-norm initial, final = 0.503578 7.47445e-11 Force max component initial, final = 0.467351 4.82327e-11 Final line search alpha, max atom move = 1 4.82327e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2181 | 1.2181 | 1.2181 | 0.0 | 90.72 Neigh | 0.0050442 | 0.0050442 | 0.0050442 | 0.0 | 0.38 Comm | 0.028959 | 0.028959 | 0.028959 | 0.0 | 2.16 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 0.06 Other | | 0.08971 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35962 ave 35962 max 35962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35962 Ave neighs/atom = 310.017 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 : 1451779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451779 -380.44657 -380.44657 102.18268 460.27629 -269.82706 116.09883 -380.44657 0 1451800 -380.44672 -380.44672 -22.718442 -21.577043 -33.676002 -12.902282 -380.44672 0 1451900 -380.44672 -380.44672 -0.026738681 -0.025627152 -0.21150387 0.15691497 -380.44672 0 1452000 -380.44672 -380.44672 -0.0069365983 -0.014847972 0.0012629574 -0.0072247801 -380.44672 0 1452100 -380.44672 -380.44672 -0.0084465142 -0.010722322 -0.0053084269 -0.0093087936 -380.44672 0 1452200 -380.44672 -380.44672 1.8707427e-06 1.595703e-05 -1.2552608e-05 2.2078069e-06 -380.44672 0 1452300 -380.44672 -380.44672 5.1171084e-08 1.3640257e-06 -9.7933045e-07 -2.3118195e-07 -380.44672 0 1452302 -380.44672 -380.44672 1.2446925e-07 9.29388e-08 1.1268616e-07 1.6778279e-07 -380.44672 0 Loop time of 0.943262 on 1 procs for 523 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.446571255 -380.446724843 -380.446724843 Force two-norm initial, final = 0.477563 2.6323e-10 Force max component initial, final = 0.401955 1.46529e-10 Final line search alpha, max atom move = 1 1.46529e-10 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84053 | 0.84053 | 0.84053 | 0.0 | 89.11 Neigh | 0.018846 | 0.018846 | 0.018846 | 0.0 | 2.00 Comm | 0.021009 | 0.021009 | 0.021009 | 0.0 | 2.23 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.06 Other | | 0.06216 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 1452302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452302 -380.45273 -380.45273 64.383097 349.26558 -296.85678 140.74049 -380.45273 0 1452400 -380.45289 -380.45289 -2.2392729 -1.4164053 -2.6872969 -2.6141166 -380.45289 0 1452500 -380.45289 -380.45289 -0.15491582 -0.066611991 -0.40103526 0.0028997877 -380.45289 0 1452600 -380.45289 -380.45289 -0.18314979 -0.10711833 -0.48756753 0.045236491 -380.45289 0 1452700 -380.45289 -380.45289 0.004445151 0.0060823127 -0.020425601 0.027678741 -380.45289 0 1452800 -380.45289 -380.45289 0.00038448582 0.0014730917 -0.00094072976 0.00062109553 -380.45289 0 1452900 -380.45289 -380.45289 3.6560354e-06 1.303109e-06 3.2333007e-06 6.4316965e-06 -380.45289 0 1453000 -380.45289 -380.45289 7.4358735e-07 2.542351e-07 1.2390037e-06 7.3752322e-07 -380.45289 0 1453100 -380.45289 -380.45289 7.3390441e-09 1.1894305e-08 -1.526993e-08 2.5392757e-08 -380.45289 0 1453158 -380.45289 -380.45289 -5.3511112e-10 -1.5619314e-09 -1.1147439e-09 1.0713419e-09 -380.45289 0 Loop time of 1.50904 on 1 procs for 856 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.452731349 -380.452887603 -380.452887603 Force two-norm initial, final = 0.419705 2.62232e-12 Force max component initial, final = 0.305034 1.36389e-12 Final line search alpha, max atom move = 1 1.36389e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3427 | 1.3427 | 1.3427 | 0.0 | 88.98 Neigh | 0.032691 | 0.032691 | 0.032691 | 0.0 | 2.17 Comm | 0.033655 | 0.033655 | 0.033655 | 0.0 | 2.23 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00090075 | 0.00090075 | 0.00090075 | 0.0 | 0.06 Other | | 0.0989 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 1453158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453158 -380.43614 -380.43614 42.300244 229.01405 -269.71987 167.60655 -380.43614 0 1453200 -380.43631 -380.43631 3.8073685 5.0838719 3.3276288 3.0106047 -380.43631 0 1453300 -380.43631 -380.43631 1.2956927 1.7751592 1.714305 0.39761381 -380.43631 0 1453400 -380.43631 -380.43631 0.31220697 0.038673595 -0.0046743627 0.90262167 -380.43631 0 1453500 -380.43631 -380.43631 -0.022131065 0.021173897 0.023013976 -0.11058107 -380.43631 0 1453600 -380.43631 -380.43631 0.0049260694 0.015073844 0.0011448242 -0.0014404601 -380.43631 0 1453700 -380.43631 -380.43631 0.065136725 0.067155114 0.10121126 0.027043798 -380.43631 0 1453800 -380.43631 -380.43631 0.020795926 0.063886671 -0.012109007 0.010610113 -380.43631 0 1453900 -380.43631 -380.43631 -0.0079901216 -0.0048547528 -0.010097213 -0.0090183991 -380.43631 0 1454000 -380.43631 -380.43631 -8.8807388e-06 -1.9581057e-05 -1.883873e-05 1.1777571e-05 -380.43631 0 1454100 -380.43631 -380.43631 1.6735412e-08 2.1833114e-09 -3.7337661e-08 8.5360585e-08 -380.43631 0 1454154 -380.43631 -380.43631 1.7331203e-08 1.9298557e-08 1.6615463e-08 1.6079589e-08 -380.43631 0 Loop time of 1.72509 on 1 procs for 996 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.436143514 -380.436314315 -380.436314315 Force two-norm initial, final = 0.343476 2.89022e-11 Force max component initial, final = 0.235577 1.68539e-11 Final line search alpha, max atom move = 1 1.68539e-11 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.55 | 1.55 | 1.55 | 0.0 | 89.85 Neigh | 0.02479 | 0.02479 | 0.02479 | 0.0 | 1.44 Comm | 0.037323 | 0.037323 | 0.037323 | 0.0 | 2.16 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.01 Modify | 0.001035 | 0.001035 | 0.001035 | 0.0 | 0.06 Other | | 0.1117 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1454154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454154 -380.39867 -380.39867 31.284262 103.25925 -214.45627 205.04981 -380.39867 0 1454200 -380.39886 -380.39886 -29.242399 -34.657408 -32.327491 -20.742296 -380.39886 0 1454300 -380.39887 -380.39887 0.48357728 0.61621213 0.022153376 0.81236633 -380.39887 0 1454400 -380.39887 -380.39887 -0.028861801 -0.033959598 -0.026037682 -0.026588122 -380.39887 0 1454500 -380.39887 -380.39887 -0.00021258258 -0.00069147008 0.00067888515 -0.00062516281 -380.39887 0 1454600 -380.39887 -380.39887 -5.4467522e-08 -2.2080535e-06 2.7247842e-06 -6.8013326e-07 -380.39887 0 1454700 -380.39887 -380.39887 6.1438083e-08 1.4339618e-07 1.3068749e-07 -8.9769427e-08 -380.39887 0 1454800 -380.39887 -380.39887 -1.8288942e-09 -1.7960598e-09 -1.8132061e-09 -1.8774165e-09 -380.39887 0 1454825 -380.39887 -380.39887 3.6498914e-10 -2.9076013e-10 2.2364626e-09 -8.5073501e-10 -380.39887 0 Loop time of 1.19209 on 1 procs for 671 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.398667068 -380.398870658 -380.398870658 Force two-norm initial, final = 0.277068 2.45679e-12 Force max component initial, final = 0.187319 1.95385e-12 Final line search alpha, max atom move = 1 1.95385e-12 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0595 | 1.0595 | 1.0595 | 0.0 | 88.88 Neigh | 0.027478 | 0.027478 | 0.027478 | 0.0 | 2.31 Comm | 0.026672 | 0.026672 | 0.026672 | 0.0 | 2.24 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.06 Other | | 0.07762 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1454825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454825 -380.34226 -380.34226 20.922566 -23.634081 -148.61394 235.01572 -380.34226 0 1454900 -380.34248 -380.34248 -4.8854821 -3.7695405 -9.1678042 -1.7191016 -380.34248 0 1455000 -380.34249 -380.34249 0.05716178 0.0737227 0.023278334 0.074484306 -380.34249 0 1455100 -380.34249 -380.34249 0.01456167 0.020651892 0.020407712 0.0026254048 -380.34249 0 1455200 -380.34249 -380.34249 -0.0034506548 0.0039720383 0.0010925005 -0.015416503 -380.34249 0 1455232 -380.34249 -380.34249 -0.0055474831 -0.010574406 0.00023595552 -0.0063039988 -380.34249 0 Loop time of 0.745192 on 1 procs for 407 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.342256088 -380.342487091 -380.342487091 Force two-norm initial, final = 0.247577 1.14419e-05 Force max component initial, final = 0.205287 9.23738e-06 Final line search alpha, max atom move = 1 9.23738e-06 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64805 | 0.64805 | 0.64805 | 0.0 | 86.96 Neigh | 0.031467 | 0.031467 | 0.031467 | 0.0 | 4.22 Comm | 0.017174 | 0.017174 | 0.017174 | 0.0 | 2.30 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.05 Other | | 0.04802 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 1455232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455232 -380.26843 -380.26843 7.0116991 -146.89586 -85.835165 253.76612 -380.26843 0 1455300 -380.26869 -380.26869 -5.6347856 -1.8196498 -1.742343 -13.342364 -380.26869 0 1455400 -380.26869 -380.26869 1.3435814 -0.0060912054 2.6456113 1.3912241 -380.26869 0 1455500 -380.2687 -380.2687 -0.41423533 0.065462403 -1.5464975 0.2383291 -380.2687 0 1455600 -380.2687 -380.2687 2.0387034 2.4909599 1.8313886 1.7937618 -380.2687 0 1455700 -380.2687 -380.2687 0.030304984 0.046167682 0.09310609 -0.04835882 -380.2687 0 1455800 -380.2687 -380.2687 0.0077327373 0.01582445 0.0049250707 0.0024486915 -380.2687 0 1455861 -380.2687 -380.2687 -0.00016666959 -0.00019294431 -0.0013312012 0.0010241367 -380.2687 0 Loop time of 1.11577 on 1 procs for 629 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.268434297 -380.268696226 -380.268696226 Force two-norm initial, final = 0.271318 1.9508e-06 Force max component initial, final = 0.221674 1.16291e-06 Final line search alpha, max atom move = 1 1.16291e-06 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98847 | 0.98847 | 0.98847 | 0.0 | 88.59 Neigh | 0.02912 | 0.02912 | 0.02912 | 0.0 | 2.61 Comm | 0.024971 | 0.024971 | 0.024971 | 0.0 | 2.24 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.01 Modify | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.06 Other | | 0.07244 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 1455861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455861 -380.17817 -380.17817 4.2465934 -244.5656 -33.746859 291.05224 -380.17817 0 1455900 -380.17854 -380.17854 -0.035794376 4.7966783 -8.7511888 3.8471274 -380.17854 0 1456000 -380.17855 -380.17855 -0.1198013 -0.17335923 -0.17624053 -0.0098041351 -380.17855 0 1456100 -380.17855 -380.17855 7.4891963e-05 0.012422429 0.0036294234 -0.015827176 -380.17855 0 1456200 -380.17855 -380.17855 2.8174777e-05 6.3745672e-05 4.209528e-05 -2.131662e-05 -380.17855 0 1456300 -380.17855 -380.17855 -4.722511e-09 -1.0089213e-07 -1.0056654e-07 1.8729113e-07 -380.17855 0 1456335 -380.17855 -380.17855 -1.6043873e-08 -2.6454874e-09 -1.8398302e-08 -2.7087829e-08 -380.17855 0 Loop time of 0.861009 on 1 procs for 474 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.178166388 -380.178554829 -380.178554829 Force two-norm initial, final = 0.339394 3.64918e-11 Force max component initial, final = 0.254251 2.36594e-11 Final line search alpha, max atom move = 1 2.36594e-11 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76059 | 0.76059 | 0.76059 | 0.0 | 88.34 Neigh | 0.024171 | 0.024171 | 0.024171 | 0.0 | 2.81 Comm | 0.019465 | 0.019465 | 0.019465 | 0.0 | 2.26 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.06 Other | | 0.05616 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 1456335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456335 -380.07278 -380.07278 3.7427123 -346.64257 -3.2414615 361.11217 -380.07278 0 1456400 -380.07349 -380.07349 34.497178 38.312632 24.854641 40.324262 -380.07349 0 1456500 -380.0735 -380.0735 -0.4642913 1.3387162 -0.39352828 -2.3380618 -380.0735 0 1456600 -380.0735 -380.0735 0.28743043 0.69501885 0.27245352 -0.10518107 -380.0735 0 1456700 -380.0735 -380.0735 0.0023760984 -0.00059033584 -0.00044905654 0.0081676875 -380.0735 0 1456800 -380.0735 -380.0735 1.2414759e-06 -3.5498354e-06 1.2673392e-05 -5.3991288e-06 -380.0735 0 1456885 -380.0735 -380.0735 -1.1740007e-07 -8.1195697e-08 2.2595558e-08 -2.9360007e-07 -380.0735 0 Loop time of 0.978118 on 1 procs for 550 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.072775575 -380.073503591 -380.073503591 Force two-norm initial, final = 0.446596 4.56303e-10 Force max component initial, final = 0.315459 2.56437e-10 Final line search alpha, max atom move = 1 2.56437e-10 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87408 | 0.87408 | 0.87408 | 0.0 | 89.36 Neigh | 0.017221 | 0.017221 | 0.017221 | 0.0 | 1.76 Comm | 0.021695 | 0.021695 | 0.021695 | 0.0 | 2.22 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.06 Other | | 0.06442 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 1456885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456885 -379.95504 -379.95504 0.92950486 -445.0896 11.644041 436.23408 -379.95504 0 1456900 -379.95618 -379.95618 -2.4024884 -30.51168 -65.065429 88.369643 -379.95618 0 1457000 -379.95629 -379.95629 -4.934472 -6.285828 -3.3420414 -5.1755467 -379.95629 0 1457100 -379.9563 -379.9563 -0.42665469 -1.9582963 -4.3769048 5.0552371 -379.9563 0 1457200 -379.9563 -379.9563 -0.9486465 -0.21198297 -0.76166865 -1.8722879 -379.9563 0 1457300 -379.9563 -379.9563 0.037872974 -0.075216153 0.18865626 0.00017881671 -379.9563 0 1457400 -379.9563 -379.9563 0.00016315393 0.0021345339 -0.0015332499 -0.00011182213 -379.9563 0 1457500 -379.9563 -379.9563 0.00086631958 0.00023385531 0.001792954 0.00057214938 -379.9563 0 1457600 -379.9563 -379.9563 -5.0515298e-05 -5.7363313e-05 -7.8777909e-05 -1.5404673e-05 -379.9563 0 1457700 -379.9563 -379.9563 7.4642747e-09 1.0088659e-08 8.7194371e-09 3.5847283e-09 -379.9563 0 Loop time of 1.45553 on 1 procs for 815 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.955037824 -379.956298421 -379.956298421 Force two-norm initial, final = 0.55787 1.44567e-11 Force max component initial, final = 0.388829 8.81649e-12 Final line search alpha, max atom move = 1 8.81649e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2826 | 1.2826 | 1.2826 | 0.0 | 88.12 Neigh | 0.045225 | 0.045225 | 0.045225 | 0.0 | 3.11 Comm | 0.033128 | 0.033128 | 0.033128 | 0.0 | 2.28 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00090623 | 0.00090623 | 0.00090623 | 0.0 | 0.06 Other | | 0.09354 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 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 : 1457700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457700 -379.83102 -379.83102 44.648331 -412.31329 50.872644 495.38564 -379.83102 0 1457800 -379.83284 -379.83284 3.7410428 6.626672 5.3022907 -0.70583419 -379.83284 0 1457900 -379.83284 -379.83284 -0.39320582 -1.1347961 -0.21680872 0.17198737 -379.83284 0 1458000 -379.83284 -379.83284 -1.0104326 -0.67378239 -1.1701855 -1.18733 -379.83284 0 1458100 -379.83284 -379.83284 0.02050599 -0.0022914726 -0.026675603 0.090485045 -379.83284 0 1458200 -379.83284 -379.83284 0.00014903033 0.00047330097 0.005233534 -0.005259744 -379.83284 0 1458300 -379.83284 -379.83284 -3.8985333e-05 6.8538768e-07 -7.7009554e-05 -4.0631831e-05 -379.83284 0 1458400 -379.83284 -379.83284 -6.8243404e-06 1.192372e-05 -2.1550176e-05 -1.0846565e-05 -379.83284 0 1458500 -379.83284 -379.83284 -3.5392703e-09 -1.3267742e-07 4.5913208e-08 7.6146402e-08 -379.83284 0 1458593 -379.83284 -379.83284 4.0635181e-09 4.91764e-09 5.1599349e-09 2.1129795e-09 -379.83284 0 Loop time of 1.59815 on 1 procs for 893 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.831020379 -379.832843747 -379.832843747 Force two-norm initial, final = 0.583468 9.48471e-12 Force max component initial, final = 0.432783 4.50772e-12 Final line search alpha, max atom move = 1 4.50772e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4226 | 1.4226 | 1.4226 | 0.0 | 89.01 Neigh | 0.034398 | 0.034398 | 0.034398 | 0.0 | 2.15 Comm | 0.03542 | 0.03542 | 0.03542 | 0.0 | 2.22 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00091696 | 0.00091696 | 0.00091696 | 0.0 | 0.06 Other | | 0.1047 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 1458593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458593 -379.71008 -379.71008 119.89056 -276.9007 99.811848 536.76051 -379.71008 0 1458600 -379.71177 -379.71177 -5.2681437 -29.337986 -12.91773 26.451285 -379.71177 0 1458700 -379.71235 -379.71235 -4.1698426 -3.4557109 -6.4304704 -2.6233465 -379.71235 0 1458800 -379.71235 -379.71235 -1.7357253 -0.77239655 -1.3617621 -3.0730173 -379.71235 0 1458900 -379.71235 -379.71235 -1.0870291 -1.3886756 -1.2817233 -0.59068831 -379.71235 0 1459000 -379.71236 -379.71236 0.23705617 0.044712427 0.33077563 0.33568046 -379.71236 0 1459100 -379.71236 -379.71236 0.065349992 0.021634859 0.091139824 0.083275293 -379.71236 0 1459200 -379.71236 -379.71236 0.012694006 0.0039221072 0.016790874 0.017369036 -379.71236 0 1459300 -379.71236 -379.71236 2.2982275e-05 -0.00064198324 -0.00046675807 0.0011776881 -379.71236 0 1459400 -379.71236 -379.71236 9.9540656e-06 0.00010092869 -3.236225e-05 -3.8704244e-05 -379.71236 0 1459500 -379.71236 -379.71236 -7.8702279e-08 -6.1454685e-08 -6.8790373e-08 -1.0586178e-07 -379.71236 0 1459572 -379.71236 -379.71236 -5.9886958e-10 4.3939728e-09 8.8460359e-09 -1.5036617e-08 -379.71236 0 Loop time of 1.74523 on 1 procs for 979 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.710075387 -379.712355197 -379.712355197 Force two-norm initial, final = 0.558543 1.59971e-11 Force max component initial, final = 0.468971 1.31364e-11 Final line search alpha, max atom move = 1 1.31364e-11 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5567 | 1.5567 | 1.5567 | 0.0 | 89.20 Neigh | 0.033054 | 0.033054 | 0.033054 | 0.0 | 1.89 Comm | 0.039164 | 0.039164 | 0.039164 | 0.0 | 2.24 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.0010457 | 0.0010457 | 0.0010457 | 0.0 | 0.06 Other | | 0.115 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 Neighbor list builds = 43 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 : 1459572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459572 -379.60218 -379.60218 181.28599 -138.69945 132.41202 550.14539 -379.60218 0 1459600 -379.60447 -379.60447 12.473902 21.019862 -59.13777 75.539615 -379.60447 0 1459700 -379.60459 -379.60459 1.5226323 3.6566007 -5.2621625 6.1734586 -379.60459 0 1459800 -379.6046 -379.6046 -0.43789567 -0.084592182 -0.5939222 -0.63517262 -379.6046 0 1459900 -379.6046 -379.6046 0.0086176116 0.0065367702 0.00046545254 0.018850612 -379.6046 0 1460000 -379.6046 -379.6046 8.595437e-05 0.00048813693 0.00057914722 -0.00080942103 -379.6046 0 1460100 -379.6046 -379.6046 0.00031900144 4.8387247e-06 1.9464881e-05 0.00093270073 -379.6046 0 1460121 -379.6046 -379.6046 -1.143992e-05 -0.00021827908 0.00023294066 -4.8981343e-05 -379.6046 0 Loop time of 0.992063 on 1 procs for 549 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.602178453 -379.604598135 -379.604598135 Force two-norm initial, final = 0.533365 2.86233e-07 Force max component initial, final = 0.480751 2.03592e-07 Final line search alpha, max atom move = 1 2.03592e-07 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85357 | 0.85357 | 0.85357 | 0.0 | 86.04 Neigh | 0.051685 | 0.051685 | 0.051685 | 0.0 | 5.21 Comm | 0.023323 | 0.023323 | 0.023323 | 0.0 | 2.35 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.06 Other | | 0.06275 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 Neighbor list builds = 74 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1460121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460121 -379.51471 -379.51471 170.69196 -127.62354 130.78119 508.91822 -379.51471 0 1460200 -379.51662 -379.51662 6.2652107 11.136393 16.960767 -9.3015277 -379.51662 0 1460300 -379.51665 -379.51665 8.5114906 13.177827 10.710407 1.6462377 -379.51665 0 1460400 -379.51666 -379.51666 2.3040031 6.7160262 0.37179364 -0.17581051 -379.51666 0 1460500 -379.51667 -379.51667 -0.031874068 -0.014920838 -0.022313803 -0.058387564 -379.51667 0 1460600 -379.51667 -379.51667 -0.022382259 -0.027952612 -0.010180594 -0.029013572 -379.51667 0 1460700 -379.51667 -379.51667 -0.00053616013 -0.00118551 0.0014722018 -0.0018951721 -379.51667 0 1460800 -379.51667 -379.51667 -1.7681825e-05 -6.2059756e-05 0.00016194122 -0.00015292694 -379.51667 0 1460900 -379.51667 -379.51667 2.3567615e-07 4.3744872e-07 6.7531923e-08 2.0204782e-07 -379.51667 0 1460974 -379.51667 -379.51667 3.3008637e-08 5.7393875e-08 2.7810302e-08 1.3821733e-08 -379.51667 0 Loop time of 1.54648 on 1 procs for 853 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.514709981 -379.516667565 -379.516667565 Force two-norm initial, final = 0.491245 5.71748e-11 Force max component initial, final = 0.444839 5.01856e-11 Final line search alpha, max atom move = 1 5.01856e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3506 | 1.3506 | 1.3506 | 0.0 | 87.34 Neigh | 0.059765 | 0.059765 | 0.059765 | 0.0 | 3.86 Comm | 0.035793 | 0.035793 | 0.035793 | 0.0 | 2.31 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00092316 | 0.00092316 | 0.00092316 | 0.0 | 0.06 Other | | 0.09919 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 1460974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460974 -379.44929 -379.44929 69.668571 -293.52898 102.86362 399.67108 -379.44929 0 1461000 -379.45024 -379.45024 -119.5132 -115.31774 -121.99732 -121.22455 -379.45024 0 1461100 -379.45034 -379.45034 -2.5055179 -4.2641975 -1.4275992 -1.8247572 -379.45034 0 1461200 -379.45034 -379.45034 -0.0070172215 -1.4651899 1.061681 0.38245724 -379.45034 0 1461300 -379.45034 -379.45034 0.38028516 0.21293439 0.52550393 0.40241715 -379.45034 0 1461400 -379.45034 -379.45034 0.0089425539 0.081866953 0.029451733 -0.084491024 -379.45034 0 1461500 -379.45034 -379.45034 0.0030606517 0.016957336 -0.01791041 0.010135029 -379.45034 0 1461600 -379.45034 -379.45034 3.8296001e-05 5.4175513e-05 0.00012507295 -6.4360459e-05 -379.45034 0 1461700 -379.45034 -379.45034 1.3447711e-06 6.1461032e-06 -3.4698797e-06 1.3580897e-06 -379.45034 0 1461800 -379.45034 -379.45034 1.6150514e-09 -7.0520222e-09 1.8879046e-08 -6.9818691e-09 -379.45034 0 1461844 -379.45034 -379.45034 -4.6041344e-08 -8.9428036e-08 -1.5253105e-08 -3.3442892e-08 -379.45034 0 Loop time of 1.56144 on 1 procs for 870 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.449291976 -379.450342703 -379.450342703 Force two-norm initial, final = 0.4514 8.51026e-11 Force max component initial, final = 0.34944 7.82172e-11 Final line search alpha, max atom move = 1 7.82172e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3815 | 1.3815 | 1.3815 | 0.0 | 88.47 Neigh | 0.041496 | 0.041496 | 0.041496 | 0.0 | 2.66 Comm | 0.035343 | 0.035343 | 0.035343 | 0.0 | 2.26 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00093532 | 0.00093532 | 0.00093532 | 0.0 | 0.06 Other | | 0.102 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 1461844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461844 -379.4053 -379.4053 32.112811 -294.34183 74.069352 316.61091 -379.4053 0 1461900 -379.40581 -379.40581 -8.8975811 -16.883993 9.0236838 -18.832434 -379.40581 0 1462000 -379.40583 -379.40583 -0.3762281 -0.37614734 -0.55549628 -0.19704069 -379.40583 0 1462100 -379.40583 -379.40583 0.2716677 0.24002229 0.22559602 0.3493848 -379.40583 0 1462200 -379.40583 -379.40583 -0.00018923455 0.0034653585 0.0032057366 -0.0072387988 -379.40583 0 1462300 -379.40583 -379.40583 -1.420788e-05 2.7799398e-05 -5.1214409e-05 -1.920863e-05 -379.40583 0 1462400 -379.40583 -379.40583 2.0423828e-09 7.4468207e-10 -7.8228742e-10 6.1647538e-09 -379.40583 0 1462432 -379.40583 -379.40583 2.4771809e-08 6.662849e-08 -1.8800161e-08 2.6487098e-08 -379.40583 0 Loop time of 1.03279 on 1 procs for 588 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.405301274 -379.405829329 -379.405829329 Force two-norm initial, final = 0.387115 6.50342e-11 Force max component initial, final = 0.276866 5.82825e-11 Final line search alpha, max atom move = 1 5.82825e-11 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90687 | 0.90687 | 0.90687 | 0.0 | 87.81 Neigh | 0.034607 | 0.034607 | 0.034607 | 0.0 | 3.35 Comm | 0.023854 | 0.023854 | 0.023854 | 0.0 | 2.31 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.06 Other | | 0.0667 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 1462432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462432 -379.38535 -379.38535 63.210084 -110.6736 44.362826 255.94102 -379.38535 0 1462500 -379.3856 -379.3856 -0.981695 -6.5009114 5.7960982 -2.2402718 -379.3856 0 1462600 -379.38561 -379.38561 0.39254211 0.58751248 -0.97343259 1.5635465 -379.38561 0 1462700 -379.38561 -379.38561 0.59256157 -0.60586178 0.28576834 2.0977782 -379.38561 0 1462800 -379.38561 -379.38561 -0.19921479 -0.23206698 0.010489342 -0.37606673 -379.38561 0 1462900 -379.38561 -379.38561 -0.0091171961 -0.012194806 0.0099887928 -0.025145575 -379.38561 0 1463000 -379.38561 -379.38561 -0.00010526976 -0.00056449814 0.0004076218 -0.00015893293 -379.38561 0 1463100 -379.38561 -379.38561 -2.6657561e-05 -1.0055974e-05 -5.6428714e-05 -1.3487996e-05 -379.38561 0 1463200 -379.38561 -379.38561 1.8425352e-07 2.9108342e-07 3.0115237e-07 -3.9475217e-08 -379.38561 0 1463300 -379.38561 -379.38561 3.0630002e-08 1.5249862e-08 1.3663679e-08 6.2976466e-08 -379.38561 0 1463316 -379.38561 -379.38561 -6.5659535e-09 -8.9076098e-09 -7.9473034e-09 -2.8429472e-09 -379.38561 0 Loop time of 1.53311 on 1 procs for 884 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.385350188 -379.38560693 -379.38560693 Force two-norm initial, final = 0.248886 1.17199e-11 Force max component initial, final = 0.223839 7.79189e-12 Final line search alpha, max atom move = 1 7.79189e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3784 | 1.3784 | 1.3784 | 0.0 | 89.91 Neigh | 0.01688 | 0.01688 | 0.01688 | 0.0 | 1.10 Comm | 0.033933 | 0.033933 | 0.033933 | 0.0 | 2.21 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.00095868 | 0.00095868 | 0.00095868 | 0.0 | 0.06 Other | | 0.1027 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 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 : 1463316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463316 -379.39129 -379.39129 95.799768 109.33398 10.901592 167.16373 -379.39129 0 1463400 -379.39137 -379.39137 -0.92095659 0.56641442 1.7955872 -5.1248714 -379.39137 0 1463500 -379.39138 -379.39138 -0.58960093 -0.92742733 -0.2084557 -0.63291977 -379.39138 0 1463600 -379.39138 -379.39138 0.30370631 -0.35060397 0.47912397 0.78259894 -379.39138 0 1463700 -379.39138 -379.39138 0.56824712 0.23914195 0.87621814 0.58938128 -379.39138 0 1463800 -379.39138 -379.39138 0.017664048 0.015865111 0.012137149 0.024989884 -379.39138 0 1463900 -379.39138 -379.39138 0.016756288 0.081718322 -0.0070712006 -0.024378257 -379.39138 0 1464000 -379.39138 -379.39138 0.0083790628 -0.0019943576 0.030608228 -0.0034766818 -379.39138 0 1464100 -379.39138 -379.39138 -0.00075975588 -0.0002326234 -0.00047134746 -0.0015752968 -379.39138 0 1464181 -379.39138 -379.39138 5.4301099e-07 9.7175094e-07 1.1255518e-06 -4.6826976e-07 -379.39138 0 Loop time of 1.48623 on 1 procs for 865 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.391294601 -379.391375668 -379.391375668 Force two-norm initial, final = 0.175785 7.03607e-09 Force max component initial, final = 0.146214 1.49486e-09 Final line search alpha, max atom move = 1 1.49486e-09 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3387 | 1.3387 | 1.3387 | 0.0 | 90.08 Neigh | 0.01462 | 0.01462 | 0.01462 | 0.0 | 0.98 Comm | 0.032819 | 0.032819 | 0.032819 | 0.0 | 2.21 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00092721 | 0.00092721 | 0.00092721 | 0.0 | 0.06 Other | | 0.09895 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 1464181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464181 -379.42226 -379.42226 83.758962 264.57233 -28.659096 15.363649 -379.42226 0 1464200 -379.42235 -379.42235 -9.0546217 -6.6585021 -13.409389 -7.0959735 -379.42235 0 1464300 -379.42236 -379.42236 -1.4341845 -1.3132246 -1.3386914 -1.6506376 -379.42236 0 1464400 -379.42236 -379.42236 0.15253627 -0.15919971 0.29578122 0.32102732 -379.42236 0 1464500 -379.42236 -379.42236 -0.007930131 -0.00063592724 -0.00031669946 -0.022837766 -379.42236 0 1464600 -379.42236 -379.42236 0.0022080847 0.0020580175 0.0024372831 0.0021289536 -379.42236 0 1464700 -379.42236 -379.42236 2.0466494e-07 8.3835256e-07 8.010736e-07 -1.0254313e-06 -379.42236 0 1464800 -379.42236 -379.42236 -6.2010982e-08 -8.5414865e-08 -4.9960422e-08 -5.0657659e-08 -379.42236 0 1464891 -379.42236 -379.42236 5.1432198e-09 1.2215996e-08 3.9771855e-09 -7.635218e-10 -379.42236 0 Loop time of 1.23421 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 = -379.422258831 -379.422359737 -379.422359737 Force two-norm initial, final = 0.235182 1.19742e-11 Force max component initial, final = 0.231438 1.06848e-11 Final line search alpha, max atom move = 1 1.06848e-11 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.112 | 1.112 | 1.112 | 0.0 | 90.09 Neigh | 0.011329 | 0.011329 | 0.011329 | 0.0 | 0.92 Comm | 0.027116 | 0.027116 | 0.027116 | 0.0 | 2.20 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 0.06 Other | | 0.08287 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 1464891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464891 -379.47618 -379.47618 -12.397386 255.06641 -76.083134 -216.17544 -379.47618 0 1464900 -379.4766 -379.4766 -49.564122 -52.711012 -52.308217 -43.673139 -379.4766 0 1465000 -379.47686 -379.47686 -1.6367464 -1.822211 -3.6807328 0.59270439 -379.47686 0 1465100 -379.47687 -379.47687 -3.4897348 -7.4307413 -3.4612415 0.42277853 -379.47687 0 1465200 -379.47687 -379.47687 0.16638255 0.11655978 0.087014044 0.29557382 -379.47687 0 1465300 -379.47687 -379.47687 -0.12165663 -0.10329942 -0.20421722 -0.057453247 -379.47687 0 1465400 -379.47687 -379.47687 -0.057921502 -0.1051452 -0.059341529 -0.0092777791 -379.47687 0 1465500 -379.47687 -379.47687 -0.00068861688 4.8231178e-05 -0.00049536689 -0.0016187149 -379.47687 0 1465600 -379.47687 -379.47687 0.00020013442 -0.00030368122 -0.0002495202 0.0011536047 -379.47687 0 1465700 -379.47687 -379.47687 -5.2611258e-06 -5.3833168e-06 -5.4426698e-06 -4.9573909e-06 -379.47687 0 1465800 -379.47687 -379.47687 -1.036839e-08 -8.1076496e-08 6.9702704e-08 -1.9731379e-08 -379.47687 0 Loop time of 1.58653 on 1 procs for 909 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.476180932 -379.476868531 -379.476868531 Force two-norm initial, final = 0.308465 1.03144e-10 Force max component initial, final = 0.223128 7.09047e-11 Final line search alpha, max atom move = 1 7.09047e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4047 | 1.4047 | 1.4047 | 0.0 | 88.54 Neigh | 0.039455 | 0.039455 | 0.039455 | 0.0 | 2.49 Comm | 0.03589 | 0.03589 | 0.03589 | 0.0 | 2.26 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.00096989 | 0.00096989 | 0.00096989 | 0.0 | 0.06 Other | | 0.1053 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 1465800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465800 -379.55393 -379.55393 -187.74344 51.816025 -118.13362 -496.91273 -379.55393 0 1465900 -379.55617 -379.55617 -0.35536815 -22.20108 -2.1743528 23.309328 -379.55617 0 1466000 -379.55621 -379.55621 0.38564448 2.1204858 -3.4395654 2.476013 -379.55621 0 1466100 -379.55622 -379.55622 -0.51212666 -2.6300471 -1.7659226 2.8595897 -379.55622 0 1466200 -379.55622 -379.55622 -0.80225483 -0.9408914 -1.1636384 -0.30223472 -379.55622 0 1466300 -379.55622 -379.55622 0.062917345 0.08129348 0.18734691 -0.079888359 -379.55622 0 1466400 -379.55622 -379.55622 0.011799169 0.012173845 0.002876771 0.020346891 -379.55622 0 1466500 -379.55622 -379.55622 0.035900488 0.016712363 0.045772633 0.045216467 -379.55622 0 1466600 -379.55622 -379.55622 0.0013255057 0.0011998193 0.0014606398 0.0013160581 -379.55622 0 1466700 -379.55622 -379.55622 0.00052608293 -0.00089067236 0.00043487655 0.0020340446 -379.55622 0 1466800 -379.55622 -379.55622 -1.4914159e-05 -3.4504132e-05 -0.00016009703 0.00014985868 -379.55622 0 1466894 -379.55622 -379.55622 -1.7621723e-06 9.2314518e-07 -5.6369402e-06 -5.7272185e-07 -379.55622 0 Loop time of 1.93413 on 1 procs for 1094 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.553930509 -379.556216345 -379.556216345 Force two-norm initial, final = 0.467109 5.0957e-09 Force max component initial, final = 0.434636 4.92891e-09 Final line search alpha, max atom move = 1 4.92891e-09 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6917 | 1.6917 | 1.6917 | 0.0 | 87.46 Neigh | 0.068908 | 0.068908 | 0.068908 | 0.0 | 3.56 Comm | 0.045168 | 0.045168 | 0.045168 | 0.0 | 2.34 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.0012002 | 0.0012002 | 0.0012002 | 0.0 | 0.06 Other | | 0.127 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 Neighbor list builds = 100 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1466894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466894 -379.65828 -379.65828 -256.19229 14.134455 -121.46854 -661.2428 -379.65828 0 1466900 -379.66041 -379.66041 140.69845 90.60213 229.98043 101.5128 -379.66041 0 1467000 -379.66177 -379.66177 -10.623606 -0.41195878 -7.998627 -23.460232 -379.66177 0 1467100 -379.66177 -379.66177 3.3195675 3.4734629 6.9177332 -0.43249358 -379.66177 0 1467200 -379.66177 -379.66177 0.37957465 0.36703047 -1.228641 2.0003345 -379.66177 0 1467300 -379.66177 -379.66177 0.083891818 0.12993564 0.06384989 0.057889924 -379.66177 0 1467400 -379.66177 -379.66177 0.011186504 0.034757042 0.018153245 -0.019350776 -379.66177 0 1467500 -379.66177 -379.66177 0.023729535 0.023531193 0.034239576 0.013417837 -379.66177 0 1467573 -379.66177 -379.66177 -0.011115519 -0.012876949 -0.0093744373 -0.011095171 -379.66177 0 Loop time of 1.24728 on 1 procs for 679 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.658280832 -379.66177456 -379.66177456 Force two-norm initial, final = 0.610653 1.71634e-05 Force max component initial, final = 0.578168 1.12539e-05 Final line search alpha, max atom move = 1 1.12539e-05 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.081 | 1.081 | 1.081 | 0.0 | 86.67 Neigh | 0.052877 | 0.052877 | 0.052877 | 0.0 | 4.24 Comm | 0.029555 | 0.029555 | 0.029555 | 0.0 | 2.37 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.06 Other | | 0.08295 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 1467573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467573 -379.78448 -379.78448 -190.94637 187.36 -91.014083 -669.18502 -379.78448 0 1467600 -379.78744 -379.78744 89.39308 40.657569 278.76942 -51.247747 -379.78744 0 1467700 -379.78777 -379.78777 -0.49089409 -0.50206679 0.64391892 -1.6145344 -379.78777 0 1467800 -379.78778 -379.78778 0.69969979 0.54867242 0.78642407 0.76400287 -379.78778 0 1467900 -379.78778 -379.78778 -0.033784405 0.021177558 0.053147804 -0.17567858 -379.78778 0 1467914 -379.78778 -379.78778 -0.00037014993 -0.0023624651 -0.00083888336 0.0020908987 -379.78778 0 Loop time of 0.634004 on 1 procs for 341 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.784476154 -379.787776325 -379.787776325 Force two-norm initial, final = 0.63597 6.51268e-06 Force max component initial, final = 0.584872 2.06379e-06 Final line search alpha, max atom move = 1 2.06379e-06 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52011 | 0.52011 | 0.52011 | 0.0 | 82.04 Neigh | 0.05774 | 0.05774 | 0.05774 | 0.0 | 9.11 Comm | 0.016402 | 0.016402 | 0.016402 | 0.0 | 2.59 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.06 Other | | 0.0393 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 1467914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467914 -379.9205 -379.9205 -72.784321 399.52476 -40.889847 -576.98788 -379.9205 0 1468000 -379.92287 -379.92287 -1.5328738 3.3863622 -4.1836861 -3.8012974 -379.92287 0 1468100 -379.92287 -379.92287 0.23236312 0.67831678 -0.10355602 0.12232858 -379.92287 0 1468200 -379.92287 -379.92287 0.11560493 0.097932759 0.23433911 0.014542922 -379.92287 0 1468300 -379.92287 -379.92287 -0.046808559 -0.05839177 -0.032895496 -0.049138411 -379.92287 0 1468400 -379.92287 -379.92287 -5.4859165e-05 -0.00041251105 -7.3821859e-05 0.00032175542 -379.92287 0 1468500 -379.92287 -379.92287 6.2559482e-05 0.00027471473 3.6546767e-05 -0.00012358306 -379.92287 0 1468600 -379.92287 -379.92287 -2.6385356e-06 -2.2715609e-05 2.467815e-06 1.2332187e-05 -379.92287 0 1468700 -379.92287 -379.92287 -1.1357172e-07 -1.346638e-07 -1.2807024e-07 -7.7981138e-08 -379.92287 0 1468800 -379.92287 -379.92287 -1.6216009e-08 -2.446615e-08 -2.3670753e-09 -2.1814801e-08 -379.92287 0 1468803 -379.92287 -379.92287 2.0001003e-09 2.3649573e-09 9.0249875e-10 2.732845e-09 -379.92287 0 Loop time of 1.5667 on 1 procs for 889 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.920497464 -379.92287323 -379.92287323 Force two-norm initial, final = 0.633375 4.27336e-12 Force max component initial, final = 0.504138 2.38828e-12 Final line search alpha, max atom move = 1 2.38828e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3794 | 1.3794 | 1.3794 | 0.0 | 88.05 Neigh | 0.043936 | 0.043936 | 0.043936 | 0.0 | 2.80 Comm | 0.036381 | 0.036381 | 0.036381 | 0.0 | 2.32 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.00095749 | 0.00095749 | 0.00095749 | 0.0 | 0.06 Other | | 0.1058 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 1468803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468803 -380.05347 -380.05347 18.263738 502.5627 5.0327783 -452.80427 -380.05347 0 1468900 -380.0549 -380.0549 -2.476555 -3.7095604 9.7453193 -13.465424 -380.0549 0 1469000 -380.05492 -380.05492 0.41024484 -0.18636346 1.0772123 0.33988569 -380.05492 0 1469100 -380.05492 -380.05492 0.080779847 -0.2004809 0.52887645 -0.086056002 -380.05492 0 1469200 -380.05492 -380.05492 0.0089512671 0.040781748 0.0036320136 -0.01755996 -380.05492 0 1469300 -380.05492 -380.05492 3.6204815e-05 -0.0003002498 1.1137905e-05 0.00039772634 -380.05492 0 1469400 -380.05492 -380.05492 3.0819578e-07 -1.1294827e-07 -1.1024723e-07 1.1477828e-06 -380.05492 0 1469500 -380.05492 -380.05492 5.5952907e-07 6.6512333e-07 5.2737888e-07 4.86085e-07 -380.05492 0 1469600 -380.05492 -380.05492 -4.3739761e-09 -2.9984172e-09 -7.2973329e-09 -2.8261783e-09 -380.05492 0 1469646 -380.05492 -380.05492 -6.528878e-10 -1.7885618e-09 -1.3300706e-09 1.159969e-09 -380.05492 0 Loop time of 1.48583 on 1 procs for 843 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.053474398 -380.054919739 -380.054919739 Force two-norm initial, final = 0.604196 2.87829e-12 Force max component initial, final = 0.439045 1.56188e-12 Final line search alpha, max atom move = 1 1.56188e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2895 | 1.2895 | 1.2895 | 0.0 | 86.79 Neigh | 0.060462 | 0.060462 | 0.060462 | 0.0 | 4.07 Comm | 0.035593 | 0.035593 | 0.035593 | 0.0 | 2.40 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.06 Other | | 0.09919 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1469646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469646 -380.17453 -380.17453 36.566881 432.27419 26.537693 -349.11124 -380.17453 0 1469700 -380.1753 -380.1753 7.9254404 5.7396253 18.650423 -0.6137274 -380.1753 0 1469800 -380.1753 -380.1753 0.016611893 -0.086965518 0.058486716 0.078314481 -380.1753 0 1469900 -380.1753 -380.1753 -0.0015950219 0.0041444572 0.010636426 -0.019565948 -380.1753 0 1470000 -380.1753 -380.1753 -0.00012552885 0.00020374864 -0.0004224809 -0.00015785428 -380.1753 0 1470100 -380.1753 -380.1753 2.8809928e-07 9.628465e-06 -1.2376455e-05 3.6122876e-06 -380.1753 0 1470200 -380.1753 -380.1753 7.8192612e-09 4.5575179e-08 -5.6520893e-08 3.4403498e-08 -380.1753 0 Loop time of 0.938943 on 1 procs for 554 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.174525763 -380.175300402 -380.175300402 Force two-norm initial, final = 0.49471 7.10015e-11 Force max component initial, final = 0.377625 4.93796e-11 Final line search alpha, max atom move = 1 4.93796e-11 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83539 | 0.83539 | 0.83539 | 0.0 | 88.97 Neigh | 0.018762 | 0.018762 | 0.018762 | 0.0 | 2.00 Comm | 0.021402 | 0.021402 | 0.021402 | 0.0 | 2.28 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 0.07 Other | | 0.06267 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 1470200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470200 -380.27931 -380.27931 19.814287 316.30167 60.710658 -317.56947 -380.27931 0 1470300 -380.27979 -380.27979 -1.3779031 -2.5196851 -1.0389807 -0.57504338 -380.27979 0 1470400 -380.27979 -380.27979 -0.47369671 0.81482164 -1.6753643 -0.56054749 -380.27979 0 1470500 -380.27979 -380.27979 0.049175729 0.41256182 0.063114328 -0.32814896 -380.27979 0 1470600 -380.27979 -380.27979 0.025327914 0.025708739 0.023573454 0.026701548 -380.27979 0 1470700 -380.27979 -380.27979 0.0029458031 0.0026045102 0.002905842 0.0033270571 -380.27979 0 1470800 -380.27979 -380.27979 -1.2239604e-05 -3.8777774e-05 -4.5981674e-05 4.8040638e-05 -380.27979 0 1470900 -380.27979 -380.27979 -6.1331655e-06 -3.3451839e-06 -3.8055614e-06 -1.1248751e-05 -380.27979 0 1470992 -380.27979 -380.27979 -2.1321823e-08 -2.7185772e-08 -1.4577912e-09 -3.5321906e-08 -380.27979 0 Loop time of 1.32908 on 1 procs for 792 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.279312634 -380.279788505 -380.279788505 Force two-norm initial, final = 0.400622 3.93262e-11 Force max component initial, final = 0.27742 3.08622e-11 Final line search alpha, max atom move = 1 3.08622e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1895 | 1.1895 | 1.1895 | 0.0 | 89.50 Neigh | 0.018801 | 0.018801 | 0.018801 | 0.0 | 1.41 Comm | 0.030233 | 0.030233 | 0.030233 | 0.0 | 2.27 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.06 Other | | 0.08961 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1470992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470992 -380.36619 -380.36619 -9.3655558 198.90314 115.84505 -342.84486 -380.36619 0 1471000 -380.36646 -380.36646 6.8205218 23.820803 20.712659 -24.071897 -380.36646 0 1471100 -380.36662 -380.36662 1.5029418 -2.5132293 1.47109 5.5509647 -380.36662 0 1471200 -380.36662 -380.36662 -0.49793275 2.0127115 -3.3927612 -0.11374854 -380.36662 0 1471300 -380.36662 -380.36662 -0.53556211 -0.55415447 -0.4360992 -0.61643266 -380.36662 0 1471400 -380.36662 -380.36662 0.10508627 -0.040111525 0.0048294318 0.3505409 -380.36662 0 1471500 -380.36662 -380.36662 0.11143262 0.28311575 0.48295012 -0.43176801 -380.36662 0 1471600 -380.36662 -380.36662 0.00021518436 -0.0022752078 0.0035518246 -0.00063106372 -380.36662 0 1471700 -380.36662 -380.36662 3.5282692e-06 7.0560884e-05 8.1091969e-05 -0.00014106805 -380.36662 0 1471800 -380.36662 -380.36662 3.893291e-08 2.2197451e-07 3.2050933e-07 -4.2568511e-07 -380.36662 0 1471843 -380.36662 -380.36662 3.7584203e-09 1.6889447e-08 7.1788807e-09 -1.2793067e-08 -380.36662 0 Loop time of 1.47886 on 1 procs for 851 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.366185198 -380.366622868 -380.366622868 Force two-norm initial, final = 0.365029 2.29473e-11 Force max component initial, final = 0.299497 1.47513e-11 Final line search alpha, max atom move = 1 1.47513e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2955 | 1.2955 | 1.2955 | 0.0 | 87.60 Neigh | 0.049486 | 0.049486 | 0.049486 | 0.0 | 3.35 Comm | 0.034781 | 0.034781 | 0.034781 | 0.0 | 2.35 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.01 Modify | 0.00085759 | 0.00085759 | 0.00085759 | 0.0 | 0.06 Other | | 0.09802 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35970 ave 35970 max 35970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35970 Ave neighs/atom = 310.086 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 : 1471843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471843 -380.43437 -380.43437 -30.524713 70.56621 179.44268 -341.58303 -380.43437 0 1471900 -380.43478 -380.43478 1.9808039 2.6334389 3.5397009 -0.23072816 -380.43478 0 1472000 -380.43479 -380.43479 -1.614342 -1.7474709 -2.2118734 -0.88368168 -380.43479 0 1472100 -380.4348 -380.4348 0.35239478 1.3163512 -0.94518481 0.68601792 -380.4348 0 1472200 -380.4348 -380.4348 -0.38945663 -0.80849228 -0.0053287067 -0.35454892 -380.4348 0 1472300 -380.4348 -380.4348 -0.0038401559 -0.020359425 0.0056580225 0.0031809348 -380.4348 0 1472400 -380.4348 -380.4348 -0.00010412707 -0.0001179785 -8.4115813e-05 -0.00011028689 -380.4348 0 1472500 -380.4348 -380.4348 -3.7980674e-05 -1.8597984e-05 -5.0965663e-05 -4.4378373e-05 -380.4348 0 1472561 -380.4348 -380.4348 1.2654924e-07 5.3285094e-08 7.7950193e-08 2.4841244e-07 -380.4348 0 Loop time of 1.22935 on 1 procs for 718 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 = -380.434371218 -380.434795177 -380.434795177 Force two-norm initial, final = 0.346577 7.22962e-10 Force max component initial, final = 0.298385 2.17035e-10 Final line search alpha, max atom move = 1 2.17035e-10 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0954 | 1.0954 | 1.0954 | 0.0 | 89.11 Neigh | 0.022298 | 0.022298 | 0.022298 | 0.0 | 1.81 Comm | 0.027952 | 0.027952 | 0.027952 | 0.0 | 2.27 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.01 Modify | 0.00074053 | 0.00074053 | 0.00074053 | 0.0 | 0.06 Other | | 0.08276 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35990 ave 35990 max 35990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35990 Ave neighs/atom = 310.259 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 : 1472561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472561 -380.48251 -380.48251 -31.713863 -52.256567 242.97547 -285.86049 -380.48251 0 1472600 -380.48281 -380.48281 -5.1995433 -10.522759 -3.0455305 -2.0303407 -380.48281 0 1472700 -380.48284 -380.48284 0.27999409 -0.68521543 2.111494 -0.58629628 -380.48284 0 1472800 -380.48284 -380.48284 0.010108004 0.0077750462 0.01432946 0.0082195065 -380.48284 0 1472900 -380.48284 -380.48284 0.00034979202 0.002071756 0.00034868818 -0.0013710681 -380.48284 0 1473000 -380.48284 -380.48284 -3.6297149e-07 9.9939569e-08 9.6586359e-08 -1.2854404e-06 -380.48284 0 1473092 -380.48284 -380.48284 -9.2840107e-09 -1.0753313e-08 -6.0583406e-09 -1.1040379e-08 -380.48284 0 Loop time of 0.909394 on 1 procs for 531 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.482511792 -380.482837983 -380.482837983 Force two-norm initial, final = 0.333999 1.65464e-11 Force max component initial, final = 0.249696 9.64504e-12 Final line search alpha, max atom move = 1 9.64504e-12 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80223 | 0.80223 | 0.80223 | 0.0 | 88.22 Neigh | 0.0248 | 0.0248 | 0.0248 | 0.0 | 2.73 Comm | 0.021106 | 0.021106 | 0.021106 | 0.0 | 2.32 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.06 Other | | 0.0606 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36022 ave 36022 max 36022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36022 Ave neighs/atom = 310.534 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 : 1473092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473092 -380.50891 -380.50891 -21.138049 -168.28033 293.34927 -188.48309 -380.50891 0 1473100 -380.50904 -380.50904 6.6551219 7.7977915 -1.7155344 13.883109 -380.50904 0 1473200 -380.5091 -380.5091 -0.16093197 -2.3422194 -1.2345043 3.0939278 -380.5091 0 1473300 -380.5091 -380.5091 0.24410401 -0.19399029 -0.48303704 1.4093393 -380.5091 0 1473400 -380.5091 -380.5091 1.1062773 0.71980413 0.12691397 2.4721137 -380.5091 0 1473500 -380.5091 -380.5091 0.097941055 0.067412439 0.15573407 0.070676655 -380.5091 0 1473600 -380.5091 -380.5091 0.00022799535 -0.00031702444 0.0002778414 0.00072316909 -380.5091 0 1473700 -380.5091 -380.5091 0.00010343151 0.00013523671 5.4717268e-05 0.00012034056 -380.5091 0 1473800 -380.5091 -380.5091 1.8953362e-07 1.6525897e-07 2.2090418e-07 1.8243771e-07 -380.5091 0 1473896 -380.5091 -380.5091 -3.3523482e-08 5.3889658e-09 -7.3636904e-08 -3.2322509e-08 -380.5091 0 Loop time of 1.35364 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 = -380.508907928 -380.509098144 -380.509098144 Force two-norm initial, final = 0.339917 7.20345e-11 Force max component initial, final = 0.256226 6.43021e-11 Final line search alpha, max atom move = 1 6.43021e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2109 | 1.2109 | 1.2109 | 0.0 | 89.46 Neigh | 0.01951 | 0.01951 | 0.01951 | 0.0 | 1.44 Comm | 0.03093 | 0.03093 | 0.03093 | 0.0 | 2.28 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.06 Other | | 0.09128 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36006 ave 36006 max 36006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36006 Ave neighs/atom = 310.397 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 : 1473896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473896 -380.51208 -380.51208 -11.81613 -270.30016 312.27899 -77.427224 -380.51208 0 1473900 -380.51215 -380.51215 109.38898 81.291356 81.984261 164.89132 -380.51215 0 1474000 -380.51219 -380.51219 -0.080614398 -5.0965761 5.9382675 -1.0835346 -380.51219 0 1474100 -380.51219 -380.51219 -0.81407337 -1.0951528 -0.53731131 -0.80975602 -380.51219 0 1474200 -380.51219 -380.51219 -0.11106398 0.088538836 -0.12877037 -0.29296041 -380.51219 0 1474300 -380.51219 -380.51219 -0.1292638 -0.13026154 0.1148786 -0.37240846 -380.51219 0 1474400 -380.51219 -380.51219 -0.00049502056 -0.00035408351 -0.00020516359 -0.00092581459 -380.51219 0 1474500 -380.51219 -380.51219 1.8425591e-06 9.4290401e-06 2.7260269e-06 -6.6273898e-06 -380.51219 0 1474600 -380.51219 -380.51219 -1.0177487e-09 9.3965514e-07 -5.6302002e-07 -3.7968837e-07 -380.51219 0 1474700 -380.51219 -380.51219 -4.4785878e-09 -2.0181582e-08 2.2892677e-08 -1.6146858e-08 -380.51219 0 1474740 -380.51219 -380.51219 9.4464861e-10 2.4204594e-09 3.7911594e-09 -3.377673e-09 -380.51219 0 Loop time of 1.44216 on 1 procs for 844 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.512083331 -380.512189332 -380.512189332 Force two-norm initial, final = 0.367749 5.4514e-12 Force max component initial, final = 0.272752 3.31043e-12 Final line search alpha, max atom move = 1 3.31043e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2878 | 1.2878 | 1.2878 | 0.0 | 89.30 Neigh | 0.022852 | 0.022852 | 0.022852 | 0.0 | 1.58 Comm | 0.032801 | 0.032801 | 0.032801 | 0.0 | 2.27 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00088763 | 0.00088763 | 0.00088763 | 0.0 | 0.06 Other | | 0.09766 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36014 ave 36014 max 36014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36014 Ave neighs/atom = 310.466 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 : 1474740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474740 -380.49148 -380.49148 -23.479651 -360.34556 274.4762 15.430402 -380.49148 0 1474800 -380.49156 -380.49156 -2.4512698 -2.2331087 -2.6790052 -2.4416954 -380.49156 0 1474900 -380.49156 -380.49156 -0.40903461 0.70137614 -0.36469381 -1.5637862 -380.49156 0 1475000 -380.49156 -380.49156 -0.098444018 -0.24341673 -0.29772901 0.24581369 -380.49156 0 1475100 -380.49156 -380.49156 0.20587018 0.1564232 0.22640243 0.23478491 -380.49156 0 1475200 -380.49156 -380.49156 0.010122815 0.017225164 0.001444589 0.011698693 -380.49156 0 1475300 -380.49156 -380.49156 0.00051522944 -0.00057992247 0.00033978401 0.0017858268 -380.49156 0 1475400 -380.49156 -380.49156 4.1278354e-05 7.060528e-06 0.00019351434 -7.6739807e-05 -380.49156 0 1475500 -380.49156 -380.49156 3.2897152e-06 7.1350843e-06 -5.353918e-07 3.2694531e-06 -380.49156 0 1475514 -380.49156 -380.49156 -2.5571371e-08 -1.5091858e-08 -1.7811018e-08 -4.3811236e-08 -380.49156 0 Loop time of 1.27307 on 1 procs for 774 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.491475024 -380.491560932 -380.491560932 Force two-norm initial, final = 0.396258 5.87167e-11 Force max component initial, final = 0.314729 3.82637e-11 Final line search alpha, max atom move = 1 3.82637e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.154 | 1.154 | 1.154 | 0.0 | 90.65 Neigh | 0.0036545 | 0.0036545 | 0.0036545 | 0.0 | 0.29 Comm | 0.028164 | 0.028164 | 0.028164 | 0.0 | 2.21 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.06 Other | | 0.08631 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35998 ave 35998 max 35998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35998 Ave neighs/atom = 310.328 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1475514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475514 -380.44852 -380.44852 -42.553023 -426.45961 197.50099 101.29955 -380.44852 0 1475600 -380.44862 -380.44862 0.13446915 1.1200034 -0.99820606 0.28161011 -380.44862 0 1475700 -380.44862 -380.44862 0.34973787 0.72834714 0.21296682 0.10789965 -380.44862 0 1475800 -380.44862 -380.44862 0.070646663 0.10971856 0.0066050613 0.095616372 -380.44862 0 1475900 -380.44862 -380.44862 -0.0038572753 0.0078587203 0.0010615327 -0.020492079 -380.44862 0 1476000 -380.44862 -380.44862 -1.0579834e-06 -1.0891455e-06 -9.0464092e-07 -1.1801638e-06 -380.44862 0 1476100 -380.44862 -380.44862 -6.6604664e-09 5.9839289e-10 -3.5777741e-08 1.5197949e-08 -380.44862 0 1476200 -380.44862 -380.44862 1.3645757e-08 1.4769183e-08 6.3878722e-11 2.610421e-08 -380.44862 0 1476231 -380.44862 -380.44862 4.6716817e-09 1.1339853e-08 1.7103992e-09 9.6479261e-10 -380.44862 0 Loop time of 1.22391 on 1 procs for 717 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.448524464 -380.448621791 -380.448621791 Force two-norm initial, final = 0.420194 1.02432e-11 Force max component initial, final = 0.372466 9.90673e-12 Final line search alpha, max atom move = 1 9.90673e-12 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1004 | 1.1004 | 1.1004 | 0.0 | 89.91 Neigh | 0.011545 | 0.011545 | 0.011545 | 0.0 | 0.94 Comm | 0.027532 | 0.027532 | 0.027532 | 0.0 | 2.25 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00074935 | 0.00074935 | 0.00074935 | 0.0 | 0.06 Other | | 0.08354 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36002 ave 36002 max 36002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36002 Ave neighs/atom = 310.362 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 : 1476231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476231 -380.51141 -380.51141 -173.39193 -147.46747 107.48026 -480.18859 -380.51141 0 1476300 -380.51214 -380.51214 -11.193536 -7.7704056 -26.893367 1.0831637 -380.51214 0 1476400 -380.51215 -380.51215 -1.8490524 -2.0504334 -2.9327563 -0.56396734 -380.51215 0 1476500 -380.51215 -380.51215 0.21159522 -0.086349888 0.23105464 0.49008091 -380.51215 0 1476600 -380.51215 -380.51215 0.062826116 0.085078491 0.062036945 0.041362912 -380.51215 0 1476700 -380.51215 -380.51215 0.00016293903 -4.793813e-05 -0.0013033988 0.001840154 -380.51215 0 1476800 -380.51215 -380.51215 7.9807538e-07 1.9426166e-06 6.9278976e-08 3.8233053e-07 -380.51215 0 1476900 -380.51215 -380.51215 1.5817282e-07 -6.7077684e-07 4.220048e-07 7.2329052e-07 -380.51215 0 1476956 -380.51215 -380.51215 1.4121141e-09 1.1460356e-09 1.4231533e-09 1.6671534e-09 -380.51215 0 Loop time of 1.26091 on 1 procs for 725 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.511410934 -380.512153165 -380.512153165 Force two-norm initial, final = 0.456778 6.09827e-12 Force max component initial, final = 0.419379 1.45618e-12 Final line search alpha, max atom move = 1 1.45618e-12 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0947 | 1.0947 | 1.0947 | 0.0 | 86.82 Neigh | 0.053072 | 0.053072 | 0.053072 | 0.0 | 4.21 Comm | 0.030082 | 0.030082 | 0.030082 | 0.0 | 2.39 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.01 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.06 Other | | 0.08214 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36006 ave 36006 max 36006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36006 Ave neighs/atom = 310.397 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 : 1476956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476956 -380.4581 -380.4581 8.9354634 -380.8859 188.78314 218.90915 -380.4581 0 1477000 -380.45825 -380.45825 0.77532423 -2.9810374 3.3250297 1.9819804 -380.45825 0 1477100 -380.45825 -380.45825 2.6928838 2.5631052 1.2180819 4.2974643 -380.45825 0 1477200 -380.45826 -380.45826 3.1082869 2.7379847 4.9088769 1.6779992 -380.45826 0 1477300 -380.45826 -380.45826 -1.0430944 -1.1273464 -0.63818177 -1.363755 -380.45826 0 1477400 -380.45826 -380.45826 -0.085810105 -0.12596504 -0.084144479 -0.047320794 -380.45826 0 1477500 -380.45826 -380.45826 -0.0020925989 -0.0082475856 0.0067096677 -0.0047398789 -380.45826 0 1477600 -380.45826 -380.45826 -0.0019711671 -0.0056980131 0.0025046146 -0.002720103 -380.45826 0 1477700 -380.45826 -380.45826 -1.1982724e-05 0.00015250546 -0.00023942044 5.0966809e-05 -380.45826 0 1477800 -380.45826 -380.45826 -5.2068805e-08 4.3291212e-09 -9.3713983e-08 -6.6821553e-08 -380.45826 0 1477804 -380.45826 -380.45826 -3.7048734e-09 -1.4524975e-08 -4.1210794e-10 3.8224626e-09 -380.45826 0 Loop time of 1.42781 on 1 procs for 848 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.458095348 -380.4582564 -380.4582564 Force two-norm initial, final = 0.418317 1.56591e-11 Force max component initial, final = 0.332613 1.26877e-11 Final line search alpha, max atom move = 1 1.26877e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2759 | 1.2759 | 1.2759 | 0.0 | 89.36 Neigh | 0.02206 | 0.02206 | 0.02206 | 0.0 | 1.55 Comm | 0.032619 | 0.032619 | 0.032619 | 0.0 | 2.28 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00088048 | 0.00088048 | 0.00088048 | 0.0 | 0.06 Other | | 0.09615 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35998 ave 35998 max 35998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35998 Ave neighs/atom = 310.328 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 : 1477804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477804 -380.38834 -380.38834 92.862589 -305.58089 174.99224 409.17641 -380.38834 0 1477900 -380.38884 -380.38884 -1.0476407 -3.1814542 3.6633128 -3.6247807 -380.38884 0 1478000 -380.38884 -380.38884 -0.98175544 -2.6998782 1.7226618 -1.9680499 -380.38884 0 1478100 -380.38884 -380.38884 0.030572217 -0.021061854 0.072065477 0.040713026 -380.38884 0 1478200 -380.38884 -380.38884 0.0034125319 0.0040334205 0.0041152798 0.0020888953 -380.38884 0 1478300 -380.38884 -380.38884 3.7223052e-05 0.00024108548 7.299904e-06 -0.00013671623 -380.38884 0 1478400 -380.38884 -380.38884 2.4960991e-05 2.3647652e-05 3.3209652e-05 1.8025671e-05 -380.38884 0 1478490 -380.38884 -380.38884 1.0575437e-08 1.1804918e-08 8.2373446e-09 1.1684047e-08 -380.38884 0 Loop time of 1.17857 on 1 procs for 686 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.388342393 -380.388842311 -380.388842311 Force two-norm initial, final = 0.475883 2.10989e-11 Force max component initial, final = 0.357319 1.03119e-11 Final line search alpha, max atom move = 1 1.03119e-11 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0512 | 1.0512 | 1.0512 | 0.0 | 89.19 Neigh | 0.019802 | 0.019802 | 0.019802 | 0.0 | 1.68 Comm | 0.026925 | 0.026925 | 0.026925 | 0.0 | 2.28 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.07 Other | | 0.07973 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35978 ave 35978 max 35978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35978 Ave neighs/atom = 310.155 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 : 1478490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478490 -380.31037 -380.31037 148.3752 -269.16589 155.32158 558.9699 -380.31037 0 1478500 -380.31113 -380.31113 -259.6538 -299.82789 -110.9366 -368.19692 -380.31113 0 1478600 -380.31143 -380.31143 -17.229064 1.9110737 -39.339416 -14.258848 -380.31143 0 1478700 -380.31144 -380.31144 -0.065334584 -0.67149964 1.186187 -0.71069107 -380.31144 0 1478800 -380.31144 -380.31144 -0.010712907 -0.011729581 0.017577614 -0.037986754 -380.31144 0 1478900 -380.31144 -380.31144 -0.0018289681 -0.0010680628 -0.0019462671 -0.0024725743 -380.31144 0 1479000 -380.31144 -380.31144 -4.4544216e-07 1.3967246e-06 2.9546607e-07 -3.0285171e-06 -380.31144 0 1479058 -380.31144 -380.31144 -4.9540801e-08 -2.1448483e-08 -7.7145664e-08 -5.0028257e-08 -380.31144 0 Loop time of 0.999597 on 1 procs for 568 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.310371901 -380.311437567 -380.311437567 Force two-norm initial, final = 0.568146 9.83575e-11 Force max component initial, final = 0.488157 6.73756e-11 Final line search alpha, max atom move = 1 6.73756e-11 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8542 | 0.8542 | 0.8542 | 0.0 | 85.45 Neigh | 0.056762 | 0.056762 | 0.056762 | 0.0 | 5.68 Comm | 0.024101 | 0.024101 | 0.024101 | 0.0 | 2.41 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.06 Other | | 0.06383 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35994 ave 35994 max 35994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35994 Ave neighs/atom = 310.293 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 : 1479058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479058 -380.23403 -380.23403 182.6009 -201.01571 147.67157 601.14684 -380.23403 0 1479100 -380.23533 -380.23533 -15.943041 -12.588518 -12.823701 -22.416903 -380.23533 0 1479200 -380.23538 -380.23538 2.2719158 5.3293585 3.0590853 -1.5726964 -380.23538 0 1479300 -380.23538 -380.23538 -0.045486158 -0.23450451 -0.08532111 0.18336715 -380.23538 0 1479400 -380.23538 -380.23538 0.018299482 0.025270081 -0.0054306226 0.035058988 -380.23538 0 1479500 -380.23538 -380.23538 -4.9790878e-07 -1.3432553e-06 -4.1362977e-08 -1.0910804e-07 -380.23538 0 1479600 -380.23538 -380.23538 3.615834e-09 4.2282675e-09 3.174527e-09 3.4447073e-09 -380.23538 0 1479630 -380.23538 -380.23538 1.9702137e-08 -9.3988918e-10 2.4727042e-08 3.5319258e-08 -380.23538 0 Loop time of 1.00399 on 1 procs for 572 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.234025016 -380.235384014 -380.235384014 Force two-norm initial, final = 0.581134 3.78657e-11 Force max component initial, final = 0.525043 3.08437e-11 Final line search alpha, max atom move = 1 3.08437e-11 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86939 | 0.86939 | 0.86939 | 0.0 | 86.59 Neigh | 0.045211 | 0.045211 | 0.045211 | 0.0 | 4.50 Comm | 0.023764 | 0.023764 | 0.023764 | 0.0 | 2.37 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.06 Other | | 0.06487 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 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 : 1479630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479630 -380.16747 -380.16747 120.38466 -261.36151 126.56387 495.95162 -380.16747 0 1479700 -380.16845 -380.16845 4.7857736 5.570016 4.9289939 3.858311 -380.16845 0 1479800 -380.16846 -380.16846 2.8839853 2.9920279 2.2484065 3.4115214 -380.16846 0 1479900 -380.16846 -380.16846 0.47614643 -0.50222712 0.80060204 1.1300644 -380.16846 0 1480000 -380.16846 -380.16846 0.015945842 0.12580192 -0.014432792 -0.063531599 -380.16846 0 1480100 -380.16846 -380.16846 -0.00033197522 -0.013291439 -0.075138738 0.087434252 -380.16846 0 1480200 -380.16846 -380.16846 1.4102242e-05 -5.4658724e-05 -0.00015152412 0.00024848956 -380.16846 0 1480300 -380.16846 -380.16846 5.5182899e-06 -3.8069611e-06 3.3502212e-06 1.701161e-05 -380.16846 0 1480400 -380.16846 -380.16846 8.358759e-08 -4.4316712e-08 9.4214116e-08 2.0086537e-07 -380.16846 0 1480500 -380.16846 -380.16846 6.6448725e-10 -8.3620576e-10 1.2169492e-08 -9.3398244e-09 -380.16846 0 1480538 -380.16846 -380.16846 2.2921993e-08 4.3154729e-08 2.6171159e-08 -5.5990816e-10 -380.16846 0 Loop time of 1.60166 on 1 procs for 908 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.167466305 -380.168462752 -380.168462752 Force two-norm initial, final = 0.512557 4.46158e-11 Force max component initial, final = 0.433223 3.77063e-11 Final line search alpha, max atom move = 1 3.77063e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4195 | 1.4195 | 1.4195 | 0.0 | 88.62 Neigh | 0.036694 | 0.036694 | 0.036694 | 0.0 | 2.29 Comm | 0.036832 | 0.036832 | 0.036832 | 0.0 | 2.30 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.01 Modify | 0.00098658 | 0.00098658 | 0.00098658 | 0.0 | 0.06 Other | | 0.1075 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35962 ave 35962 max 35962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35962 Ave neighs/atom = 310.017 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 : 1480538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480538 -380.11406 -380.11406 7.1299275 -362.67279 82.421224 301.64135 -380.11406 0 1480600 -380.11447 -380.11447 11.231726 17.259874 14.146544 2.2887607 -380.11447 0 1480700 -380.11448 -380.11448 -2.585614 1.0557281 1.3410963 -10.153666 -380.11448 0 1480800 -380.11448 -380.11448 0.057081277 0.69526048 0.66934817 -1.1933648 -380.11448 0 1480900 -380.11448 -380.11448 -0.0037720695 0.038994777 -0.035620803 -0.014690183 -380.11448 0 1481000 -380.11448 -380.11448 9.3786054e-06 7.4687038e-05 -0.00023655924 0.00019000802 -380.11448 0 1481100 -380.11448 -380.11448 2.3406351e-06 5.1758226e-07 9.5153267e-06 -3.0110035e-06 -380.11448 0 1481200 -380.11448 -380.11448 -5.8586384e-09 -3.0662894e-08 -1.2675445e-08 2.5762424e-08 -380.11448 0 1481300 -380.11448 -380.11448 6.2865801e-09 5.1048475e-09 4.4305538e-09 9.3243391e-09 -380.11448 0 1481328 -380.11448 -380.11448 -2.392568e-09 -1.0439873e-08 -7.3575394e-09 1.0619708e-08 -380.11448 0 Loop time of 1.40089 on 1 procs for 790 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.114059586 -380.114483239 -380.114483239 Force two-norm initial, final = 0.423424 1.49653e-11 Force max component initial, final = 0.31683 9.27594e-12 Final line search alpha, max atom move = 1 9.27594e-12 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.237 | 1.237 | 1.237 | 0.0 | 88.30 Neigh | 0.03679 | 0.03679 | 0.03679 | 0.0 | 2.63 Comm | 0.032308 | 0.032308 | 0.032308 | 0.0 | 2.31 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00087333 | 0.00087333 | 0.00087333 | 0.0 | 0.06 Other | | 0.09373 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5963 ave 5963 max 5963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 Neighbor list builds = 51 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 : 1481328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481328 -380.0777 -380.0777 -37.986743 -276.55402 31.364202 131.22959 -380.0777 0 1481400 -380.07781 -380.07781 -1.2313044 -1.7303105 2.2164382 -4.1800409 -380.07781 0 1481500 -380.07781 -380.07781 0.56163875 -0.76705343 1.2726342 1.1793355 -380.07781 0 1481600 -380.07781 -380.07781 -1.1276064 -1.7011315 -1.3670978 -0.31458976 -380.07781 0 1481700 -380.07781 -380.07781 0.41034631 0.38670369 0.69404953 0.1502857 -380.07781 0 1481800 -380.07781 -380.07781 -0.002814872 -0.0024686059 0.0046660208 -0.010642031 -380.07781 0 1481900 -380.07781 -380.07781 3.0199261e-05 -5.8271117e-05 4.2699112e-05 0.00010616979 -380.07781 0 1482000 -380.07781 -380.07781 -6.9956309e-07 -1.0411316e-06 4.127632e-07 -1.4703209e-06 -380.07781 0 1482100 -380.07781 -380.07781 1.5397006e-07 5.4069983e-08 2.4010891e-07 1.6773129e-07 -380.07781 0 1482154 -380.07781 -380.07781 -1.0714586e-09 -8.4479369e-10 -4.6313452e-10 -1.9064475e-09 -380.07781 0 Loop time of 1.40074 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 = -380.07769839 -380.077807297 -380.077807297 Force two-norm initial, final = 0.270718 2.79743e-12 Force max component initial, final = 0.241599 1.66531e-12 Final line search alpha, max atom move = 1 1.66531e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2587 | 1.2587 | 1.2587 | 0.0 | 89.86 Neigh | 0.016253 | 0.016253 | 0.016253 | 0.0 | 1.16 Comm | 0.031112 | 0.031112 | 0.031112 | 0.0 | 2.22 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00090265 | 0.00090265 | 0.00090265 | 0.0 | 0.06 Other | | 0.09361 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5963 ave 5963 max 5963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1482154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482154 -380.0629 -380.0629 -39.140692 -91.348833 -17.376033 -8.6972091 -380.0629 0 1482200 -380.06291 -380.06291 1.0442171 4.6565106 -4.785934 3.2620748 -380.06291 0 1482300 -380.06291 -380.06291 -0.6842084 -0.032456613 -1.6277565 -0.39241211 -380.06291 0 1482400 -380.06291 -380.06291 0.012249177 -0.13014077 0.0039027622 0.16298554 -380.06291 0 1482500 -380.06291 -380.06291 0.0011308972 -0.00055786041 0.0012071132 0.0027434388 -380.06291 0 1482506 -380.06291 -380.06291 0.0001956751 0.00081946929 0.00026599891 -0.00049844291 -380.06291 0 Loop time of 0.607403 on 1 procs for 352 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.062903391 -380.062914189 -380.062914189 Force two-norm initial, final = 0.0821186 1.94061e-06 Force max component initial, final = 0.0798012 7.15892e-07 Final line search alpha, max atom move = 1 7.15892e-07 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54558 | 0.54558 | 0.54558 | 0.0 | 89.82 Neigh | 0.007664 | 0.007664 | 0.007664 | 0.0 | 1.26 Comm | 0.013489 | 0.013489 | 0.013489 | 0.0 | 2.22 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00034356 | 0.00034356 | 0.00034356 | 0.0 | 0.06 Other | | 0.04023 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1482506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482506 -380.07152 -380.07152 -31.924382 105.38551 -63.734198 -137.42446 -380.07152 0 1482600 -380.07162 -380.07162 -0.71022858 1.9688827 -3.7168501 -0.38271831 -380.07162 0 1482700 -380.07162 -380.07162 -2.0548514 -1.1838037 -3.6475192 -1.3332313 -380.07162 0 1482800 -380.07162 -380.07162 1.3253396 1.5941979 0.90292208 1.4788988 -380.07162 0 1482900 -380.07162 -380.07162 0.20577481 0.15095197 0.57139819 -0.10502573 -380.07162 0 1483000 -380.07162 -380.07162 -0.036967843 -0.012640999 -0.049643987 -0.048618544 -380.07162 0 1483100 -380.07162 -380.07162 0.01120419 0.014364302 0.0066060235 0.012642243 -380.07162 0 1483200 -380.07162 -380.07162 0.001207977 0.0022277219 0.0006777009 0.00071850833 -380.07162 0 1483300 -380.07162 -380.07162 1.3433383e-07 -2.951099e-06 -3.4962764e-07 3.7037282e-06 -380.07162 0 1483400 -380.07162 -380.07162 5.7728927e-10 -4.5226177e-09 5.9005728e-09 3.5391271e-10 -380.07162 0 1483420 -380.07162 -380.07162 1.6583448e-09 3.0085599e-09 2.4558959e-09 -4.8942144e-10 -380.07162 0 Loop time of 1.53791 on 1 procs for 914 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.071519435 -380.071622443 -380.071622443 Force two-norm initial, final = 0.164264 5.09029e-12 Force max component initial, final = 0.120049 2.62791e-12 Final line search alpha, max atom move = 1 2.62791e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3854 | 1.3854 | 1.3854 | 0.0 | 90.08 Neigh | 0.015655 | 0.015655 | 0.015655 | 0.0 | 1.02 Comm | 0.033972 | 0.033972 | 0.033972 | 0.0 | 2.21 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.0009923 | 0.0009923 | 0.0009923 | 0.0 | 0.06 Other | | 0.1017 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 1483420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483420 -380.10224 -380.10224 -50.049561 227.49705 -107.49999 -270.14573 -380.10224 0 1483500 -380.10263 -380.10263 -25.593914 -19.987363 -36.517254 -20.277125 -380.10263 0 1483600 -380.10263 -380.10263 -1.5640609 -2.0923703 -1.9080265 -0.69178586 -380.10263 0 1483700 -380.10263 -380.10263 -0.12661504 0.32472516 -0.4945513 -0.21001898 -380.10263 0 1483800 -380.10263 -380.10263 0.097449139 0.010079196 0.18918506 0.093083159 -380.10263 0 1483900 -380.10263 -380.10263 0.010460447 0.0027601838 0.02163775 0.0069834066 -380.10263 0 1484000 -380.10263 -380.10263 0.0058763747 0.0070008929 0.015617265 -0.0049890342 -380.10263 0 1484100 -380.10263 -380.10263 0.0066953921 0.0029141742 0.011056007 0.006115995 -380.10263 0 1484190 -380.10263 -380.10263 2.4206823e-05 2.8586762e-05 1.6769206e-05 2.7264503e-05 -380.10263 0 Loop time of 1.31866 on 1 procs for 770 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 = -380.102235484 -380.102633243 -380.102633243 Force two-norm initial, final = 0.328292 6.55206e-08 Force max component initial, final = 0.235981 2.49664e-08 Final line search alpha, max atom move = 1 2.49664e-08 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1815 | 1.1815 | 1.1815 | 0.0 | 89.60 Neigh | 0.0207 | 0.0207 | 0.0207 | 0.0 | 1.57 Comm | 0.029177 | 0.029177 | 0.029177 | 0.0 | 2.21 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00084829 | 0.00084829 | 0.00084829 | 0.0 | 0.06 Other | | 0.08632 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 1484190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484190 -380.15266 -380.15266 -127.34916 179.00658 -143.65182 -417.40226 -380.15266 0 1484200 -380.15333 -380.15333 101.16319 0.93001812 -25.01514 327.57469 -380.15333 0 1484300 -380.1536 -380.1536 -0.6527494 -3.8542953 4.6811121 -2.7850651 -380.1536 0 1484400 -380.1536 -380.1536 -1.0910111 0.98260008 -2.7533151 -1.5023184 -380.1536 0 1484500 -380.1536 -380.1536 -0.22706154 -0.25931371 -0.09587847 -0.32599244 -380.1536 0 1484600 -380.1536 -380.1536 -0.00021892233 -0.00098515032 -0.00091946945 0.0012478528 -380.1536 0 1484700 -380.1536 -380.1536 -1.9337277e-05 -2.830061e-05 -1.4240968e-05 -1.5470253e-05 -380.1536 0 1484800 -380.1536 -380.1536 -6.614274e-08 -1.3006202e-07 -3.5417292e-08 -3.2948912e-08 -380.1536 0 1484900 -380.1536 -380.1536 1.4763414e-10 1.2110797e-09 2.4041104e-10 -1.0085883e-09 -380.1536 0 1484977 -380.1536 -380.1536 -3.6168649e-09 -8.0255919e-09 6.1165328e-10 -3.436656e-09 -380.1536 0 Loop time of 1.38674 on 1 procs for 787 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.152661876 -380.153604577 -380.153604577 Force two-norm initial, final = 0.426865 7.83292e-12 Force max component initial, final = 0.36459 7.00832e-12 Final line search alpha, max atom move = 1 7.00832e-12 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2243 | 1.2243 | 1.2243 | 0.0 | 88.28 Neigh | 0.039666 | 0.039666 | 0.039666 | 0.0 | 2.86 Comm | 0.031525 | 0.031525 | 0.031525 | 0.0 | 2.27 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.02 Modify | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 0.06 Other | | 0.09026 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1484977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484977 -380.22002 -380.22002 -165.24494 164.84863 -164.87669 -495.70677 -380.22002 0 1485000 -380.22113 -380.22113 29.494536 35.486059 15.446103 37.551446 -380.22113 0 1485100 -380.22129 -380.22129 0.86641413 9.9046754 -5.4176488 -1.8877842 -380.22129 0 1485200 -380.2213 -380.2213 -1.4428088 -1.7693835 -0.97746356 -1.5815794 -380.2213 0 1485300 -380.2213 -380.2213 0.019645887 -0.053148138 0.1710388 -0.058953002 -380.2213 0 1485400 -380.2213 -380.2213 0.021099073 0.012040427 0.031528573 0.01972822 -380.2213 0 1485500 -380.2213 -380.2213 -0.00013657078 -8.1695759e-05 -0.00021107604 -0.00011694053 -380.2213 0 1485600 -380.2213 -380.2213 1.0475358e-07 -8.5579335e-08 4.1920121e-07 -1.9361145e-08 -380.2213 0 1485700 -380.2213 -380.2213 1.179082e-08 2.8645329e-08 -1.3596555e-09 8.0867876e-09 -380.2213 0 1485763 -380.2213 -380.2213 1.1586576e-10 1.6021765e-09 7.4620043e-10 -2.0007796e-09 -380.2213 0 Loop time of 1.42448 on 1 procs for 786 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.220023405 -380.221298741 -380.221298741 Force two-norm initial, final = 0.491313 3.31947e-12 Force max component initial, final = 0.432924 1.74756e-12 Final line search alpha, max atom move = 1 1.74756e-12 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2316 | 1.2316 | 1.2316 | 0.0 | 86.46 Neigh | 0.067771 | 0.067771 | 0.067771 | 0.0 | 4.76 Comm | 0.033307 | 0.033307 | 0.033307 | 0.0 | 2.34 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.00086117 | 0.00086117 | 0.00086117 | 0.0 | 0.06 Other | | 0.09071 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 1485763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485763 -380.29613 -380.29613 -102.66045 297.66338 -178.36394 -427.28079 -380.29613 0 1485800 -380.29698 -380.29698 -2.3691542 -15.529059 1.3434844 7.0781121 -380.29698 0 1485900 -380.29703 -380.29703 5.6663632 7.5041273 2.4565998 7.0383627 -380.29703 0 1486000 -380.29703 -380.29703 -1.9879549 -2.2497355 -2.8201378 -0.8939914 -380.29703 0 1486100 -380.29704 -380.29704 0.43343457 0.14384621 0.33541765 0.82103984 -380.29704 0 1486200 -380.29704 -380.29704 0.25514411 0.22076119 0.26123646 0.28343467 -380.29704 0 1486300 -380.29704 -380.29704 0.023546903 -0.010040807 0.02880375 0.051877766 -380.29704 0 1486400 -380.29704 -380.29704 -0.009003074 -0.036895673 -0.04393453 0.053820981 -380.29704 0 1486413 -380.29704 -380.29704 -0.032943022 -0.027230271 -0.039473124 -0.03212567 -380.29704 0 Loop time of 1.18532 on 1 procs for 650 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.296129636 -380.297035233 -380.297035233 Force two-norm initial, final = 0.489777 5.66998e-05 Force max component initial, final = 0.373099 3.44673e-05 Final line search alpha, max atom move = 1 3.44673e-05 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0286 | 1.0286 | 1.0286 | 0.0 | 86.78 Neigh | 0.052637 | 0.052637 | 0.052637 | 0.0 | 4.44 Comm | 0.027524 | 0.027524 | 0.027524 | 0.0 | 2.32 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 0.06 Other | | 0.07564 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1486413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486413 -380.36925 -380.36925 -23.405883 389.62557 -205.00617 -254.83705 -380.36925 0 1486500 -380.36959 -380.36959 3.1533028 2.5647842 -2.0511851 8.9463093 -380.36959 0 1486600 -380.36959 -380.36959 0.36449149 0.44359073 0.26765435 0.3822294 -380.36959 0 1486700 -380.36959 -380.36959 0.58548084 1.180268 0.044769812 0.53140468 -380.36959 0 1486800 -380.36959 -380.36959 -0.020793392 -0.016967462 -0.026124675 -0.019288039 -380.36959 0 1486900 -380.36959 -380.36959 0.00012556092 6.0698246e-05 0.00019506936 0.00012091516 -380.36959 0 1487000 -380.36959 -380.36959 -2.1756867e-07 -2.5080866e-07 -1.8530158e-07 -2.1659577e-07 -380.36959 0 1487098 -380.36959 -380.36959 9.7139381e-09 1.3577288e-08 3.7275856e-09 1.183694e-08 -380.36959 0 Loop time of 1.20415 on 1 procs for 685 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.369253733 -380.369592544 -380.369592544 Force two-norm initial, final = 0.447273 1.77574e-11 Force max component initial, final = 0.340181 1.18505e-11 Final line search alpha, max atom move = 1 1.18505e-11 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0577 | 1.0577 | 1.0577 | 0.0 | 87.84 Neigh | 0.042224 | 0.042224 | 0.042224 | 0.0 | 3.51 Comm | 0.027302 | 0.027302 | 0.027302 | 0.0 | 2.27 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 0.06 Other | | 0.07604 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 1487098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487098 -380.42923 -380.42923 68.608049 490.19874 -221.7204 -62.654196 -380.42923 0 1487100 -380.42933 -380.42933 -11.643887 -44.228134 -14.371882 23.668356 -380.42933 0 1487200 -380.42935 -380.42935 -0.33277961 -0.12866953 -2.2357372 1.3660679 -380.42935 0 1487300 -380.42935 -380.42935 -0.13486912 -0.67029443 0.9725261 -0.70683903 -380.42935 0 1487400 -380.42935 -380.42935 0.28396791 0.14283627 0.93402468 -0.2249572 -380.42935 0 1487500 -380.42935 -380.42935 -0.0030639802 0.0023876612 -0.00098752561 -0.010592076 -380.42935 0 1487600 -380.42935 -380.42935 -1.0859551e-05 -0.00010194048 0.00010256597 -3.3204151e-05 -380.42935 0 1487667 -380.42935 -380.42935 6.7097593e-06 4.9523999e-06 1.8039356e-05 -2.8624778e-06 -380.42935 0 Loop time of 0.986801 on 1 procs for 569 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.429233969 -380.429349579 -380.429349579 Force two-norm initial, final = 0.473087 1.65803e-08 Force max component initial, final = 0.427977 1.57539e-08 Final line search alpha, max atom move = 1 1.57539e-08 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88842 | 0.88842 | 0.88842 | 0.0 | 90.03 Neigh | 0.011443 | 0.011443 | 0.011443 | 0.0 | 1.16 Comm | 0.021594 | 0.021594 | 0.021594 | 0.0 | 2.19 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.06 Other | | 0.06465 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 1487667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487667 -380.46973 -380.46973 134.40748 559.85451 -234.54463 77.912544 -380.46973 0 1487700 -380.46989 -380.46989 -12.975758 -15.673507 -12.446806 -10.806961 -380.46989 0 1487800 -380.46989 -380.46989 -0.48478678 -2.3555188 0.78028191 0.12087656 -380.46989 0 1487900 -380.46989 -380.46989 -0.30450979 -1.9006862 -1.1012427 2.0883995 -380.46989 0 1488000 -380.46989 -380.46989 0.64867929 0.30059876 0.7188539 0.92658521 -380.46989 0 1488100 -380.46989 -380.46989 0.0065330732 0.0047580326 0.0025277367 0.01231345 -380.46989 0 1488200 -380.46989 -380.46989 -0.013385637 -0.01318193 -0.0080360113 -0.01893897 -380.46989 0 1488300 -380.46989 -380.46989 0.0018061039 -0.00049180365 0.0016304381 0.0042796773 -380.46989 0 1488400 -380.46989 -380.46989 4.2394937e-05 5.3595832e-05 -3.4188936e-05 0.00010777792 -380.46989 0 1488500 -380.46989 -380.46989 -1.3013534e-08 -1.4413336e-08 -1.0762006e-08 -1.386526e-08 -380.46989 0 1488528 -380.46989 -380.46989 9.2224915e-09 2.0263763e-09 2.0143152e-08 5.4979465e-09 -380.46989 0 Loop time of 1.51086 on 1 procs for 861 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.469728924 -380.469892009 -380.469892009 Force two-norm initial, final = 0.534993 2.05098e-11 Force max component initial, final = 0.488812 1.75933e-11 Final line search alpha, max atom move = 1 1.75933e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.363 | 1.363 | 1.363 | 0.0 | 90.21 Neigh | 0.01448 | 0.01448 | 0.01448 | 0.0 | 0.96 Comm | 0.033 | 0.033 | 0.033 | 0.0 | 2.18 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.02 Modify | 0.00092936 | 0.00092936 | 0.00092936 | 0.0 | 0.06 Other | | 0.09924 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 1488528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488528 -380.48781 -380.48781 139.96295 526.229 -270.99294 164.65278 -380.48781 0 1488600 -380.48804 -380.48804 -4.7019541 -3.867477 -5.0768289 -5.1615563 -380.48804 0 1488700 -380.48804 -380.48804 0.51578365 1.8978684 -1.0555022 0.70498473 -380.48804 0 1488800 -380.48804 -380.48804 0.021265698 -0.020444457 0.021579939 0.062661613 -380.48804 0 1488900 -380.48804 -380.48804 0.0032076238 0.0031513867 0.0047706441 0.0017008406 -380.48804 0 1489000 -380.48804 -380.48804 -2.0895461e-06 1.3591243e-05 -8.9314397e-06 -1.0928442e-05 -380.48804 0 1489100 -380.48804 -380.48804 2.0408164e-09 2.6058643e-07 1.2380804e-07 -3.7827202e-07 -380.48804 0 1489200 -380.48804 -380.48804 4.7974471e-09 1.302945e-08 -2.4391221e-07 2.452751e-07 -380.48804 0 1489267 -380.48804 -380.48804 -6.2044364e-08 -2.3751138e-08 -7.0046634e-08 -9.2335319e-08 -380.48804 0 Loop time of 1.31473 on 1 procs for 739 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.48780996 -380.488042123 -380.488042123 Force two-norm initial, final = 0.537719 1.0646e-10 Force max component initial, final = 0.459498 8.06304e-11 Final line search alpha, max atom move = 1 8.06304e-11 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1685 | 1.1685 | 1.1685 | 0.0 | 88.87 Neigh | 0.030332 | 0.030332 | 0.030332 | 0.0 | 2.31 Comm | 0.029278 | 0.029278 | 0.029278 | 0.0 | 2.23 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.06 Other | | 0.08572 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 1489267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489267 -380.48204 -380.48204 93.616013 397.6069 -320.34229 203.58343 -380.48204 0 1489300 -380.48228 -380.48228 26.919961 4.4417039 62.40839 13.90979 -380.48228 0 1489400 -380.48229 -380.48229 -4.2343038 -6.0727578 -2.2210646 -4.409089 -380.48229 0 1489500 -380.48229 -380.48229 -0.076281854 -0.42364836 -0.049604168 0.24440697 -380.48229 0 1489600 -380.48229 -380.48229 -0.076251648 -0.02380708 -0.15986468 -0.045083183 -380.48229 0 1489700 -380.48229 -380.48229 -5.2295974e-06 -2.7521123e-05 -4.5389628e-05 5.7221959e-05 -380.48229 0 1489800 -380.48229 -380.48229 -1.0267051e-07 1.7440526e-07 -1.0261932e-06 5.4377644e-07 -380.48229 0 1489841 -380.48229 -380.48229 4.9430613e-09 4.7643601e-09 7.9405628e-09 2.1242611e-09 -380.48229 0 Loop time of 1.02729 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 = -380.482038498 -380.482291396 -380.482291396 Force two-norm initial, final = 0.48154 1.14109e-11 Force max component initial, final = 0.347223 6.93686e-12 Final line search alpha, max atom move = 1 6.93686e-12 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91564 | 0.91564 | 0.91564 | 0.0 | 89.13 Neigh | 0.020253 | 0.020253 | 0.020253 | 0.0 | 1.97 Comm | 0.022865 | 0.022865 | 0.022865 | 0.0 | 2.23 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.01 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.06 Other | | 0.06776 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 1489841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489841 -380.45256 -380.45256 59.630641 253.41884 -316.64191 242.11499 -380.45256 0 1489900 -380.45284 -380.45284 6.7046485 -16.355731 31.435213 5.0344633 -380.45284 0 1490000 -380.45285 -380.45285 -0.050100012 0.1060893 -0.053412225 -0.20297711 -380.45285 0 1490100 -380.45285 -380.45285 0.03344112 0.037974112 0.017281839 0.045067411 -380.45285 0 1490200 -380.45285 -380.45285 6.0638378e-05 -0.00015677742 0.00013768593 0.00020100663 -380.45285 0 1490300 -380.45285 -380.45285 2.1179403e-06 -2.680313e-06 7.6823888e-06 1.3517452e-06 -380.45285 0 1490400 -380.45285 -380.45285 2.50455e-07 3.4467864e-07 1.4661606e-07 2.6007031e-07 -380.45285 0 1490500 -380.45285 -380.45285 -3.126085e-10 -8.3499925e-09 1.6811967e-08 -9.3998002e-09 -380.45285 0 1490527 -380.45285 -380.45285 -1.518372e-08 -1.8037573e-08 -1.3275769e-08 -1.4237818e-08 -380.45285 0 Loop time of 1.20996 on 1 procs for 686 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.452555318 -380.45284751 -380.45284751 Force two-norm initial, final = 0.414761 2.44649e-11 Force max component initial, final = 0.276541 1.57517e-11 Final line search alpha, max atom move = 1 1.57517e-11 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.072 | 1.072 | 1.072 | 0.0 | 88.60 Neigh | 0.030902 | 0.030902 | 0.030902 | 0.0 | 2.55 Comm | 0.027171 | 0.027171 | 0.027171 | 0.0 | 2.25 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.02 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.06 Other | | 0.07892 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 1490527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490527 -380.40103 -380.40103 45.194336 117.85288 -267.94957 285.67969 -380.40103 0 1490600 -380.40138 -380.40138 -6.5509719 -4.3209492 -9.7550095 -5.5769569 -380.40138 0 1490700 -380.40138 -380.40138 0.52647755 0.48712366 2.1178746 -1.0255656 -380.40138 0 1490800 -380.40138 -380.40138 -0.4289655 0.52002192 -0.23133143 -1.575587 -380.40138 0 1490900 -380.40138 -380.40138 0.326818 1.2681894 -0.19308207 -0.094653278 -380.40138 0 1491000 -380.40138 -380.40138 0.0062952572 0.0094355948 -0.0015631832 0.01101336 -380.40138 0 1491100 -380.40138 -380.40138 -0.00040493843 -0.00034008977 -0.00038238273 -0.0004923428 -380.40138 0 1491169 -380.40138 -380.40138 -4.5989303e-05 -3.5258828e-05 -3.8427215e-05 -6.4281865e-05 -380.40138 0 Loop time of 1.13102 on 1 procs for 642 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 = -380.401032239 -380.401383773 -380.401383773 Force two-norm initial, final = 0.360848 8.3326e-08 Force max component initial, final = 0.249517 5.61383e-08 Final line search alpha, max atom move = 1 5.61383e-08 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0013 | 1.0013 | 1.0013 | 0.0 | 88.53 Neigh | 0.031229 | 0.031229 | 0.031229 | 0.0 | 2.76 Comm | 0.025286 | 0.025286 | 0.025286 | 0.0 | 2.24 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.01 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.06 Other | | 0.07243 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 1491169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491169 -380.32972 -380.32972 31.599517 -15.873476 -202.0892 312.76123 -380.32972 0 1491200 -380.33006 -380.33006 -69.808924 -72.98606 -83.992409 -52.448302 -380.33006 0 1491300 -380.3301 -380.3301 0.18315336 0.19370894 0.0073628022 0.34838834 -380.3301 0 1491400 -380.3301 -380.3301 0.17547081 0.21714875 0.24797939 0.061284297 -380.3301 0 1491500 -380.3301 -380.3301 0.00058746156 0.0021013153 0.0012856743 -0.0016246049 -380.3301 0 1491570 -380.3301 -380.3301 0.0017269882 -0.0004184783 0.0037076759 0.001891767 -380.3301 0 Loop time of 0.746946 on 1 procs for 401 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.329715993 -380.330104879 -380.330104879 Force two-norm initial, final = 0.330585 3.74289e-06 Force max component initial, final = 0.273188 3.23909e-06 Final line search alpha, max atom move = 1 3.23909e-06 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64305 | 0.64305 | 0.64305 | 0.0 | 86.09 Neigh | 0.03869 | 0.03869 | 0.03869 | 0.0 | 5.18 Comm | 0.017246 | 0.017246 | 0.017246 | 0.0 | 2.31 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 0.06 Other | | 0.04741 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 1491570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491570 -380.24071 -380.24071 14.82785 -145.76357 -137.50779 327.75491 -380.24071 0 1491600 -380.24112 -380.24112 2.6026931 1.9440717 3.9621951 1.9018125 -380.24112 0 1491700 -380.24115 -380.24115 -1.2906096 -0.93292779 0.19750507 -3.136406 -380.24115 0 1491800 -380.24115 -380.24115 -2.0128698 -1.388382 -0.65983308 -3.9903942 -380.24115 0 1491900 -380.24115 -380.24115 0.044920066 0.18247242 0.16940992 -0.21712214 -380.24115 0 1492000 -380.24115 -380.24115 -0.12308374 -0.01571417 -0.12759004 -0.22594702 -380.24115 0 1492100 -380.24115 -380.24115 -0.00094664408 -0.0012172596 -0.00099522308 -0.00062744956 -380.24115 0 1492200 -380.24115 -380.24115 2.1632506e-06 6.7209527e-06 6.9623055e-07 -9.2743155e-07 -380.24115 0 1492300 -380.24115 -380.24115 -1.2571407e-07 6.61742e-08 -3.9127324e-07 -5.2043162e-08 -380.24115 0 1492400 -380.24115 -380.24115 7.7852657e-10 -2.8644116e-09 -2.6761166e-09 7.8761079e-09 -380.24115 0 1492414 -380.24115 -380.24115 9.674495e-10 -1.1935938e-09 2.6712336e-09 1.4247087e-09 -380.24115 0 Loop time of 1.47841 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 = -380.240711211 -380.241151756 -380.241151756 Force two-norm initial, final = 0.341888 6.66808e-12 Force max component initial, final = 0.286298 2.33355e-12 Final line search alpha, max atom move = 1 2.33355e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3309 | 1.3309 | 1.3309 | 0.0 | 90.02 Neigh | 0.017079 | 0.017079 | 0.017079 | 0.0 | 1.16 Comm | 0.032572 | 0.032572 | 0.032572 | 0.0 | 2.20 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01 Modify | 0.00091624 | 0.00091624 | 0.00091624 | 0.0 | 0.06 Other | | 0.09677 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1492414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492414 -380.13587 -380.13587 6.4530324 -258.33461 -85.634448 363.32816 -380.13587 0 1492500 -380.1365 -380.1365 0.71134333 0.56414685 -0.49505927 2.0649424 -380.1365 0 1492600 -380.1365 -380.1365 -0.00037619345 -0.25090498 -0.14386885 0.39364525 -380.1365 0 1492700 -380.13651 -380.13651 -0.35863166 -0.69271449 -0.29859168 -0.084588815 -380.13651 0 1492800 -380.13651 -380.13651 -0.0059357097 0.01169721 -0.0051903481 -0.024313991 -380.13651 0 1492900 -380.13651 -380.13651 -0.0030163274 -0.0025682214 -0.0034134477 -0.0030673132 -380.13651 0 1493000 -380.13651 -380.13651 -0.00058693682 -0.00081970789 -0.00037777713 -0.00056332543 -380.13651 0 1493100 -380.13651 -380.13651 -1.830723e-07 -2.2503141e-07 -2.1879703e-07 -1.0538847e-07 -380.13651 0 1493200 -380.13651 -380.13651 -7.4397189e-09 -1.5974372e-08 2.3689936e-09 -8.7137781e-09 -380.13651 0 1493280 -380.13651 -380.13651 -1.068371e-08 1.202861e-09 -1.241653e-08 -2.083746e-08 -380.13651 0 Loop time of 1.54673 on 1 procs for 866 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.135865891 -380.136505409 -380.136505409 Force two-norm initial, final = 0.405211 2.13726e-11 Force max component initial, final = 0.317382 1.81991e-11 Final line search alpha, max atom move = 1 1.81991e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3698 | 1.3698 | 1.3698 | 0.0 | 88.56 Neigh | 0.041188 | 0.041188 | 0.041188 | 0.0 | 2.66 Comm | 0.034737 | 0.034737 | 0.034737 | 0.0 | 2.25 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00087428 | 0.00087428 | 0.00087428 | 0.0 | 0.06 Other | | 0.09997 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 1493280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493280 -380.01748 -380.01748 -7.330044 -386.11064 -58.532311 422.65282 -380.01748 0 1493300 -380.01848 -380.01848 -5.4549324 -11.847572 -11.728035 7.2108101 -380.01848 0 1493400 -380.01856 -380.01856 3.8209511 3.174501 -2.9086215 11.196974 -380.01856 0 1493500 -380.01856 -380.01856 -0.43419396 -2.5110722 0.27682181 0.93166854 -380.01856 0 1493600 -380.01856 -380.01856 0.10502588 -0.53476057 1.1319759 -0.28213766 -380.01856 0 1493700 -380.01856 -380.01856 0.01903987 -0.087885436 0.0032715418 0.1417335 -380.01856 0 1493800 -380.01856 -380.01856 0.047503011 0.05248235 0.036265331 0.053761353 -380.01856 0 1493900 -380.01856 -380.01856 0.0047227326 0.00933741 0.015106261 -0.010275474 -380.01856 0 1494000 -380.01856 -380.01856 0.046552212 0.098753541 0.024104962 0.016798133 -380.01856 0 1494100 -380.01856 -380.01856 1.1473087e-05 1.2061845e-05 1.0760497e-05 1.1596919e-05 -380.01856 0 1494200 -380.01856 -380.01856 1.9835739e-09 -2.4274231e-09 1.1181079e-08 -2.8029344e-09 -380.01856 0 1494225 -380.01856 -380.01856 2.2226082e-08 2.5843402e-08 2.2683896e-08 1.8150949e-08 -380.01856 0 Loop time of 1.6592 on 1 procs for 945 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.017478016 -380.018558617 -380.018558617 Force two-norm initial, final = 0.514797 3.4196e-11 Force max component initial, final = 0.369215 2.25827e-11 Final line search alpha, max atom move = 1 2.25827e-11 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4736 | 1.4736 | 1.4736 | 0.0 | 88.81 Neigh | 0.040125 | 0.040125 | 0.040125 | 0.0 | 2.42 Comm | 0.0372 | 0.0372 | 0.0372 | 0.0 | 2.24 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.0010035 | 0.0010035 | 0.0010035 | 0.0 | 0.06 Other | | 0.1071 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 1494225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494225 -379.88931 -379.88931 -0.57753899 -455.01961 -27.297687 480.58468 -379.88931 0 1494300 -379.89097 -379.89097 4.7806602 7.0729089 16.31954 -9.0504679 -379.89097 0 1494400 -379.89098 -379.89098 0.13796979 0.079770445 0.5567048 -0.22256586 -379.89098 0 1494500 -379.89098 -379.89098 -0.067221026 -0.078745051 -0.033110683 -0.089807344 -379.89098 0 1494600 -379.89098 -379.89098 -9.2729155e-05 -0.00046682733 -0.00055195259 0.00074059245 -379.89098 0 1494673 -379.89098 -379.89098 1.0832657e-05 -6.7943472e-06 2.7789425e-06 3.6513377e-05 -379.89098 0 Loop time of 0.854951 on 1 procs for 448 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.889314959 -379.890980989 -379.890980989 Force two-norm initial, final = 0.595068 4.71279e-08 Force max component initial, final = 0.419834 3.18907e-08 Final line search alpha, max atom move = 1 3.18907e-08 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71506 | 0.71506 | 0.71506 | 0.0 | 83.64 Neigh | 0.064548 | 0.064548 | 0.064548 | 0.0 | 7.55 Comm | 0.020997 | 0.020997 | 0.020997 | 0.0 | 2.46 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.06 Other | | 0.05375 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 1494673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494673 -379.7584 -379.7584 58.690778 -387.07844 34.044793 529.10598 -379.7584 0 1494700 -379.7605 -379.7605 -5.6504436 -4.6655822 -14.93596 2.650212 -379.7605 0 1494800 -379.76065 -379.76065 0.96275757 0.86419407 0.77522917 1.2488495 -379.76065 0 1494900 -379.76065 -379.76065 -0.65282353 -0.91692864 -0.34133399 -0.70020796 -379.76065 0 1495000 -379.76065 -379.76065 0.04895023 0.020947328 0.029877944 0.096025418 -379.76065 0 1495100 -379.76065 -379.76065 0.0048733102 0.0080556032 -0.0027253443 0.0092896719 -379.76065 0 1495200 -379.76065 -379.76065 0.00013846906 0.00031182248 4.9563931e-05 5.402076e-05 -379.76065 0 1495300 -379.76065 -379.76065 6.9732446e-07 8.9361206e-07 6.3819733e-07 5.6016399e-07 -379.76065 0 1495400 -379.76065 -379.76065 1.0410579e-08 1.3759825e-08 1.230004e-08 5.1718714e-09 -379.76065 0 1495436 -379.76065 -379.76065 -6.3767431e-09 -6.5408165e-09 -8.0912056e-09 -4.4982071e-09 -379.76065 0 Loop time of 1.40843 on 1 procs for 763 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.758395812 -379.760648136 -379.760648136 Force two-norm initial, final = 0.595534 1.15214e-11 Force max component initial, final = 0.462248 7.06889e-12 Final line search alpha, max atom move = 1 7.06889e-12 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2371 | 1.2371 | 1.2371 | 0.0 | 87.84 Neigh | 0.04704 | 0.04704 | 0.04704 | 0.0 | 3.34 Comm | 0.032003 | 0.032003 | 0.032003 | 0.0 | 2.27 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.01 Modify | 0.0008111 | 0.0008111 | 0.0008111 | 0.0 | 0.06 Other | | 0.09125 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 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 : 1495436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495436 -379.63422 -379.63422 139.47681 -248.14685 100.96712 565.61017 -379.63422 0 1495500 -379.63689 -379.63689 -7.1510439 7.5400916 -9.7765906 -19.216633 -379.63689 0 1495600 -379.63693 -379.63693 -2.0801877 -0.86765236 -1.3744663 -3.9984445 -379.63693 0 1495700 -379.63693 -379.63693 -2.6570771 -2.1377588 -2.4129537 -3.4205187 -379.63693 0 1495800 -379.63693 -379.63693 0.071839854 -0.25904112 0.71767305 -0.24311237 -379.63693 0 1495900 -379.63693 -379.63693 0.050087514 0.17337808 -0.02574876 0.002633225 -379.63693 0 1496000 -379.63693 -379.63693 0.00065424078 0.0010974711 0.00054395918 0.00032129208 -379.63693 0 1496100 -379.63693 -379.63693 0.00011371129 7.6570814e-05 0.0001657061 9.8856947e-05 -379.63693 0 1496200 -379.63693 -379.63693 -7.2839209e-09 -1.3588064e-07 -1.8643905e-07 3.0046793e-07 -379.63693 0 1496207 -379.63693 -379.63693 1.9571185e-08 3.1800418e-08 1.2039051e-08 1.4874086e-08 -379.63693 0 Loop time of 1.38404 on 1 procs for 771 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.634223334 -379.636927904 -379.636927904 Force two-norm initial, final = 0.57295 5.77674e-11 Force max component initial, final = 0.494203 2.77974e-11 Final line search alpha, max atom move = 1 2.77974e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2189 | 1.2189 | 1.2189 | 0.0 | 88.07 Neigh | 0.043301 | 0.043301 | 0.043301 | 0.0 | 3.13 Comm | 0.031439 | 0.031439 | 0.031439 | 0.0 | 2.27 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.0008657 | 0.0008657 | 0.0008657 | 0.0 | 0.06 Other | | 0.08931 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 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 : 1496207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496207 -379.52617 -379.52617 205.91211 -119.44684 154.47029 582.71289 -379.52617 0 1496300 -379.52901 -379.52901 -0.54760908 3.892481 -4.6726315 -0.86267679 -379.52901 0 1496400 -379.52901 -379.52901 -4.4832114 -4.0561883 -5.2557052 -4.1377406 -379.52901 0 1496500 -379.52901 -379.52901 -1.5209749 0.27738261 -3.998488 -0.84181941 -379.52901 0 1496600 -379.52901 -379.52901 -0.040145259 0.16849915 -0.13574541 -0.15318951 -379.52901 0 1496700 -379.52901 -379.52901 -0.0014255445 0.00087553193 -0.0013778001 -0.0037743655 -379.52901 0 1496800 -379.52901 -379.52901 -0.00028022198 0.00022498476 -0.00099103922 -7.4611497e-05 -379.52901 0 1496900 -379.52901 -379.52901 -6.8980931e-05 -0.00012610772 -0.00012075424 3.9919163e-05 -379.52901 0 1497000 -379.52901 -379.52901 1.2063125e-08 4.7577774e-08 6.18612e-09 -1.7574519e-08 -379.52901 0 1497100 -379.52901 -379.52901 2.9347859e-09 3.2836386e-09 4.2859039e-09 1.2348151e-09 -379.52901 0 1497126 -379.52901 -379.52901 2.1345516e-09 3.9151534e-09 -2.1555454e-09 4.6440467e-09 -379.52901 0 Loop time of 1.64959 on 1 procs for 919 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.526169427 -379.529012006 -379.529012006 Force two-norm initial, final = 0.562238 6.8022e-12 Force max component initial, final = 0.509263 4.05865e-12 Final line search alpha, max atom move = 1 4.05865e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4594 | 1.4594 | 1.4594 | 0.0 | 88.47 Neigh | 0.04339 | 0.04339 | 0.04339 | 0.0 | 2.63 Comm | 0.037237 | 0.037237 | 0.037237 | 0.0 | 2.26 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00097704 | 0.00097704 | 0.00097704 | 0.0 | 0.06 Other | | 0.1084 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 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 : 1497126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497126 -379.44056 -379.44056 203.52281 -120.4276 180.52132 550.4747 -379.44056 0 1497200 -379.44285 -379.44285 -46.408025 -63.439362 -34.686478 -41.098234 -379.44285 0 1497300 -379.44292 -379.44292 2.2306422 5.4036521 4.5995791 -3.3113044 -379.44292 0 1497400 -379.44292 -379.44292 0.35519719 -1.7201592 1.644478 1.1412727 -379.44292 0 1497500 -379.44292 -379.44292 0.69718515 0.89798992 -0.0033712545 1.1969368 -379.44292 0 1497600 -379.44292 -379.44292 0.006514721 -0.0012817903 0.0022023127 0.018623641 -379.44292 0 1497700 -379.44292 -379.44292 2.5706066e-05 3.1967262e-05 5.7990966e-06 3.9351838e-05 -379.44292 0 1497800 -379.44292 -379.44292 3.8964155e-07 2.1044957e-07 1.2789145e-08 9.4568595e-07 -379.44292 0 1497900 -379.44292 -379.44292 -2.568212e-08 -4.4986364e-08 -1.5957686e-08 -1.6102311e-08 -379.44292 0 1497955 -379.44292 -379.44292 2.54766e-09 5.3977147e-10 5.1519895e-09 1.9512189e-09 -379.44292 0 Loop time of 1.52968 on 1 procs for 829 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.440559297 -379.442918681 -379.442918681 Force two-norm initial, final = 0.535941 5.42981e-12 Force max component initial, final = 0.481241 4.505e-12 Final line search alpha, max atom move = 1 4.505e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3338 | 1.3338 | 1.3338 | 0.0 | 87.19 Neigh | 0.059725 | 0.059725 | 0.059725 | 0.0 | 3.90 Comm | 0.035507 | 0.035507 | 0.035507 | 0.0 | 2.32 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.01 Modify | 0.00092387 | 0.00092387 | 0.00092387 | 0.0 | 0.06 Other | | 0.09957 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 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 : 1497955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497955 -379.37775 -379.37775 107.58632 -289.61136 166.67347 445.69686 -379.37775 0 1498000 -379.37905 -379.37905 -14.058909 -10.379141 -6.6221174 -25.17547 -379.37905 0 1498100 -379.3791 -379.3791 -6.5216855 -5.4984758 -6.6925465 -7.3740343 -379.3791 0 1498200 -379.3791 -379.3791 -1.692932 -0.1713976 -2.322333 -2.5850655 -379.3791 0 1498300 -379.3791 -379.3791 -1.2314712 -1.8873182 -0.93707534 -0.87002022 -379.3791 0 1498400 -379.37911 -379.37911 -0.024987916 -0.028704907 -0.011518189 -0.034740652 -379.37911 0 1498485 -379.37911 -379.37911 -0.00018173099 0.00054361174 -0.0015008764 0.00041207167 -379.37911 0 Loop time of 0.968179 on 1 procs for 530 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.377749031 -379.379105233 -379.379105233 Force two-norm initial, final = 0.496115 1.54296e-06 Force max component initial, final = 0.38977 1.31268e-06 Final line search alpha, max atom move = 1 1.31268e-06 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84235 | 0.84235 | 0.84235 | 0.0 | 87.00 Neigh | 0.040022 | 0.040022 | 0.040022 | 0.0 | 4.13 Comm | 0.022498 | 0.022498 | 0.022498 | 0.0 | 2.32 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.06 Other | | 0.06262 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 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 : 1498485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498485 -379.33657 -379.33657 60.709542 -283.02805 115.4871 349.66958 -379.33657 0 1498500 -379.33707 -379.33707 -27.375117 -123.72028 9.7333865 31.861546 -379.33707 0 1498600 -379.33726 -379.33726 4.8573627 2.3924 3.5271484 8.6525398 -379.33726 0 1498700 -379.33726 -379.33726 -0.096586996 -0.93286515 0.53852288 0.10458129 -379.33726 0 1498800 -379.33726 -379.33726 -0.13381103 -0.12713136 -0.11077088 -0.16353084 -379.33726 0 1498900 -379.33726 -379.33726 -0.0094932949 -0.017189808 0.00079723224 -0.012087309 -379.33726 0 1499000 -379.33726 -379.33726 -4.7037635e-06 -3.3218267e-05 7.5716819e-06 1.1535295e-05 -379.33726 0 1499100 -379.33726 -379.33726 -1.0257172e-08 2.1898825e-08 -8.9631829e-09 -4.3707158e-08 -379.33726 0 1499200 -379.33726 -379.33726 -5.0573176e-09 -7.3374329e-09 -1.633127e-10 -7.6712071e-09 -379.33726 0 1499206 -379.33726 -379.33726 -1.2580923e-08 7.2036305e-09 -2.4112442e-08 -2.0833958e-08 -379.33726 0 Loop time of 1.28765 on 1 procs for 721 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.336565114 -379.337257819 -379.337257819 Force two-norm initial, final = 0.410203 2.92006e-11 Force max component initial, final = 0.305865 2.10934e-11 Final line search alpha, max atom move = 1 2.10934e-11 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1345 | 1.1345 | 1.1345 | 0.0 | 88.11 Neigh | 0.039051 | 0.039051 | 0.039051 | 0.0 | 3.03 Comm | 0.029378 | 0.029378 | 0.029378 | 0.0 | 2.28 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.06 Other | | 0.08377 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 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 : 1499206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499206 -379.31944 -379.31944 72.672357 -97.022196 54.324882 260.71439 -379.31944 0 1499300 -379.31973 -379.31973 -1.5376956 2.7407667 -3.5330483 -3.8208054 -379.31973 0 1499400 -379.31973 -379.31973 -0.48720168 0.28686574 -0.48608397 -1.2623868 -379.31973 0 1499500 -379.31973 -379.31973 -0.018965487 -0.02586928 0.030328378 -0.06135556 -379.31973 0 1499600 -379.31973 -379.31973 -0.011294764 0.054089365 0.0065140144 -0.094487671 -379.31973 0 1499700 -379.31973 -379.31973 -0.012651522 -0.004013659 -0.024404486 -0.0095364205 -379.31973 0 1499800 -379.31973 -379.31973 -0.022027848 -0.018597791 -0.021385494 -0.026100259 -379.31973 0 1499900 -379.31973 -379.31973 -0.0011436399 -0.00022893508 -0.0016978331 -0.0015041515 -379.31973 0 1500000 -379.31973 -379.31973 1.9808804e-07 1.6686774e-07 4.4069037e-06 -3.9795073e-06 -379.31973 0 1500100 -379.31973 -379.31973 -8.5456699e-09 4.4510987e-08 1.1550016e-08 -8.1698013e-08 -379.31973 0 1500126 -379.31973 -379.31973 -6.2608493e-11 -1.3557739e-08 2.9594799e-09 1.0410434e-08 -379.31973 0 Loop time of 1.53501 on 1 procs for 920 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.319436939 -379.319732991 -379.319732991 Force two-norm initial, final = 0.250021 1.79771e-11 Force max component initial, final = 0.228094 1.1864e-11 Final line search alpha, max atom move = 1 1.1864e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3758 | 1.3758 | 1.3758 | 0.0 | 89.63 Neigh | 0.024424 | 0.024424 | 0.024424 | 0.0 | 1.59 Comm | 0.034135 | 0.034135 | 0.034135 | 0.0 | 2.22 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 0.06 Other | | 0.09953 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 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 : 1500126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500126 -379.32778 -379.32778 79.564747 118.51075 -11.383257 131.56675 -379.32778 0 1500200 -379.32785 -379.32785 13.636674 12.096519 18.553173 10.260331 -379.32785 0 1500300 -379.32785 -379.32785 -3.696177 -1.7729964 -7.1288544 -2.1866801 -379.32785 0 1500400 -379.32785 -379.32785 0.11835762 0.47937678 0.11569715 -0.24000106 -379.32785 0 1500500 -379.32785 -379.32785 0.00027970113 0.0050329643 0.10469992 -0.10889378 -379.32785 0 1500600 -379.32785 -379.32785 -0.0095754149 -0.014287397 -0.0074146922 -0.0070241554 -379.32785 0 1500700 -379.32785 -379.32785 0.00040098986 0.00064925342 0.00032597864 0.00022773753 -379.32785 0 1500800 -379.32785 -379.32785 8.5253152e-07 -1.1389001e-05 8.9723166e-07 1.3049364e-05 -379.32785 0 1500900 -379.32785 -379.32785 -7.4123582e-09 -4.1138271e-10 -9.8817634e-09 -1.1943928e-08 -379.32785 0 1500945 -379.32785 -379.32785 1.0173548e-08 1.923661e-08 1.7033478e-08 -5.7494429e-09 -379.32785 0 Loop time of 1.41634 on 1 procs for 819 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.327784135 -379.327851694 -379.327851694 Force two-norm initial, final = 0.156084 4.14769e-11 Force max component initial, final = 0.115121 1.68325e-11 Final line search alpha, max atom move = 1 1.68325e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2743 | 1.2743 | 1.2743 | 0.0 | 89.97 Neigh | 0.015612 | 0.015612 | 0.015612 | 0.0 | 1.10 Comm | 0.031409 | 0.031409 | 0.031409 | 0.0 | 2.22 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.00092578 | 0.00092578 | 0.00092578 | 0.0 | 0.07 Other | | 0.09394 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 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 : 1500945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500945 -379.36023 -379.36023 37.723564 262.38571 -86.663506 -62.551512 -379.36023 0 1501000 -379.3604 -379.3604 -13.625487 -15.853458 -6.5677188 -18.455284 -379.3604 0 1501100 -379.36042 -379.36042 -1.8782291 0.73891649 -2.9085051 -3.4650986 -379.36042 0 1501200 -379.36042 -379.36042 0.73472894 0.32916189 0.89507127 0.97995366 -379.36042 0 1501300 -379.36042 -379.36042 0.0074641738 0.0036841045 -0.0012424304 0.019950847 -379.36042 0 1501400 -379.36042 -379.36042 -0.00038094821 -0.0028784139 -0.0015524344 0.0032880037 -379.36042 0 1501500 -379.36042 -379.36042 -0.00029696976 -0.00030379604 -0.00026004873 -0.00032706449 -379.36042 0 1501600 -379.36042 -379.36042 -8.0454253e-07 -1.5537294e-06 3.9351343e-07 -1.2534116e-06 -379.36042 0 1501700 -379.36042 -379.36042 -2.7253805e-08 -2.6734338e-08 -1.2059067e-08 -4.296801e-08 -379.36042 0 1501778 -379.36042 -379.36042 1.8682592e-09 1.837455e-09 2.4290482e-09 1.3382746e-09 -379.36042 0 Loop time of 1.48499 on 1 procs for 833 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.360225916 -379.360421602 -379.360421602 Force two-norm initial, final = 0.250788 3.2207e-12 Force max component initial, final = 0.229607 2.12575e-12 Final line search alpha, max atom move = 1 2.12575e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2971 | 1.2971 | 1.2971 | 0.0 | 87.35 Neigh | 0.055986 | 0.055986 | 0.055986 | 0.0 | 3.77 Comm | 0.034287 | 0.034287 | 0.034287 | 0.0 | 2.31 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.0010002 | 0.0010002 | 0.0010002 | 0.0 | 0.07 Other | | 0.09644 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 Neighbor list builds = 79 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 : 1501778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501778 -379.41469 -379.41469 -68.900084 252.23963 -145.11489 -313.82499 -379.41469 0 1501800 -379.41551 -379.41551 0.66355716 -25.191994 23.792888 3.3897776 -379.41551 0 1501900 -379.41572 -379.41572 -0.3938454 3.5890468 -6.6006218 1.8300388 -379.41572 0 1502000 -379.41572 -379.41572 1.2644663 2.1333324 0.088917883 1.5711487 -379.41572 0 1502100 -379.41572 -379.41572 -0.040215262 -0.070517492 -0.0038685498 -0.046259744 -379.41572 0 1502200 -379.41572 -379.41572 -0.0022881577 0.00077092709 -0.0022837476 -0.0053516526 -379.41572 0 1502300 -379.41572 -379.41572 -0.00078336402 -0.0028259678 9.6341414e-05 0.00037953436 -379.41572 0 1502400 -379.41572 -379.41572 -0.00015493574 -9.992938e-05 -0.00018356149 -0.00018131634 -379.41572 0 1502500 -379.41572 -379.41572 -1.1624039e-07 -1.2067751e-07 -8.9337414e-08 -1.3870625e-07 -379.41572 0 1502600 -379.41572 -379.41572 -1.6606906e-07 -1.6368103e-07 -2.5570323e-07 -7.8822923e-08 -379.41572 0 1502614 -379.41572 -379.41572 -2.7282075e-08 -3.0325703e-08 7.5412268e-09 -5.9061749e-08 -379.41572 0 Loop time of 1.44452 on 1 procs for 836 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.414688759 -379.415720279 -379.415720279 Force two-norm initial, final = 0.38326 6.06125e-11 Force max component initial, final = 0.274611 5.16848e-11 Final line search alpha, max atom move = 1 5.16848e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2835 | 1.2835 | 1.2835 | 0.0 | 88.85 Neigh | 0.032325 | 0.032325 | 0.032325 | 0.0 | 2.24 Comm | 0.032502 | 0.032502 | 0.032502 | 0.0 | 2.25 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00085354 | 0.00085354 | 0.00085354 | 0.0 | 0.06 Other | | 0.09518 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 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 : 1502614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502614 -379.49311 -379.49311 -230.21826 52.671238 -158.50985 -584.81616 -379.49311 0 1502700 -379.4958 -379.4958 -76.229642 -98.281191 -76.966948 -53.440786 -379.4958 0 1502800 -379.49594 -379.49594 -12.126332 -4.0396921 -4.4626882 -27.876616 -379.49594 0 1502900 -379.49595 -379.49595 -5.9950776 -2.6069702 -3.032017 -12.346246 -379.49595 0 1503000 -379.49596 -379.49596 2.1837913 0.63997257 3.2690994 2.6423019 -379.49596 0 1503100 -379.49596 -379.49596 0.10462193 0.15936479 -0.13761583 0.29211683 -379.49596 0 1503200 -379.49596 -379.49596 -0.01199833 0.065626618 -0.10215005 0.00052844268 -379.49596 0 1503300 -379.49596 -379.49596 -0.055619353 -0.18185546 -0.032844521 0.04784192 -379.49596 0 1503400 -379.49596 -379.49596 0.0006685804 0.00088182786 0.00047529983 0.0006486135 -379.49596 0 Loop time of 1.54807 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 = -379.493113451 -379.495959018 -379.495959018 Force two-norm initial, final = 0.549358 1.7542e-06 Force max component initial, final = 0.511637 7.71114e-07 Final line search alpha, max atom move = 1 7.71114e-07 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2112 | 1.2112 | 1.2112 | 0.0 | 78.24 Neigh | 0.20171 | 0.20171 | 0.20171 | 0.0 | 13.03 Comm | 0.041869 | 0.041869 | 0.041869 | 0.0 | 2.70 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 0.05 Other | | 0.09228 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 286 Dangerous builds = 187 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1503400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503400 -379.59977 -379.59977 -292.39948 -0.84943078 -137.51693 -738.83208 -379.59977 0 1503500 -379.60387 -379.60387 3.1042911 -7.0876686 16.938482 -0.53794008 -379.60387 0 1503600 -379.60389 -379.60389 -0.77125335 1.7786415 4.3222533 -8.4146549 -379.60389 0 1503700 -379.60389 -379.60389 0.28195418 -0.062784705 0.45476418 0.45388307 -379.60389 0 1503800 -379.60389 -379.60389 0.047533215 0.023973762 0.079948909 0.038676974 -379.60389 0 1503900 -379.60389 -379.60389 0.047911301 0.010265799 0.10192264 0.031545465 -379.60389 0 1504000 -379.60389 -379.60389 0.0023525582 -0.00032670094 0.006643373 0.00074100243 -379.60389 0 1504100 -379.60389 -379.60389 0.0020140937 0.0048659994 -0.0020137689 0.0031900505 -379.60389 0 1504200 -379.60389 -379.60389 -4.7169963e-06 -4.3015163e-06 -5.2373098e-06 -4.6121627e-06 -379.60389 0 1504300 -379.60389 -379.60389 6.3252085e-08 -1.0267581e-07 2.5797296e-07 3.44591e-08 -379.60389 0 1504400 -379.60389 -379.60389 1.0172187e-07 1.7193329e-07 8.4938769e-08 4.829356e-08 -379.60389 0 1504500 -379.60389 -379.60389 -4.4731766e-09 -5.4644703e-09 -4.0835024e-09 -3.8715569e-09 -379.60389 0 1504501 -379.60389 -379.60389 2.2134782e-09 -6.0731414e-09 7.2455474e-09 5.4680285e-09 -379.60389 0 Loop time of 1.95762 on 1 procs for 1101 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.599769301 -379.603894846 -379.603894846 Force two-norm initial, final = 0.679789 1.00869e-11 Force max component initial, final = 0.646111 6.33357e-12 Final line search alpha, max atom move = 1 6.33357e-12 Iterations, force evaluations = 1101 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7032 | 1.7032 | 1.7032 | 0.0 | 87.00 Neigh | 0.077336 | 0.077336 | 0.077336 | 0.0 | 3.95 Comm | 0.046254 | 0.046254 | 0.046254 | 0.0 | 2.36 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.01 Modify | 0.0012147 | 0.0012147 | 0.0012147 | 0.0 | 0.06 Other | | 0.1294 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 108 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1504501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504501 -379.73081 -379.73081 -223.92435 156.07179 -90.26887 -737.57596 -379.73081 0 1504600 -379.73467 -379.73467 5.8048444 -12.62353 -15.564056 45.60212 -379.73467 0 1504700 -379.73468 -379.73468 2.1475769 1.7597778 2.5044 2.1785528 -379.73468 0 1504800 -379.73468 -379.73468 -0.058351644 -0.0082200588 -0.067118991 -0.099715882 -379.73468 0 1504900 -379.73468 -379.73468 4.6512146e-05 -1.9214947e-05 0.00056354004 -0.00040478866 -379.73468 0 1505000 -379.73468 -379.73468 2.6025248e-07 2.8791856e-05 -1.5548627e-05 -1.2462472e-05 -379.73468 0 1505100 -379.73468 -379.73468 -1.916016e-09 1.4963913e-08 -3.9920048e-08 1.9208087e-08 -379.73468 0 1505114 -379.73468 -379.73468 4.4244246e-09 -4.1877816e-08 -2.9082103e-09 5.80593e-08 -379.73468 0 Loop time of 1.11016 on 1 procs for 613 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.730807781 -379.734681471 -379.734681471 Force two-norm initial, final = 0.688321 6.41093e-11 Force max component initial, final = 0.644712 5.07544e-11 Final line search alpha, max atom move = 1 5.07544e-11 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95025 | 0.95025 | 0.95025 | 0.0 | 85.60 Neigh | 0.060891 | 0.060891 | 0.060891 | 0.0 | 5.48 Comm | 0.026909 | 0.026909 | 0.026909 | 0.0 | 2.42 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.06 Other | | 0.07132 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 1505114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505114 -379.8745 -379.8745 -100.93658 364.87308 -25.562779 -642.12003 -379.8745 0 1505200 -379.87736 -379.87736 -1.0086849 15.61972 -49.639257 30.993483 -379.87736 0 1505300 -379.87738 -379.87738 -1.9770104 -3.8693725 -0.13851368 -1.9231449 -379.87738 0 1505400 -379.87738 -379.87738 0.25047163 1.2614247 0.39517281 -0.90518256 -379.87738 0 1505500 -379.87738 -379.87738 -0.037043255 0.0022660115 -0.10834863 -0.00504715 -379.87738 0 1505600 -379.87738 -379.87738 -0.00018424185 -0.00060483865 0.00072689204 -0.00067477894 -379.87738 0 1505700 -379.87738 -379.87738 -2.5754605e-05 -8.7255669e-06 -2.660491e-05 -4.193334e-05 -379.87738 0 1505800 -379.87738 -379.87738 -3.0216464e-06 -2.8840273e-07 -8.4987139e-06 -2.7782256e-07 -379.87738 0 1505823 -379.87738 -379.87738 3.059314e-07 1.5916474e-07 4.4434383e-07 3.1428564e-07 -379.87738 0 Loop time of 1.22796 on 1 procs for 709 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.874504053 -379.877379285 -379.877379285 Force two-norm initial, final = 0.667618 5.65949e-10 Force max component initial, final = 0.561082 3.88237e-10 Final line search alpha, max atom move = 1 3.88237e-10 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0648 | 1.0648 | 1.0648 | 0.0 | 86.72 Neigh | 0.052999 | 0.052999 | 0.052999 | 0.0 | 4.32 Comm | 0.029357 | 0.029357 | 0.029357 | 0.0 | 2.39 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.01 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.06 Other | | 0.07989 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 1505823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505823 -380.01777 -380.01777 4.9368316 497.21184 38.365776 -520.76712 -380.01777 0 1505900 -380.01963 -380.01963 0.49670674 4.3682123 -1.4932385 -1.3848536 -380.01963 0 1506000 -380.01965 -380.01965 -0.72239952 -0.70999963 -0.6275619 -0.82963703 -380.01965 0 1506100 -380.01965 -380.01965 0.0069442116 0.025794087 0.061622192 -0.066583644 -380.01965 0 1506200 -380.01965 -380.01965 -0.00066234734 -0.029566789 -0.022439989 0.050019736 -380.01965 0 1506300 -380.01965 -380.01965 -2.9903021e-05 2.5592794e-05 4.0305889e-05 -0.00015560775 -380.01965 0 1506400 -380.01965 -380.01965 -7.3505644e-08 -5.3386311e-07 -1.8148987e-06 2.1282449e-06 -380.01965 0 1506500 -380.01965 -380.01965 -2.879284e-10 -1.1141944e-09 -1.2476832e-08 1.2727241e-08 -380.01965 0 1506600 -380.01965 -380.01965 -6.7789015e-10 -3.9877312e-09 -1.4336115e-09 3.3876722e-09 -380.01965 0 1506636 -380.01965 -380.01965 -1.3522805e-09 -5.4235633e-09 -4.5810353e-09 5.9477571e-09 -380.01965 0 Loop time of 1.42681 on 1 procs for 813 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.017772349 -380.019645347 -380.019645347 Force two-norm initial, final = 0.646146 8.35215e-12 Force max component initial, final = 0.454963 5.19753e-12 Final line search alpha, max atom move = 1 5.19753e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2457 | 1.2457 | 1.2457 | 0.0 | 87.30 Neigh | 0.050877 | 0.050877 | 0.050877 | 0.0 | 3.57 Comm | 0.033911 | 0.033911 | 0.033911 | 0.0 | 2.38 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.06 Other | | 0.09534 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 1506636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506636 -380.15085 -380.15085 33.658993 458.29146 74.012272 -431.32675 -380.15085 0 1506700 -380.15199 -380.15199 -35.863381 -8.3897414 -57.915541 -41.28486 -380.15199 0 1506800 -380.152 -380.152 -0.24915444 1.3711759 -1.1215017 -0.99713753 -380.152 0 1506900 -380.152 -380.152 -0.31511239 -0.26117975 -0.44789663 -0.23626077 -380.152 0 1507000 -380.152 -380.152 0.065180752 0.067756394 0.064941845 0.062844017 -380.152 0 1507100 -380.152 -380.152 -8.1676917e-06 -5.7098084e-05 0.00012524223 -9.2647221e-05 -380.152 0 1507200 -380.152 -380.152 -4.9111235e-06 -3.7167423e-06 -6.6902227e-06 -4.3264054e-06 -380.152 0 1507247 -380.152 -380.152 1.0441977e-08 3.1300792e-08 1.2451515e-09 -1.2200126e-09 -380.152 0 Loop time of 1.05469 on 1 procs for 611 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.15085487 -380.152003092 -380.152003092 Force two-norm initial, final = 0.565227 5.93312e-11 Force max component initial, final = 0.400361 2.73353e-11 Final line search alpha, max atom move = 1 2.73353e-11 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92832 | 0.92832 | 0.92832 | 0.0 | 88.02 Neigh | 0.030383 | 0.030383 | 0.030383 | 0.0 | 2.88 Comm | 0.024681 | 0.024681 | 0.024681 | 0.0 | 2.34 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.01 Modify | 0.00063467 | 0.00063467 | 0.00063467 | 0.0 | 0.06 Other | | 0.07055 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 1507247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507247 -380.26871 -380.26871 3.1248498 318.35027 103.26195 -412.23767 -380.26871 0 1507300 -380.26947 -380.26947 0.028735518 -4.7682506 0.12284688 4.7316103 -380.26947 0 1507400 -380.26949 -380.26949 -0.33535472 7.4320628 -6.7285102 -1.7096167 -380.26949 0 1507500 -380.2695 -380.2695 -3.3070084 -4.7206877 0.95714871 -6.1574861 -380.2695 0 1507600 -380.2695 -380.2695 0.016920961 -0.3136193 0.24030055 0.12408163 -380.2695 0 1507700 -380.2695 -380.2695 -0.0034088445 0.052811481 -0.020806868 -0.042231146 -380.2695 0 1507800 -380.2695 -380.2695 -9.8264786e-05 -0.00020413177 -1.376257e-05 -7.6900018e-05 -380.2695 0 1507828 -380.2695 -380.2695 -1.0529659e-07 -4.1352316e-06 -5.5742814e-06 9.3936232e-06 -380.2695 0 Loop time of 1.03158 on 1 procs for 581 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.268713619 -380.269495476 -380.269495476 Force two-norm initial, final = 0.472105 1.8021e-08 Force max component initial, final = 0.360125 8.20801e-09 Final line search alpha, max atom move = 1 8.20801e-09 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89833 | 0.89833 | 0.89833 | 0.0 | 87.08 Neigh | 0.039667 | 0.039667 | 0.039667 | 0.0 | 3.85 Comm | 0.024453 | 0.024453 | 0.024453 | 0.0 | 2.37 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 0.06 Other | | 0.06836 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 1507828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507828 -380.36887 -380.36887 -30.331759 186.51973 156.8654 -434.3804 -380.36887 0 1507900 -380.36953 -380.36953 11.326086 32.769456 -23.786761 24.995563 -380.36953 0 1508000 -380.36956 -380.36956 3.6956903 1.1193382 4.1769964 5.7907362 -380.36956 0 1508100 -380.36956 -380.36956 0.1264635 -0.31024055 0.33826094 0.35137012 -380.36956 0 1508200 -380.36956 -380.36956 0.0019327132 0.0020104637 0.0027857081 0.0010019678 -380.36956 0 1508300 -380.36956 -380.36956 1.0752448e-05 2.7666051e-05 4.9027784e-06 -3.1148616e-07 -380.36956 0 1508400 -380.36956 -380.36956 -2.4407054e-08 -7.2368566e-08 6.8755925e-09 -7.7281886e-09 -380.36956 0 1508500 -380.36956 -380.36956 -1.6345624e-10 -5.5411843e-09 -2.1808095e-09 7.2316251e-09 -380.36956 0 1508560 -380.36956 -380.36956 1.9059714e-10 2.4070234e-09 -1.4590039e-09 -3.7622811e-10 -380.36956 0 Loop time of 1.29908 on 1 procs for 732 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.368869189 -380.36956006 -380.36956006 Force two-norm initial, final = 0.441279 3.7221e-12 Force max component initial, final = 0.379461 2.10228e-12 Final line search alpha, max atom move = 1 2.10228e-12 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1227 | 1.1227 | 1.1227 | 0.0 | 86.42 Neigh | 0.058198 | 0.058198 | 0.058198 | 0.0 | 4.48 Comm | 0.031382 | 0.031382 | 0.031382 | 0.0 | 2.42 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.06 Other | | 0.08585 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35994 ave 35994 max 35994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35994 Ave neighs/atom = 310.293 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 : 1508560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508560 -380.44964 -380.44964 -49.284436 52.976607 221.61078 -422.44069 -380.44964 0 1508600 -380.4502 -380.4502 -14.430615 -2.8256203 -30.983695 -9.4825287 -380.4502 0 1508700 -380.45026 -380.45026 11.289753 2.0358891 16.750028 15.083343 -380.45026 0 1508800 -380.45027 -380.45027 -0.24264751 -2.5115905 1.8828211 -0.099173116 -380.45027 0 1508900 -380.45027 -380.45027 0.014080966 0.10799003 0.11494586 -0.180693 -380.45027 0 1509000 -380.45027 -380.45027 3.6724064e-05 0.00019824016 0.00080293525 -0.00089100322 -380.45027 0 1509100 -380.45027 -380.45027 -3.9129561e-05 -4.2450053e-05 -3.1966564e-05 -4.2972064e-05 -380.45027 0 1509200 -380.45027 -380.45027 1.9165166e-06 1.6008229e-06 -1.2425428e-06 5.3912699e-06 -380.45027 0 1509246 -380.45027 -380.45027 -3.7718999e-09 -5.6101989e-08 -1.3201641e-08 5.7987931e-08 -380.45027 0 Loop time of 1.19343 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 = -380.449635889 -380.450267943 -380.450267943 Force two-norm initial, final = 0.424459 7.72791e-11 Force max component initial, final = 0.369013 5.06644e-11 Final line search alpha, max atom move = 1 5.06644e-11 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0347 | 1.0347 | 1.0347 | 0.0 | 86.70 Neigh | 0.051292 | 0.051292 | 0.051292 | 0.0 | 4.30 Comm | 0.028562 | 0.028562 | 0.028562 | 0.0 | 2.39 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.06 Other | | 0.07797 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35998 ave 35998 max 35998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35998 Ave neighs/atom = 310.328 Neighbor list builds = 72 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1509246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509246 -380.50903 -380.50903 -48.909328 -74.725886 284.44397 -356.44606 -380.50903 0 1509300 -380.50949 -380.50949 -1.9475407 -0.12039649 1.0443004 -6.7665259 -380.50949 0 1509400 -380.50952 -380.50952 3.439664 3.4084289 -0.66122297 7.5717862 -380.50952 0 1509500 -380.50952 -380.50952 -0.75648068 -1.1507466 2.4093571 -3.5280526 -380.50952 0 1509600 -380.50952 -380.50952 -0.94089762 -0.7389934 -0.97638393 -1.1073155 -380.50952 0 1509691 -380.50952 -380.50952 0.056569657 0.027769841 -0.026611654 0.16855079 -380.50952 0 Loop time of 0.796764 on 1 procs for 445 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.509033362 -380.509520122 -380.509520122 Force two-norm initial, final = 0.407649 0.000162179 Force max component initial, final = 0.311346 0.00014725 Final line search alpha, max atom move = 1 0.00014725 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66702 | 0.66702 | 0.66702 | 0.0 | 83.72 Neigh | 0.059162 | 0.059162 | 0.059162 | 0.0 | 7.43 Comm | 0.020015 | 0.020015 | 0.020015 | 0.0 | 2.51 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.06 Other | | 0.04998 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36050 ave 36050 max 36050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36050 Ave neighs/atom = 310.776 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 : 1509691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509691 -380.54522 -380.54522 -41.772375 -200.07528 325.86202 -251.10386 -380.54522 0 1509700 -380.54542 -380.54542 -43.073286 -45.545396 -43.814227 -39.860236 -380.54542 0 1509800 -380.54552 -380.54552 4.5295374 2.671822 5.2799518 5.6368385 -380.54552 0 1509900 -380.54552 -380.54552 -0.69281741 -1.0290349 -2.5705175 1.5211001 -380.54552 0 1510000 -380.54552 -380.54552 -0.053708329 0.40895185 0.89015923 -1.4602361 -380.54552 0 1510100 -380.54552 -380.54552 0.035794634 0.038467823 0.030366938 0.03854914 -380.54552 0 1510200 -380.54552 -380.54552 0.044705774 0.015980372 0.034007809 0.084129142 -380.54552 0 1510300 -380.54552 -380.54552 0.013760923 0.014720035 0.015970616 0.010592119 -380.54552 0 1510400 -380.54552 -380.54552 2.2705122e-05 -0.018030612 0.019390551 -0.0012918235 -380.54552 0 1510500 -380.54552 -380.54552 9.2994865e-05 0.00011498398 7.8414395e-05 8.5586223e-05 -380.54552 0 1510600 -380.54552 -380.54552 1.7332218e-07 -1.8896415e-08 2.1878267e-07 3.2008029e-07 -380.54552 0 1510682 -380.54552 -380.54552 2.3622332e-09 8.3982651e-10 7.3606381e-09 -1.113765e-09 -380.54552 0 Loop time of 1.70021 on 1 procs for 991 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.545220101 -380.545518287 -380.545518287 Force two-norm initial, final = 0.402007 6.96785e-12 Force max component initial, final = 0.284615 6.42705e-12 Final line search alpha, max atom move = 1 6.42705e-12 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5265 | 1.5265 | 1.5265 | 0.0 | 89.78 Neigh | 0.017306 | 0.017306 | 0.017306 | 0.0 | 1.02 Comm | 0.038479 | 0.038479 | 0.038479 | 0.0 | 2.26 Output | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.02 Modify | 0.0011387 | 0.0011387 | 0.0011387 | 0.0 | 0.07 Other | | 0.1164 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36046 ave 36046 max 36046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36046 Ave neighs/atom = 310.741 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 : 1510682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510682 -380.55718 -380.55718 -48.017122 -325.51279 318.4387 -136.97727 -380.55718 0 1510700 -380.55734 -380.55734 -13.522718 -20.036797 -9.4594226 -11.071935 -380.55734 0 1510800 -380.55735 -380.55735 2.7512533 7.5293654 -0.25345774 0.97785233 -380.55735 0 1510900 -380.55736 -380.55736 0.033439838 1.3286296 -1.817148 0.58883799 -380.55736 0 1511000 -380.55736 -380.55736 -0.63661059 0.85080001 0.20964801 -2.9702798 -380.55736 0 1511100 -380.55736 -380.55736 0.1347489 0.21401596 0.096753937 0.093476803 -380.55736 0 1511200 -380.55736 -380.55736 0.0020236876 -0.0025066719 0.0065906002 0.0019871345 -380.55736 0 1511300 -380.55736 -380.55736 6.9602274e-05 0.00012021627 8.2358999e-05 6.2315545e-06 -380.55736 0 1511400 -380.55736 -380.55736 3.3887246e-08 1.1668292e-07 1.4730609e-08 -2.975179e-08 -380.55736 0 1511418 -380.55736 -380.55736 2.716908e-06 1.2219465e-06 1.4257005e-06 5.5030772e-06 -380.55736 0 Loop time of 1.2402 on 1 procs for 736 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.557183052 -380.557356222 -380.557356222 Force two-norm initial, final = 0.416624 6.78334e-09 Force max component initial, final = 0.284298 4.80644e-09 Final line search alpha, max atom move = 1 4.80644e-09 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.107 | 1.107 | 1.107 | 0.0 | 89.26 Neigh | 0.02079 | 0.02079 | 0.02079 | 0.0 | 1.68 Comm | 0.02826 | 0.02826 | 0.02826 | 0.0 | 2.28 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.06 Other | | 0.0832 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36042 ave 36042 max 36042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36042 Ave neighs/atom = 310.707 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 : 1511418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511418 -380.54534 -380.54534 -72.897571 -432.2584 255.55954 -41.993863 -380.54534 0 1511500 -380.54547 -380.54547 -0.093736931 0.93936962 0.83331386 -2.0538943 -380.54547 0 1511600 -380.54547 -380.54547 -0.79597748 -1.2739784 -0.66076465 -0.45318941 -380.54547 0 1511700 -380.54547 -380.54547 0.13801777 0.1690161 0.0363634 0.20867381 -380.54547 0 1511800 -380.54547 -380.54547 0.00069913163 -0.0011270139 0.0013728523 0.0018515565 -380.54547 0 1511900 -380.54547 -380.54547 7.4603292e-05 0.00099090817 0.00071346961 -0.0014805679 -380.54547 0 1512000 -380.54547 -380.54547 8.2096463e-05 1.0849766e-05 0.0001709715 6.4468123e-05 -380.54547 0 1512100 -380.54547 -380.54547 3.2292951e-05 6.4001111e-06 2.9074556e-05 6.1404187e-05 -380.54547 0 1512200 -380.54547 -380.54547 1.0981982e-09 -5.1131972e-09 3.7826685e-09 4.6251233e-09 -380.54547 0 1512280 -380.54547 -380.54547 -8.8546886e-09 -2.5541858e-08 1.3544188e-08 -1.4566396e-08 -380.54547 0 Loop time of 1.49144 on 1 procs for 862 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.54533855 -380.545466351 -380.545466351 Force two-norm initial, final = 0.440967 2.90057e-11 Force max component initial, final = 0.377512 2.23122e-11 Final line search alpha, max atom move = 1 2.23122e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3469 | 1.3469 | 1.3469 | 0.0 | 90.31 Neigh | 0.0065022 | 0.0065022 | 0.0065022 | 0.0 | 0.44 Comm | 0.033608 | 0.033608 | 0.033608 | 0.0 | 2.25 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00093317 | 0.00093317 | 0.00093317 | 0.0 | 0.06 Other | | 0.1033 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36030 ave 36030 max 36030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36030 Ave neighs/atom = 310.603 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 : 1512280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512280 -380.5112 -380.5112 -59.12409 -451.11577 206.86964 66.873862 -380.5112 0 1512300 -380.5113 -380.5113 1.1095286 -0.49272786 1.343286 2.4780277 -380.5113 0 1512400 -380.5113 -380.5113 1.1435675 3.5808421 -1.2058813 1.0557416 -380.5113 0 1512500 -380.5113 -380.5113 -0.95282668 -1.493788 -0.47372667 -0.89096542 -380.5113 0 1512600 -380.5113 -380.5113 -0.12386948 -0.21753812 -0.037553988 -0.11651632 -380.5113 0 1512700 -380.5113 -380.5113 -2.3513776e-05 -2.0171262e-05 -1.6250457e-05 -3.4119607e-05 -380.5113 0 1512800 -380.5113 -380.5113 6.4608532e-08 -4.8118096e-07 7.8898354e-08 5.961082e-07 -380.5113 0 1512900 -380.5113 -380.5113 -6.5776639e-08 -6.504569e-08 -1.5759545e-08 -1.1652468e-07 -380.5113 0 1512923 -380.5113 -380.5113 -6.9463743e-09 -6.8583816e-09 -3.1940683e-09 -1.0786673e-08 -380.5113 0 Loop time of 1.09381 on 1 procs for 643 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.511197143 -380.511303135 -380.511303135 Force two-norm initial, final = 0.437789 1.3526e-11 Force max component initial, final = 0.393959 9.41904e-12 Final line search alpha, max atom move = 1 9.41904e-12 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98494 | 0.98494 | 0.98494 | 0.0 | 90.05 Neigh | 0.0088279 | 0.0088279 | 0.0088279 | 0.0 | 0.81 Comm | 0.024428 | 0.024428 | 0.024428 | 0.0 | 2.23 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Modify | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 0.06 Other | | 0.07475 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36006 ave 36006 max 36006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36006 Ave neighs/atom = 310.397 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 : 1512923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512923 -380.56992 -380.56992 -206.06712 -155.07872 -0.2676319 -462.85501 -380.56992 0 1513000 -380.57056 -380.57056 1.5149592 -1.7493447 -0.044049622 6.3382719 -380.57056 0 1513100 -380.57056 -380.57056 -0.62167938 -0.21637739 -0.091412497 -1.5572483 -380.57056 0 1513200 -380.57056 -380.57056 0.068333771 0.2042803 0.46418481 -0.4634638 -380.57056 0 1513300 -380.57056 -380.57056 0.0058726826 -0.033217654 0.0032201773 0.047615524 -380.57056 0 1513400 -380.57056 -380.57056 0.00079148409 -0.00071819282 0.00040986209 0.002682783 -380.57056 0 1513500 -380.57056 -380.57056 0.00035880038 -0.0013120555 -0.00020954244 0.0025979991 -380.57056 0 1513600 -380.57056 -380.57056 6.585266e-06 3.5807908e-06 -9.8102363e-07 1.7156031e-05 -380.57056 0 1513700 -380.57056 -380.57056 -5.3281493e-08 -1.6514628e-07 -2.0964196e-08 2.6265997e-08 -380.57056 0 1513790 -380.57056 -380.57056 -1.7386323e-09 -1.3906751e-08 2.6079774e-09 6.0828767e-09 -380.57056 0 Loop time of 1.50488 on 1 procs for 867 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.569916276 -380.570562892 -380.570562892 Force two-norm initial, final = 0.433867 1.41819e-11 Force max component initial, final = 0.404194 1.2143e-11 Final line search alpha, max atom move = 1 1.2143e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3331 | 1.3331 | 1.3331 | 0.0 | 88.59 Neigh | 0.034574 | 0.034574 | 0.034574 | 0.0 | 2.30 Comm | 0.034811 | 0.034811 | 0.034811 | 0.0 | 2.31 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.00093675 | 0.00093675 | 0.00093675 | 0.0 | 0.06 Other | | 0.1012 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36046 ave 36046 max 36046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36046 Ave neighs/atom = 310.741 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 : 1513790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513790 -380.52337 -380.52337 37.674599 -338.06508 230.14271 220.94616 -380.52337 0 1513800 -380.52351 -380.52351 -0.57885007 -4.7056369 -1.4878906 4.4569773 -380.52351 0 1513900 -380.52353 -380.52353 -2.6444257 -2.8448357 -1.5103472 -3.5780942 -380.52353 0 1514000 -380.52353 -380.52353 -0.53235703 0.30391457 0.028212038 -1.9291977 -380.52353 0 1514100 -380.52353 -380.52353 1.7599324 1.9605074 1.273248 2.0460417 -380.52353 0 1514200 -380.52353 -380.52353 -0.13546464 -0.19976441 -0.13858742 -0.068042089 -380.52353 0 1514239 -380.52353 -380.52353 0.036476254 0.036758811 0.038700481 0.033969471 -380.52353 0 Loop time of 0.775182 on 1 procs for 449 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.523374275 -380.52353426 -380.52353426 Force two-norm initial, final = 0.40671 6.6364e-05 Force max component initial, final = 0.295179 3.37859e-05 Final line search alpha, max atom move = 1 3.37859e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69349 | 0.69349 | 0.69349 | 0.0 | 89.46 Neigh | 0.011343 | 0.011343 | 0.011343 | 0.0 | 1.46 Comm | 0.017637 | 0.017637 | 0.017637 | 0.0 | 2.28 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.06 Other | | 0.05213 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36014 ave 36014 max 36014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36014 Ave neighs/atom = 310.466 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 : 1514239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514239 -380.45897 -380.45897 145.5064 -222.19244 237.36354 421.3481 -380.45897 0 1514300 -380.45947 -380.45947 8.3938744 -8.0741267 22.498118 10.757632 -380.45947 0 1514400 -380.45948 -380.45948 -0.62354955 0.1218944 -1.156305 -0.83623807 -380.45948 0 1514500 -380.45948 -380.45948 0.024707089 0.026817263 0.023305821 0.023998183 -380.45948 0 1514600 -380.45948 -380.45948 0.00053506807 0.012855891 0.012523563 -0.02377425 -380.45948 0 1514700 -380.45948 -380.45948 4.051187e-05 6.4066938e-05 1.7256841e-05 4.0211832e-05 -380.45948 0 1514752 -380.45948 -380.45948 3.0264838e-06 1.2975224e-07 5.6980251e-06 3.251674e-06 -380.45948 0 Loop time of 0.945091 on 1 procs for 513 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.458972665 -380.459476572 -380.459476572 Force two-norm initial, final = 0.469547 5.83348e-09 Force max component initial, final = 0.367905 4.97514e-09 Final line search alpha, max atom move = 1 4.97514e-09 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82957 | 0.82957 | 0.82957 | 0.0 | 87.78 Neigh | 0.028949 | 0.028949 | 0.028949 | 0.0 | 3.06 Comm | 0.022082 | 0.022082 | 0.022082 | 0.0 | 2.34 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.06 Other | | 0.0638 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35990 ave 35990 max 35990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35990 Ave neighs/atom = 310.259 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 : 1514752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514752 -380.38497 -380.38497 200.40005 -199.6715 217.94511 582.92654 -380.38497 0 1514800 -380.38604 -380.38604 9.3220296 18.907384 19.473317 -10.414612 -380.38604 0 1514900 -380.38607 -380.38607 -5.6474588 -5.7666583 -6.1754952 -5.000223 -380.38607 0 1515000 -380.38607 -380.38607 0.48212541 0.4818034 0.4544211 0.51015174 -380.38607 0 1515100 -380.38607 -380.38607 0.0068093348 0.012540477 0.063981669 -0.056094141 -380.38607 0 1515200 -380.38607 -380.38607 0.0025208926 0.017228551 0.0015942226 -0.011260096 -380.38607 0 1515300 -380.38607 -380.38607 -0.00050096212 -0.00013265577 -0.0014068775 3.6646958e-05 -380.38607 0 1515400 -380.38607 -380.38607 0.00012942955 -0.00017649948 0.00018701409 0.00037777404 -380.38607 0 1515472 -380.38607 -380.38607 4.4324367e-06 2.8506611e-06 2.5615238e-06 7.8851252e-06 -380.38607 0 Loop time of 1.27921 on 1 procs for 720 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.384969558 -380.386074473 -380.386074473 Force two-norm initial, final = 0.580853 4.24462e-08 Force max component initial, final = 0.509036 1.04188e-08 Final line search alpha, max atom move = 1 1.04188e-08 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0929 | 1.0929 | 1.0929 | 0.0 | 85.44 Neigh | 0.072618 | 0.072618 | 0.072618 | 0.0 | 5.68 Comm | 0.030982 | 0.030982 | 0.030982 | 0.0 | 2.42 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.06 Other | | 0.08175 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35990 ave 35990 max 35990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35990 Ave neighs/atom = 310.259 Neighbor list builds = 102 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1515472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515472 -380.31108 -380.31108 209.40813 -194.88422 194.57304 628.53555 -380.31108 0 1515500 -380.31241 -380.31241 -13.439301 -1.7138719 38.740201 -77.344233 -380.31241 0 1515600 -380.3125 -380.3125 0.41512791 2.3706592 1.3349292 -2.4602046 -380.3125 0 1515700 -380.3125 -380.3125 0.016262905 0.15453477 -0.062441524 -0.043304534 -380.3125 0 1515800 -380.3125 -380.3125 2.4570154e-05 4.2293026e-05 -0.0001193575 0.00015077494 -380.3125 0 1515900 -380.3125 -380.3125 -1.2463104e-07 -2.9083589e-06 -3.9913798e-06 6.5258455e-06 -380.3125 0 1516000 -380.3125 -380.3125 -2.0430644e-08 -2.7992837e-08 -1.6687886e-08 -1.661121e-08 -380.3125 0 1516047 -380.3125 -380.3125 -1.848919e-09 -9.3651657e-09 2.5285813e-09 1.2898275e-09 -380.3125 0 Loop time of 0.977643 on 1 procs for 575 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.311077723 -380.312495516 -380.312495516 Force two-norm initial, final = 0.612015 1.02289e-11 Force max component initial, final = 0.548936 8.18169e-12 Final line search alpha, max atom move = 1 8.18169e-12 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8592 | 0.8592 | 0.8592 | 0.0 | 87.89 Neigh | 0.030994 | 0.030994 | 0.030994 | 0.0 | 3.17 Comm | 0.022892 | 0.022892 | 0.022892 | 0.0 | 2.34 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.06 Other | | 0.06389 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35970 ave 35970 max 35970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35970 Ave neighs/atom = 310.086 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 : 1516047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516047 -380.24543 -380.24543 130.40115 -296.92809 158.21809 529.91345 -380.24543 0 1516100 -380.24648 -380.24648 18.365699 7.0326255 24.981002 23.083469 -380.24648 0 1516200 -380.2465 -380.2465 -4.6332378 -3.8183855 -7.3183397 -2.7629883 -380.2465 0 1516300 -380.2465 -380.2465 0.13087062 0.082147205 0.50213827 -0.1916736 -380.2465 0 1516400 -380.2465 -380.2465 -0.068427751 0.7565541 -0.56091046 -0.40092689 -380.2465 0 1516500 -380.2465 -380.2465 -0.0060083355 -0.032158364 -0.0016692486 0.015802606 -380.2465 0 1516600 -380.2465 -380.2465 -0.0029965759 -0.0029642856 -0.0017411105 -0.0042843315 -380.2465 0 1516622 -380.2465 -380.2465 -0.00073583936 -0.00082091438 -0.00068206807 -0.00070453562 -380.2465 0 Loop time of 1.0025 on 1 procs for 575 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.245429838 -380.246502824 -380.246502824 Force two-norm initial, final = 0.558483 1.45197e-06 Force max component initial, final = 0.462872 7.17272e-07 Final line search alpha, max atom move = 1 7.17272e-07 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88411 | 0.88411 | 0.88411 | 0.0 | 88.19 Neigh | 0.028097 | 0.028097 | 0.028097 | 0.0 | 2.80 Comm | 0.023189 | 0.023189 | 0.023189 | 0.0 | 2.31 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.06 Other | | 0.06636 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35970 ave 35970 max 35970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35970 Ave neighs/atom = 310.086 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 : 1516622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516622 -380.19215 -380.19215 20.796452 -388.54677 102.76532 348.17081 -380.19215 0 1516700 -380.19264 -380.19264 1.4795478 3.268943 -5.4914968 6.6611971 -380.19264 0 1516800 -380.19266 -380.19266 -0.56839918 -0.051913086 -0.67697734 -0.97630711 -380.19266 0 1516900 -380.19266 -380.19266 -0.6642043 -0.091679723 -0.79719125 -1.1037419 -380.19266 0 1517000 -380.19266 -380.19266 0.00028159656 0.0019289259 0.0023159988 -0.003400135 -380.19266 0 1517100 -380.19266 -380.19266 7.5118875e-05 -0.00010854462 0.00014530438 0.00018859686 -380.19266 0 1517200 -380.19266 -380.19266 9.2619094e-07 -1.597879e-06 3.107263e-06 1.2691889e-06 -380.19266 0 1517255 -380.19266 -380.19266 -5.7478579e-08 -3.9227554e-07 2.4607458e-08 1.9523235e-07 -380.19266 0 Loop time of 1.093 on 1 procs for 633 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 = -380.19215192 -380.192657141 -380.192657141 Force two-norm initial, final = 0.469728 3.85275e-10 Force max component initial, final = 0.339423 3.42768e-10 Final line search alpha, max atom move = 1 3.42768e-10 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96318 | 0.96318 | 0.96318 | 0.0 | 88.12 Neigh | 0.0321 | 0.0321 | 0.0321 | 0.0 | 2.94 Comm | 0.025322 | 0.025322 | 0.025322 | 0.0 | 2.32 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.01 Modify | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 0.06 Other | | 0.07158 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5963 ave 5963 max 5963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1517255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517255 -380.15613 -380.15613 -26.843728 -285.49003 41.950964 163.00788 -380.15613 0 1517300 -380.15626 -380.15626 -17.634346 -6.9352787 -23.043396 -22.924364 -380.15626 0 1517400 -380.15627 -380.15627 -1.1839643 -0.4212019 -2.0520281 -1.078663 -380.15627 0 1517500 -380.15627 -380.15627 -0.039394237 -0.023792426 -0.17224363 0.07785334 -380.15627 0 1517600 -380.15627 -380.15627 0.00050897562 0.045605531 0.010009475 -0.054088079 -380.15627 0 1517700 -380.15627 -380.15627 0.00038542521 -0.0012698825 -0.0031033201 0.0055294782 -380.15627 0 1517800 -380.15627 -380.15627 3.8787981e-06 0.00012858911 -7.5164963e-05 -4.1787756e-05 -380.15627 0 1517900 -380.15627 -380.15627 4.898199e-09 7.6014648e-08 -1.3116542e-07 6.984537e-08 -380.15627 0 1517941 -380.15627 -380.15627 2.2923817e-08 -4.225659e-08 -5.4786933e-08 1.6581497e-07 -380.15627 0 Loop time of 1.19406 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 = -380.156132186 -380.156272944 -380.156272944 Force two-norm initial, final = 0.291686 1.59835e-10 Force max component initial, final = 0.249401 1.44838e-10 Final line search alpha, max atom move = 1 1.44838e-10 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0655 | 1.0655 | 1.0655 | 0.0 | 89.23 Neigh | 0.021161 | 0.021161 | 0.021161 | 0.0 | 1.77 Comm | 0.027073 | 0.027073 | 0.027073 | 0.0 | 2.27 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.06 Other | | 0.07946 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5963 ave 5963 max 5963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1517941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517941 -380.1422 -380.1422 -40.726085 -92.370857 -17.784398 -12.022999 -380.1422 0 1518000 -380.14221 -380.14221 -0.19474679 -0.33394171 -0.36121484 0.11091619 -380.14221 0 1518100 -380.14221 -380.14221 1.5071098 2.7451903 1.5602944 0.21584472 -380.14221 0 1518200 -380.14221 -380.14221 0.22932639 0.41970853 0.23096617 0.037304467 -380.14221 0 1518300 -380.14221 -380.14221 -0.0038504657 0.0013575978 0.022237855 -0.03514685 -380.14221 0 1518400 -380.14221 -380.14221 -0.15681781 -0.092545768 -0.091610843 -0.28629682 -380.14221 0 1518500 -380.14221 -380.14221 0.0041563798 0.010323486 0.014796406 -0.012650753 -380.14221 0 1518600 -380.14221 -380.14221 -0.0017281445 -0.0015518018 -0.0017844787 -0.0018481531 -380.14221 0 1518700 -380.14221 -380.14221 -1.193288e-06 -5.5374627e-06 -1.2749155e-05 1.4706753e-05 -380.14221 0 1518800 -380.14221 -380.14221 -4.1113079e-09 3.2438028e-08 -4.1587861e-08 -3.1840909e-09 -380.14221 0 1518851 -380.14221 -380.14221 -4.1591672e-09 -1.2391056e-08 -2.319014e-09 2.2325689e-09 -380.14221 0 Loop time of 1.55929 on 1 procs for 910 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.142197255 -380.142213182 -380.142213182 Force two-norm initial, final = 0.0835913 1.56168e-11 Force max component initial, final = 0.0806931 1.08248e-11 Final line search alpha, max atom move = 1 1.08248e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4124 | 1.4124 | 1.4124 | 0.0 | 90.58 Neigh | 0.0068693 | 0.0068693 | 0.0068693 | 0.0 | 0.44 Comm | 0.03407 | 0.03407 | 0.03407 | 0.0 | 2.18 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.00091672 | 0.00091672 | 0.00091672 | 0.0 | 0.06 Other | | 0.1049 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 1518851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518851 -380.15202 -380.15202 -44.813221 110.77875 -74.900646 -170.31776 -380.15202 0 1518900 -380.15215 -380.15215 0.94236526 2.0558973 -13.832029 14.603228 -380.15215 0 1519000 -380.15215 -380.15215 0.68488857 1.0850043 0.64903475 0.32062664 -380.15215 0 1519100 -380.15215 -380.15215 -0.080804493 -0.16760407 0.0023699736 -0.077179385 -380.15215 0 1519200 -380.15215 -380.15215 0.00086701545 -0.017717639 0.010804135 0.0095145503 -380.15215 0 1519300 -380.15215 -380.15215 8.3868569e-06 3.6169103e-05 0.00011764706 -0.00012865559 -380.15215 0 1519400 -380.15215 -380.15215 1.7867665e-08 -7.2508533e-08 -8.3081929e-08 2.0919346e-07 -380.15215 0 1519500 -380.15215 -380.15215 -4.8803205e-09 -6.1985928e-09 -6.2383817e-09 -2.2039869e-09 -380.15215 0 1519522 -380.15215 -380.15215 -8.2398017e-10 -1.9187125e-09 -2.2117742e-09 1.6585462e-09 -380.15215 0 Loop time of 1.16159 on 1 procs for 671 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.152018055 -380.152152939 -380.152152939 Force two-norm initial, final = 0.192513 4.15606e-12 Force max component initial, final = 0.148781 1.93206e-12 Final line search alpha, max atom move = 1 1.93206e-12 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0389 | 1.0389 | 1.0389 | 0.0 | 89.44 Neigh | 0.018843 | 0.018843 | 0.018843 | 0.0 | 1.62 Comm | 0.026079 | 0.026079 | 0.026079 | 0.0 | 2.25 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.06 Other | | 0.07687 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 1519522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519522 -380.18373 -380.18373 -68.661644 244.44509 -129.91057 -320.51945 -380.18373 0 1519600 -380.1842 -380.1842 -0.37658642 0.25337336 -0.4121598 -0.97097282 -380.1842 0 1519700 -380.18421 -380.18421 -0.36188178 -0.26079613 -0.67234419 -0.15250502 -380.18421 0 1519800 -380.18421 -380.18421 -0.10546972 -0.21824239 -0.16893921 0.070772446 -380.18421 0 1519900 -380.18421 -380.18421 -0.29734367 -1.1659139 -0.40170482 0.67558767 -380.18421 0 1520000 -380.18421 -380.18421 -0.0019572145 -0.0039813267 -0.0016088144 -0.00028150228 -380.18421 0 1520091 -380.18421 -380.18421 0.0001252665 0.0001256407 0.00013122513 0.00011893367 -380.18421 0 Loop time of 1.00036 on 1 procs for 569 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 = -380.1837307 -380.184206266 -380.184206266 Force two-norm initial, final = 0.375962 3.2052e-07 Force max component initial, final = 0.279978 1.14624e-07 Final line search alpha, max atom move = 1 1.14624e-07 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88945 | 0.88945 | 0.88945 | 0.0 | 88.91 Neigh | 0.021115 | 0.021115 | 0.021115 | 0.0 | 2.11 Comm | 0.022565 | 0.022565 | 0.022565 | 0.0 | 2.26 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 0.06 Other | | 0.06656 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1520091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520091 -380.23407 -380.23407 -150.74595 202.78639 -181.49422 -473.53002 -380.23407 0 1520100 -380.23474 -380.23474 47.742133 29.135598 106.61138 7.4794235 -380.23474 0 1520200 -380.2351 -380.2351 -6.2055517 -7.6830435 -4.9816897 -5.9519219 -380.2351 0 1520300 -380.2351 -380.2351 0.059339329 0.37119003 0.1385937 -0.33176574 -380.2351 0 1520400 -380.2351 -380.2351 0.0037022779 0.012715077 -0.0048532048 0.0032449615 -380.2351 0 1520500 -380.2351 -380.2351 0.00084060799 -0.005350055 0.0048273924 0.0030444866 -380.2351 0 1520600 -380.2351 -380.2351 1.7889003e-05 0.00014315841 -0.00015333739 6.384599e-05 -380.2351 0 1520700 -380.2351 -380.2351 8.0027212e-06 -6.5969976e-06 4.8454456e-06 2.5759715e-05 -380.2351 0 1520800 -380.2351 -380.2351 -2.0801884e-07 8.4196495e-08 -4.4928167e-07 -2.5897135e-07 -380.2351 0 1520900 -380.2351 -380.2351 -2.5621993e-08 -1.6780654e-08 -6.2283659e-08 2.1983347e-09 -380.2351 0 1521000 -380.2351 -380.2351 9.3808167e-10 2.8931999e-09 1.8466747e-09 -1.9256296e-09 -380.2351 0 1521023 -380.2351 -380.2351 3.3633985e-09 3.143971e-09 1.189448e-09 5.7567767e-09 -380.2351 0 Loop time of 1.69492 on 1 procs for 932 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.234066024 -380.235103868 -380.235103868 Force two-norm initial, final = 0.48759 5.96175e-12 Force max component initial, final = 0.413604 5.02875e-12 Final line search alpha, max atom move = 1 5.02875e-12 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4687 | 1.4687 | 1.4687 | 0.0 | 86.65 Neigh | 0.075219 | 0.075219 | 0.075219 | 0.0 | 4.44 Comm | 0.040193 | 0.040193 | 0.040193 | 0.0 | 2.37 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.00098038 | 0.00098038 | 0.00098038 | 0.0 | 0.06 Other | | 0.1096 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 1521023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521023 -380.29949 -380.29949 -203.82067 160.50021 -220.07077 -551.89144 -380.29949 0 1521100 -380.30082 -380.30082 -1.2657056 -5.8330349 -4.0426358 6.0785538 -380.30082 0 1521200 -380.30084 -380.30084 2.0614364 -0.61172925 1.9263472 4.8696913 -380.30084 0 1521300 -380.30084 -380.30084 -0.50277239 -1.8354879 -0.14167513 0.46884587 -380.30084 0 1521400 -380.30084 -380.30084 -0.013003758 0.00067818182 -0.019510844 -0.020178613 -380.30084 0 1521500 -380.30084 -380.30084 -0.00067906536 -4.0966991e-05 -0.0022056763 0.00020944718 -380.30084 0 1521600 -380.30084 -380.30084 -4.0279394e-05 -2.4324348e-05 -8.1807156e-05 -1.4706679e-05 -380.30084 0 1521700 -380.30084 -380.30084 -1.6446639e-06 -1.4233821e-06 -2.3004713e-06 -1.2101382e-06 -380.30084 0 1521800 -380.30084 -380.30084 4.3993936e-08 4.7190207e-08 2.7730981e-08 5.7060619e-08 -380.30084 0 1521849 -380.30084 -380.30084 3.1946974e-09 6.981648e-09 2.7713208e-09 -1.6887661e-10 -380.30084 0 Loop time of 1.49935 on 1 procs for 826 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.29948703 -380.300842026 -380.300842026 Force two-norm initial, final = 0.550157 6.93815e-12 Force max component initial, final = 0.481977 6.09518e-12 Final line search alpha, max atom move = 1 6.09518e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2988 | 1.2988 | 1.2988 | 0.0 | 86.62 Neigh | 0.069258 | 0.069258 | 0.069258 | 0.0 | 4.62 Comm | 0.034871 | 0.034871 | 0.034871 | 0.0 | 2.33 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00083017 | 0.00083017 | 0.00083017 | 0.0 | 0.06 Other | | 0.0954 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 Neighbor list builds = 106 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 : 1521849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521849 -380.37162 -380.37162 -165.59829 235.15131 -251.09514 -480.85105 -380.37162 0 1521900 -380.37255 -380.37255 -15.985525 -2.8512235 -28.515514 -16.589839 -380.37255 0 1522000 -380.37259 -380.37259 -0.068004968 -1.0387784 3.1235703 -2.2888068 -380.37259 0 1522100 -380.37259 -380.37259 -0.13885286 -0.091071709 1.1245698 -1.4500567 -380.37259 0 1522200 -380.37259 -380.37259 -0.24227118 -0.28809671 -0.19525147 -0.24346536 -380.37259 0 1522300 -380.37259 -380.37259 -0.066904355 0.026704234 -0.13255072 -0.094866575 -380.37259 0 1522400 -380.37259 -380.37259 -0.0020695096 0.00078219333 -0.0038343902 -0.0031563319 -380.37259 0 1522500 -380.37259 -380.37259 -0.001063807 -0.0019300318 0.0036152369 -0.0048766262 -380.37259 0 1522600 -380.37259 -380.37259 -7.6005901e-05 -7.5096641e-05 -7.5869587e-05 -7.7051476e-05 -380.37259 0 1522700 -380.37259 -380.37259 -1.6409363e-07 -4.4115833e-07 -6.1487489e-07 5.6375232e-07 -380.37259 0 1522775 -380.37259 -380.37259 9.9264441e-09 8.1424373e-09 1.4372426e-08 7.2644686e-09 -380.37259 0 Loop time of 1.65094 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 = -380.371624343 -380.372591677 -380.372591677 Force two-norm initial, final = 0.525791 1.81007e-11 Force max component initial, final = 0.419858 1.25491e-11 Final line search alpha, max atom move = 1 1.25491e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4448 | 1.4448 | 1.4448 | 0.0 | 87.51 Neigh | 0.062142 | 0.062142 | 0.062142 | 0.0 | 3.76 Comm | 0.037941 | 0.037941 | 0.037941 | 0.0 | 2.30 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.00097227 | 0.00097227 | 0.00097227 | 0.0 | 0.06 Other | | 0.1049 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1522775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522775 -380.43881 -380.43881 -85.670201 315.66482 -279.37569 -293.29973 -380.43881 0 1522800 -380.43914 -380.43914 -20.139165 -39.157798 8.2308719 -29.49057 -380.43914 0 1522900 -380.43917 -380.43917 0.16789414 -10.194969 8.4820499 2.2166015 -380.43917 0 1523000 -380.43917 -380.43917 -5.8348139 -4.4820888 -8.2300859 -4.792267 -380.43917 0 1523100 -380.43917 -380.43917 0.0084885356 0.55651653 -0.35277023 -0.17828069 -380.43917 0 1523200 -380.43917 -380.43917 3.916829e-05 -0.00027036134 -0.00013343722 0.00052130344 -380.43917 0 1523300 -380.43917 -380.43917 1.3995531e-07 5.7592413e-07 -2.1880205e-06 2.0319623e-06 -380.43917 0 1523400 -380.43917 -380.43917 5.0725178e-08 8.0754233e-08 3.7756e-08 3.3665301e-08 -380.43917 0 1523423 -380.43917 -380.43917 -1.1918667e-09 -1.6940045e-09 -4.934864e-11 -1.8322471e-09 -380.43917 0 Loop time of 1.16311 on 1 procs for 648 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.438808233 -380.439173262 -380.439173262 Force two-norm initial, final = 0.451817 4.61525e-12 Force max component initial, final = 0.275586 1.59973e-12 Final line search alpha, max atom move = 1 1.59973e-12 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.03 | 1.03 | 1.03 | 0.0 | 88.56 Neigh | 0.031341 | 0.031341 | 0.031341 | 0.0 | 2.69 Comm | 0.025918 | 0.025918 | 0.025918 | 0.0 | 2.23 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.06 Other | | 0.07499 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1523423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523423 -380.49054 -380.49054 31.378632 457.25078 -276.68588 -86.429003 -380.49054 0 1523500 -380.49067 -380.49067 0.50313132 2.9832921 1.5652251 -3.0391233 -380.49067 0 1523600 -380.49067 -380.49067 -0.09694943 0.2435643 -1.0625325 0.5281199 -380.49067 0 1523637 -380.49067 -380.49067 0.065097838 0.08734239 0.059372306 0.048578817 -380.49067 0 Loop time of 0.383922 on 1 procs for 214 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.490541379 -380.49066756 -380.49066756 Force two-norm initial, final = 0.472864 0.00011452 Force max component initial, final = 0.399168 7.62239e-05 Final line search alpha, max atom move = 1 7.62239e-05 Iterations, force evaluations = 214 428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33893 | 0.33893 | 0.33893 | 0.0 | 88.28 Neigh | 0.011057 | 0.011057 | 0.011057 | 0.0 | 2.88 Comm | 0.0088313 | 0.0088313 | 0.0088313 | 0.0 | 2.30 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.01 Modify | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.06 Other | | 0.02483 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 1523637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523637 -380.52089 -380.52089 129.19907 569.85261 -260.1682 77.912793 -380.52089 0 1523700 -380.52106 -380.52106 -1.4351334 -4.7054613 -1.4610592 1.8611201 -380.52106 0 1523800 -380.52106 -380.52106 -0.093244905 -0.27119926 0.19933209 -0.20786754 -380.52106 0 1523900 -380.52106 -380.52106 -0.012709519 -0.0076140934 -0.014225786 -0.016288676 -380.52106 0 1524000 -380.52106 -380.52106 -0.0001136319 0.0089600078 -0.0043726335 -0.00492827 -380.52106 0 1524100 -380.52106 -380.52106 8.2978738e-05 7.7586906e-05 -3.5207941e-05 0.00020655725 -380.52106 0 1524146 -380.52106 -380.52106 -7.9957869e-05 -3.125331e-05 -0.0001181329 -9.0487403e-05 -380.52106 0 Loop time of 0.895137 on 1 procs for 509 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.520886774 -380.521063065 -380.521063065 Force two-norm initial, final = 0.551778 1.33086e-07 Force max component initial, final = 0.497476 1.03166e-07 Final line search alpha, max atom move = 1 1.03166e-07 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81012 | 0.81012 | 0.81012 | 0.0 | 90.50 Neigh | 0.0056486 | 0.0056486 | 0.0056486 | 0.0 | 0.63 Comm | 0.019324 | 0.019324 | 0.019324 | 0.0 | 2.16 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.06 Other | | 0.05941 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 1524146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524146 -380.52781 -380.52781 173.29737 583.28403 -264.61831 201.22639 -380.52781 0 1524200 -380.5281 -380.5281 0.14447429 -12.668385 -17.137053 30.23886 -380.5281 0 1524300 -380.52811 -380.52811 1.3445108 1.1890221 1.1734807 1.6710297 -380.52811 0 1524400 -380.52811 -380.52811 -0.075236772 -0.2280286 -0.1921941 0.19451238 -380.52811 0 1524500 -380.52811 -380.52811 0.0020435586 -0.030603084 -0.0030760058 0.039809766 -380.52811 0 1524600 -380.52811 -380.52811 -0.044472352 -0.05661778 -0.035994182 -0.040805094 -380.52811 0 1524700 -380.52811 -380.52811 0.0012767168 0.0017187399 0.00079260524 0.0013188054 -380.52811 0 1524800 -380.52811 -380.52811 4.5771371e-08 -4.0803966e-06 1.5802318e-05 -1.1584607e-05 -380.52811 0 1524874 -380.52811 -380.52811 6.3722353e-08 7.1837581e-08 5.6919279e-08 6.2410198e-08 -380.52811 0 Loop time of 1.29548 on 1 procs for 728 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.527813177 -380.528111991 -380.528111991 Force two-norm initial, final = 0.587755 1.21296e-10 Force max component initial, final = 0.509247 6.27051e-11 Final line search alpha, max atom move = 1 6.27051e-11 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1491 | 1.1491 | 1.1491 | 0.0 | 88.70 Neigh | 0.032007 | 0.032007 | 0.032007 | 0.0 | 2.47 Comm | 0.028944 | 0.028944 | 0.028944 | 0.0 | 2.23 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.06 Other | | 0.08448 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 1524874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524874 -380.5107 -380.5107 142.70362 466.7936 -309.46376 270.78102 -380.5107 0 1524900 -380.51105 -380.51105 -7.4439059 -2.4966456 -19.066022 -0.76904987 -380.51105 0 1525000 -380.51107 -380.51107 -5.1883784 -3.083578 -5.9716589 -6.5098984 -380.51107 0 1525100 -380.51107 -380.51107 -0.19963667 0.079963014 -0.65252153 -0.026351488 -380.51107 0 1525200 -380.51107 -380.51107 -0.013131029 -0.010489264 0.0019722488 -0.030876072 -380.51107 0 1525300 -380.51107 -380.51107 -0.00033717655 -0.00037364731 -0.00029204721 -0.00034583512 -380.51107 0 1525400 -380.51107 -380.51107 -6.6990193e-06 2.7139857e-05 -1.5204317e-05 -3.2032598e-05 -380.51107 0 1525500 -380.51107 -380.51107 -5.9038403e-10 -2.5903934e-09 8.3596428e-10 -1.6722998e-11 -380.51107 0 1525582 -380.51107 -380.51107 -6.7109812e-09 -1.0567475e-08 -7.1017368e-09 -2.463732e-09 -380.51107 0 Loop time of 1.25292 on 1 procs for 708 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.510697622 -380.511073761 -380.511073761 Force two-norm initial, final = 0.545436 1.14102e-11 Force max component initial, final = 0.407595 9.22579e-12 Final line search alpha, max atom move = 1 9.22579e-12 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1172 | 1.1172 | 1.1172 | 0.0 | 89.17 Neigh | 0.025666 | 0.025666 | 0.025666 | 0.0 | 2.05 Comm | 0.027791 | 0.027791 | 0.027791 | 0.0 | 2.22 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00080347 | 0.00080347 | 0.00080347 | 0.0 | 0.06 Other | | 0.08131 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 1525582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525582 -380.46924 -380.46924 91.80746 291.9125 -334.25754 317.76742 -380.46924 0 1525600 -380.46961 -380.46961 23.842826 11.189453 6.8972439 53.441781 -380.46961 0 1525700 -380.46968 -380.46968 -0.45661825 4.3417774 -0.71639917 -4.9952329 -380.46968 0 1525800 -380.46968 -380.46968 1.0210171 0.2452447 0.59813517 2.2196715 -380.46968 0 1525900 -380.46968 -380.46968 0.013569637 0.06171912 0.0331631 -0.05417331 -380.46968 0 1526000 -380.46968 -380.46968 0.00067597634 0.0018052488 0.0080359008 -0.0078132206 -380.46968 0 1526100 -380.46968 -380.46968 2.5713572e-06 1.5193782e-05 8.092864e-07 -8.288997e-06 -380.46968 0 1526200 -380.46968 -380.46968 1.4054083e-07 -6.9433878e-08 5.9221892e-07 -1.0116254e-07 -380.46968 0 1526300 -380.46968 -380.46968 -6.3863049e-09 -4.2510344e-09 -1.011602e-08 -4.7918607e-09 -380.46968 0 1526364 -380.46968 -380.46968 4.2124982e-09 2.6492512e-09 6.0400061e-09 3.9482374e-09 -380.46968 0 Loop time of 1.4192 on 1 procs for 782 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.469241867 -380.469678892 -380.469678892 Force two-norm initial, final = 0.479773 7.76735e-12 Force max component initial, final = 0.291902 5.27655e-12 Final line search alpha, max atom move = 1 5.27655e-12 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2637 | 1.2637 | 1.2637 | 0.0 | 89.04 Neigh | 0.02886 | 0.02886 | 0.02886 | 0.0 | 2.03 Comm | 0.031577 | 0.031577 | 0.031577 | 0.0 | 2.23 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00085711 | 0.00085711 | 0.00085711 | 0.0 | 0.06 Other | | 0.09401 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 1526364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526364 -380.40455 -380.40455 66.461879 136.83492 -301.2514 363.80212 -380.40455 0 1526400 -380.40504 -380.40504 2.7543433 5.8772675 8.1619343 -5.7761718 -380.40504 0 1526500 -380.40507 -380.40507 0.40917689 -0.17853764 1.7848225 -0.37875419 -380.40507 0 1526600 -380.40507 -380.40507 -0.62643185 -0.2744467 -0.56993496 -1.0349139 -380.40507 0 1526700 -380.40507 -380.40507 0.055537941 -0.21872897 -0.074001396 0.45934419 -380.40507 0 1526800 -380.40507 -380.40507 0.018040579 0.056639888 -0.019458562 0.016940412 -380.40507 0 1526900 -380.40507 -380.40507 0.0054561715 0.0056739677 0.0050288223 0.0056657245 -380.40507 0 1527000 -380.40507 -380.40507 0.01042932 0.007922479 0.015274446 0.0080910347 -380.40507 0 1527050 -380.40507 -380.40507 0.00027800329 0.00031226043 0.00050389031 1.7859128e-05 -380.40507 0 Loop time of 1.23121 on 1 procs for 686 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.404550787 -380.405071478 -380.405071478 Force two-norm initial, final = 0.434137 6.2922e-07 Force max component initial, final = 0.317731 4.40208e-07 Final line search alpha, max atom move = 1 4.40208e-07 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0966 | 1.0966 | 1.0966 | 0.0 | 89.07 Neigh | 0.025488 | 0.025488 | 0.025488 | 0.0 | 2.07 Comm | 0.027229 | 0.027229 | 0.027229 | 0.0 | 2.21 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.06 Other | | 0.08097 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 1527050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527050 -380.31902 -380.31902 46.933994 -9.591952 -241.13724 391.53118 -380.31902 0 1527100 -380.31958 -380.31958 -1.1623146 -4.5936399 0.49179938 0.61489661 -380.31958 0 1527200 -380.3196 -380.3196 0.38318468 0.34733155 -0.2300087 1.0322312 -380.3196 0 1527300 -380.3196 -380.3196 -1.3462752 -2.3936576 -0.71901633 -0.92615179 -380.3196 0 1527400 -380.3196 -380.3196 0.14836038 0.24863267 0.20741956 -0.010971093 -380.3196 0 1527470 -380.3196 -380.3196 0.0018501934 0.0021028454 -0.00065416676 0.0041019014 -380.3196 0 Loop time of 0.7771 on 1 procs for 420 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.319018579 -380.319604567 -380.319604567 Force two-norm initial, final = 0.408101 6.75246e-06 Force max component initial, final = 0.341974 3.58212e-06 Final line search alpha, max atom move = 1 3.58212e-06 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6678 | 0.6678 | 0.6678 | 0.0 | 85.94 Neigh | 0.040318 | 0.040318 | 0.040318 | 0.0 | 5.19 Comm | 0.018293 | 0.018293 | 0.018293 | 0.0 | 2.35 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 0.06 Other | | 0.05015 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 1527470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527470 -380.21539 -380.21539 26.60031 -149.54125 -178.94395 408.28613 -380.21539 0 1527500 -380.21604 -380.21604 7.3857232 5.4234471 9.717342 7.0163805 -380.21604 0 1527600 -380.21608 -380.21608 6.266997 2.6680784 6.26964 9.8632727 -380.21608 0 1527700 -380.21608 -380.21608 -1.2239025 -1.0721738 -2.5492804 -0.050253154 -380.21608 0 1527800 -380.21608 -380.21608 -0.73908309 -0.91890729 -0.011870469 -1.2864715 -380.21608 0 1527900 -380.21608 -380.21608 -0.048484138 0.05706519 0.050921321 -0.25343892 -380.21608 0 1528000 -380.21608 -380.21608 -0.0022645683 -0.001212596 -0.0061607938 0.00057968502 -380.21608 0 1528100 -380.21608 -380.21608 3.6901219e-05 -7.9785083e-06 4.0400925e-05 7.8281239e-05 -380.21608 0 1528200 -380.21608 -380.21608 9.1276226e-08 2.2361401e-08 -5.1227872e-07 7.63746e-07 -380.21608 0 1528294 -380.21608 -380.21608 -2.4965546e-09 -2.1005147e-09 -2.6733004e-09 -2.7158487e-09 -380.21608 0 Loop time of 1.47467 on 1 procs for 824 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.215390817 -380.216084119 -380.216084119 Force two-norm initial, final = 0.419036 6.29886e-12 Force max component initial, final = 0.35663 2.37179e-12 Final line search alpha, max atom move = 1 2.37179e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3094 | 1.3094 | 1.3094 | 0.0 | 88.79 Neigh | 0.03476 | 0.03476 | 0.03476 | 0.0 | 2.36 Comm | 0.032877 | 0.032877 | 0.032877 | 0.0 | 2.23 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.01 Modify | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.06 Other | | 0.0966 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 1528294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528294 -380.09652 -380.09652 9.2404482 -281.62873 -132.06756 441.41764 -380.09652 0 1528300 -380.09721 -380.09721 35.605265 78.695463 -7.930727 36.051058 -380.09721 0 1528400 -380.09751 -380.09751 16.041678 10.872193 20.405667 16.847175 -380.09751 0 1528500 -380.09751 -380.09751 0.25279701 1.0950308 -1.6870018 1.350362 -380.09751 0 1528600 -380.09751 -380.09751 -0.028371122 0.01009093 -0.047866468 -0.047337827 -380.09751 0 1528641 -380.09751 -380.09751 -0.005168454 -0.0066101719 -0.0040369374 -0.0048582528 -380.09751 0 Loop time of 0.661739 on 1 procs for 347 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 = -380.096517495 -380.097512658 -380.097512658 Force two-norm initial, final = 0.483059 8.06358e-06 Force max component initial, final = 0.385587 5.77552e-06 Final line search alpha, max atom move = 1 5.77552e-06 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57234 | 0.57234 | 0.57234 | 0.0 | 86.49 Neigh | 0.031726 | 0.031726 | 0.031726 | 0.0 | 4.79 Comm | 0.015178 | 0.015178 | 0.015178 | 0.0 | 2.29 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.06 Other | | 0.04201 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 1528641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528641 -379.96573 -379.96573 -15.063396 -422.73862 -107.41406 484.96249 -379.96573 0 1528700 -379.96725 -379.96725 1.5348502 6.9752684 -7.9470569 5.5763392 -379.96725 0 1528800 -379.96726 -379.96726 0.67599666 0.217303 -1.1913771 3.0020641 -379.96726 0 1528900 -379.96726 -379.96726 1.8677618 2.1774837 1.5110957 1.9147061 -379.96726 0 1529000 -379.96726 -379.96726 -0.048675045 0.13446152 -0.46091035 0.1804237 -379.96726 0 1529100 -379.96726 -379.96726 0.0066168565 0.030005247 0.0060843892 -0.016239067 -379.96726 0 1529200 -379.96726 -379.96726 -0.0076284611 -0.0071462799 -0.015311748 -0.00042735565 -379.96726 0 1529300 -379.96726 -379.96726 0.0003867437 0.00013326116 0.00017972809 0.00084724185 -379.96726 0 1529400 -379.96726 -379.96726 2.6571571e-09 -1.843573e-06 -1.7707778e-06 3.6223223e-06 -379.96726 0 1529500 -379.96726 -379.96726 -6.3706814e-08 -6.1819857e-08 -3.635643e-08 -9.2944156e-08 -379.96726 0 1529512 -379.96726 -379.96726 8.4022995e-09 5.7550265e-09 9.3508174e-09 1.0101054e-08 -379.96726 0 Loop time of 1.54919 on 1 procs for 871 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.96573188 -379.967261726 -379.967261726 Force two-norm initial, final = 0.584638 1.55552e-11 Force max component initial, final = 0.423641 8.82161e-12 Final line search alpha, max atom move = 1 8.82161e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3844 | 1.3844 | 1.3844 | 0.0 | 89.36 Neigh | 0.02767 | 0.02767 | 0.02767 | 0.0 | 1.79 Comm | 0.034394 | 0.034394 | 0.034394 | 0.0 | 2.22 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.00093889 | 0.00093889 | 0.00093889 | 0.0 | 0.06 Other | | 0.1016 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 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 : 1529512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529512 -379.82804 -379.82804 4.947748 -449.7901 -58.816591 523.44993 -379.82804 0 1529600 -379.83018 -379.83018 13.249777 10.067708 6.018896 23.662726 -379.83018 0 1529700 -379.83019 -379.83019 0.54753153 -0.019397755 0.13911327 1.5228791 -379.83019 0 1529800 -379.83019 -379.83019 -0.67728741 -0.71390734 -2.1763305 0.85837562 -379.83019 0 1529900 -379.83019 -379.83019 -0.0059397001 -0.0060593129 -0.0069193132 -0.0048404741 -379.83019 0 1530000 -379.83019 -379.83019 -1.97718e-06 1.4294223e-05 -2.0851354e-05 6.2559171e-07 -379.83019 0 1530100 -379.83019 -379.83019 -5.1249241e-08 -2.3178284e-07 1.2056322e-07 -4.2528103e-08 -379.83019 0 1530180 -379.83019 -379.83019 1.4203537e-08 3.9195895e-08 1.7609928e-08 -1.4195211e-08 -379.83019 0 Loop time of 1.25516 on 1 procs for 668 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 = -379.828044059 -379.830188634 -379.830188634 Force two-norm initial, final = 0.624761 4.11641e-11 Force max component initial, final = 0.457282 3.4255e-11 Final line search alpha, max atom move = 1 3.4255e-11 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0668 | 1.0668 | 1.0668 | 0.0 | 85.00 Neigh | 0.078019 | 0.078019 | 0.078019 | 0.0 | 6.22 Comm | 0.030283 | 0.030283 | 0.030283 | 0.0 | 2.41 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.06 Other | | 0.07909 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 Neighbor list builds = 108 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1530180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530180 -379.69133 -379.69133 71.497225 -358.63835 15.483565 557.64646 -379.69133 0 1530200 -379.6938 -379.6938 -26.515236 38.402335 -56.102553 -61.845491 -379.6938 0 1530300 -379.69403 -379.69403 -4.493819 -27.84987 -4.0721199 18.440533 -379.69403 0 1530400 -379.69405 -379.69405 6.9526415 6.4913996 7.3924545 6.9740704 -379.69405 0 1530500 -379.69405 -379.69405 -0.8852413 0.82109401 -1.0524686 -2.4243493 -379.69405 0 1530600 -379.69405 -379.69405 0.15917313 -0.087813149 0.0069879684 0.55834458 -379.69405 0 1530700 -379.69405 -379.69405 -0.007631202 -0.022385479 0.1441893 -0.14469742 -379.69405 0 1530800 -379.69405 -379.69405 -0.032999895 0.11151456 -0.07357031 -0.13694394 -379.69405 0 1530891 -379.69405 -379.69405 0.047018582 0.042081511 -0.018347271 0.11732151 -379.69405 0 Loop time of 1.39467 on 1 procs for 711 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.691329192 -379.694048013 -379.694048013 Force two-norm initial, final = 0.604594 0.00011416 Force max component initial, final = 0.487198 0.000102484 Final line search alpha, max atom move = 1 0.000102484 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1538 | 1.1538 | 1.1538 | 0.0 | 82.73 Neigh | 0.11841 | 0.11841 | 0.11841 | 0.0 | 8.49 Comm | 0.034667 | 0.034667 | 0.034667 | 0.0 | 2.49 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00078821 | 0.00078821 | 0.00078821 | 0.0 | 0.06 Other | | 0.08686 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 Neighbor list builds = 168 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1530891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530891 -379.56504 -379.56504 150.55257 -225.09602 89.743862 587.00986 -379.56504 0 1530900 -379.56727 -379.56727 -148.45108 85.295684 -420.0361 -110.61282 -379.56727 0 1531000 -379.56815 -379.56815 -11.612867 -9.988699 -34.709953 9.8600525 -379.56815 0 1531100 -379.56817 -379.56817 -0.33912268 -1.1846692 0.89125937 -0.72395822 -379.56817 0 1531200 -379.56817 -379.56817 -0.15012256 0.45990475 0.52049356 -1.430766 -379.56817 0 1531300 -379.56817 -379.56817 0.022057762 0.087305613 -0.02097826 -0.00015406796 -379.56817 0 1531400 -379.56817 -379.56817 0.0084581285 -0.027637026 0.060063529 -0.0070521168 -379.56817 0 1531500 -379.56817 -379.56817 0.00067773003 0.00020800806 0.00028098565 0.0015441964 -379.56817 0 1531600 -379.56817 -379.56817 -6.6499554e-05 -0.0058144617 0.0013791996 0.0042357634 -379.56817 0 1531700 -379.56817 -379.56817 -6.8287089e-07 -3.6737909e-07 -1.0311972e-06 -6.500364e-07 -379.56817 0 1531800 -379.56817 -379.56817 -5.6912168e-08 -6.6031048e-08 -9.189697e-08 -1.2808484e-08 -379.56817 0 1531900 -379.56817 -379.56817 -6.0123832e-11 -7.0534933e-09 -1.928559e-08 2.6158711e-08 -379.56817 0 1531910 -379.56817 -379.56817 -2.3881103e-08 -2.8275351e-08 -1.9432444e-08 -2.3935515e-08 -379.56817 0 Loop time of 1.79917 on 1 procs for 1019 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.565038315 -379.568167923 -379.568167923 Force two-norm initial, final = 0.58286 4.04162e-11 Force max component initial, final = 0.512942 2.47191e-11 Final line search alpha, max atom move = 1 2.47191e-11 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5878 | 1.5878 | 1.5878 | 0.0 | 88.25 Neigh | 0.05433 | 0.05433 | 0.05433 | 0.0 | 3.02 Comm | 0.040379 | 0.040379 | 0.040379 | 0.0 | 2.24 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.01 Modify | 0.001061 | 0.001061 | 0.001061 | 0.0 | 0.06 Other | | 0.1153 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 1531910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531910 -379.4579 -379.4579 213.642 -113.89112 150.88907 603.92804 -379.4579 0 1532000 -379.46111 -379.46111 -1.4413841 1.6204943 -5.7468902 -0.19775648 -379.46111 0 1532100 -379.46112 -379.46112 -5.8492424 -8.1218012 -3.9738726 -5.4520532 -379.46112 0 1532200 -379.46112 -379.46112 0.22252493 0.27460675 0.21500107 0.17796698 -379.46112 0 1532300 -379.46112 -379.46112 3.519877e-05 -0.00025205796 0.0019038265 -0.0015461722 -379.46112 0 1532400 -379.46112 -379.46112 -3.5178806e-05 -0.00022544229 9.3774224e-05 2.6131644e-05 -379.46112 0 1532500 -379.46112 -379.46112 -4.752171e-09 1.1850483e-07 -1.7037073e-08 -1.1572427e-07 -379.46112 0 1532599 -379.46112 -379.46112 2.351348e-09 2.9928976e-09 1.8846971e-09 2.1764494e-09 -379.46112 0 Loop time of 1.25157 on 1 procs for 689 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.457897751 -379.461116644 -379.461116644 Force two-norm initial, final = 0.578466 4.52421e-12 Force max component initial, final = 0.527875 2.61728e-12 Final line search alpha, max atom move = 1 2.61728e-12 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0866 | 1.0866 | 1.0866 | 0.0 | 86.82 Neigh | 0.055353 | 0.055353 | 0.055353 | 0.0 | 4.42 Comm | 0.029186 | 0.029186 | 0.029186 | 0.0 | 2.33 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.06 Other | | 0.07955 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 1532599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532599 -379.37521 -379.37521 209.03562 -135.78849 188.96832 573.92703 -379.37521 0 1532600 -379.37529 -379.37529 -185.27978 -302.70262 -158.28195 -94.85478 -379.37529 0 1532700 -379.37786 -379.37786 -0.25497862 -5.8911858 11.164752 -6.0385017 -379.37786 0 1532800 -379.37787 -379.37787 -0.33544198 0.6497078 -0.40254559 -1.2534882 -379.37787 0 1532900 -379.37787 -379.37787 0.14971681 0.29814159 0.13613039 0.014878452 -379.37787 0 1533000 -379.37787 -379.37787 -0.0015302394 0.0021351083 -0.00085793209 -0.0058678944 -379.37787 0 1533100 -379.37787 -379.37787 5.1794873e-06 7.5255549e-06 8.8059731e-06 -7.9306601e-07 -379.37787 0 1533200 -379.37787 -379.37787 2.4330734e-08 9.4542459e-08 -2.2122248e-08 5.7199072e-10 -379.37787 0 1533240 -379.37787 -379.37787 2.3542614e-09 4.5518885e-09 -3.000699e-09 5.5115948e-09 -379.37787 0 Loop time of 1.16709 on 1 procs for 641 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.375210563 -379.377866358 -379.377866358 Force two-norm initial, final = 0.559482 1.2958e-11 Force max component initial, final = 0.501839 4.81925e-12 Final line search alpha, max atom move = 1 4.81925e-12 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0235 | 1.0235 | 1.0235 | 0.0 | 87.70 Neigh | 0.039575 | 0.039575 | 0.039575 | 0.0 | 3.39 Comm | 0.026732 | 0.026732 | 0.026732 | 0.0 | 2.29 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.01 Modify | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.06 Other | | 0.07645 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 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 : 1533240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533240 -379.31606 -379.31606 121.31636 -302.3668 194.06751 472.24838 -379.31606 0 1533300 -379.31758 -379.31758 7.9996563 57.317384 -31.1972 -2.1212153 -379.31758 0 1533400 -379.31763 -379.31763 0.40017013 -0.30124852 0.56942966 0.93232925 -379.31763 0 1533500 -379.31763 -379.31763 0.73674332 -0.63824532 1.3051771 1.5432982 -379.31763 0 1533600 -379.31763 -379.31763 1.2775795 1.3795368 0.75841325 1.6947885 -379.31763 0 1533700 -379.31763 -379.31763 0.0026202064 0.0036338103 0.0027997847 0.001427024 -379.31763 0 1533800 -379.31763 -379.31763 0.00032247853 -0.00016544232 0.00094370283 0.00018917509 -379.31763 0 1533900 -379.31763 -379.31763 0.00010851045 7.8644483e-05 0.00013624662 0.00011064026 -379.31763 0 1533986 -379.31763 -379.31763 -2.8952668e-06 -3.607594e-06 -2.1631049e-06 -2.9151016e-06 -379.31763 0 Loop time of 1.3217 on 1 procs for 746 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.316055391 -379.317627317 -379.317627317 Force two-norm initial, final = 0.527627 4.48965e-09 Force max component initial, final = 0.413089 3.15732e-09 Final line search alpha, max atom move = 1 3.15732e-09 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1493 | 1.1493 | 1.1493 | 0.0 | 86.96 Neigh | 0.056312 | 0.056312 | 0.056312 | 0.0 | 4.26 Comm | 0.030833 | 0.030833 | 0.030833 | 0.0 | 2.33 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 0.06 Other | | 0.08432 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 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 : 1533986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533986 -379.27844 -379.27844 85.803553 -270.83779 154.86997 373.37848 -379.27844 0 1534000 -379.27902 -379.27902 66.925926 -28.040153 138.29775 90.520174 -379.27902 0 1534100 -379.27928 -379.27928 -2.2376161 -5.0902872 -8.4629186 6.8403575 -379.27928 0 1534200 -379.27929 -379.27929 3.7784311 5.519996 4.4051769 1.4101204 -379.27929 0 1534300 -379.27929 -379.27929 -0.58552925 -0.47703684 -1.518388 0.2388371 -379.27929 0 1534400 -379.27929 -379.27929 0.041965326 0.040956027 0.047152665 0.037787285 -379.27929 0 1534500 -379.27929 -379.27929 0.00091184018 0.0030798504 -0.00011741952 -0.00022691032 -379.27929 0 1534600 -379.27929 -379.27929 -4.1337764e-06 3.3881629e-05 -1.6680964e-05 -2.9601994e-05 -379.27929 0 1534700 -379.27929 -379.27929 1.4059653e-07 3.9790308e-08 2.8744035e-07 9.4558924e-08 -379.27929 0 1534800 -379.27929 -379.27929 5.2868325e-08 -1.777261e-08 8.3436633e-08 9.2940952e-08 -379.27929 0 1534900 -379.27929 -379.27929 -2.7786257e-08 -4.6310779e-08 -8.235025e-08 4.5302259e-08 -379.27929 0 1534936 -379.27929 -379.27929 1.4144956e-08 2.2196573e-08 1.5032359e-08 5.2059364e-09 -379.27929 0 Loop time of 1.65682 on 1 procs for 950 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.278443981 -379.279290042 -379.279290042 Force two-norm initial, final = 0.429921 2.79563e-11 Force max component initial, final = 0.326698 1.94297e-11 Final line search alpha, max atom move = 1 1.94297e-11 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4558 | 1.4558 | 1.4558 | 0.0 | 87.87 Neigh | 0.05341 | 0.05341 | 0.05341 | 0.0 | 3.22 Comm | 0.03917 | 0.03917 | 0.03917 | 0.0 | 2.36 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.00095177 | 0.00095177 | 0.00095177 | 0.0 | 0.06 Other | | 0.1073 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35818 ave 35818 max 35818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35818 Ave neighs/atom = 308.776 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 : 1534936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534936 -379.26422 -379.26422 78.232966 -82.705509 66.645385 250.75902 -379.26422 0 1535000 -379.26451 -379.26451 0.15142422 2.4389149 11.236859 -13.221501 -379.26451 0 1535100 -379.26453 -379.26453 -4.6600074 -3.0423896 -9.046046 -1.8915867 -379.26453 0 1535200 -379.26453 -379.26453 5.2998448 2.3269454 5.3706236 8.2019655 -379.26453 0 1535300 -379.26453 -379.26453 2.4267204 2.384224 2.7989654 2.0969718 -379.26453 0 1535400 -379.26454 -379.26454 -0.2375033 -0.27045411 -0.14511474 -0.29694106 -379.26454 0 1535500 -379.26454 -379.26454 0.0046258218 0.003342272 0.0045633685 0.0059718251 -379.26454 0 1535600 -379.26454 -379.26454 -0.00014086777 0.00069114615 -5.4662185e-05 -0.0010590873 -379.26454 0 1535664 -379.26454 -379.26454 -0.0001381987 -0.00012539707 -0.00027283265 -1.6366367e-05 -379.26454 0 Loop time of 1.30672 on 1 procs for 728 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.264223267 -379.264535246 -379.264535246 Force two-norm initial, final = 0.240479 2.63609e-07 Force max component initial, final = 0.219457 2.38804e-07 Final line search alpha, max atom move = 1 2.38804e-07 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1574 | 1.1574 | 1.1574 | 0.0 | 88.57 Neigh | 0.03278 | 0.03278 | 0.03278 | 0.0 | 2.51 Comm | 0.029553 | 0.029553 | 0.029553 | 0.0 | 2.26 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.06 Other | | 0.08606 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 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 : 1535664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535664 -379.27414 -379.27414 48.513233 119.80881 -45.449433 71.18032 -379.27414 0 1535700 -379.27418 -379.27418 2.9275354 -6.4397016 7.3582855 7.8640222 -379.27418 0 1535800 -379.27419 -379.27419 -4.5858504 -9.5428867 -0.51675166 -3.6979129 -379.27419 0 1535900 -379.27419 -379.27419 -2.0942308 -3.4012288 -1.4265543 -1.4549093 -379.27419 0 1536000 -379.27419 -379.27419 -0.43549872 0.027807807 -0.57052953 -0.76377442 -379.27419 0 1536100 -379.27419 -379.27419 -0.6047107 -0.14090034 -0.13479005 -1.5384417 -379.27419 0 1536200 -379.27419 -379.27419 -0.13515231 -0.20678246 -0.20025819 0.0015837311 -379.27419 0 1536253 -379.27419 -379.27419 -0.11119534 -0.063500035 -0.10961227 -0.16047371 -379.27419 0 Loop time of 1.04913 on 1 procs for 589 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.274135601 -379.274194772 -379.274194772 Force two-norm initial, final = 0.129375 0.000213865 Force max component initial, final = 0.104869 0.000140464 Final line search alpha, max atom move = 1 0.000140464 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93547 | 0.93547 | 0.93547 | 0.0 | 89.17 Neigh | 0.019638 | 0.019638 | 0.019638 | 0.0 | 1.87 Comm | 0.023365 | 0.023365 | 0.023365 | 0.0 | 2.23 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.06 Other | | 0.06987 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35826 ave 35826 max 35826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35826 Ave neighs/atom = 308.845 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 : 1536253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536253 -379.30671 -379.30671 -7.2074105 264.53192 -133.98436 -152.16979 -379.30671 0 1536300 -379.30702 -379.30702 1.9038305 -12.036223 9.0722718 8.6754425 -379.30702 0 1536400 -379.30704 -379.30704 2.5703925 3.8088837 0.0064908915 3.895803 -379.30704 0 1536500 -379.30705 -379.30705 1.8419218 2.8440558 -2.1181413 4.799851 -379.30705 0 1536600 -379.30705 -379.30705 -0.11988514 -0.017313555 -0.069937631 -0.27240422 -379.30705 0 1536700 -379.30705 -379.30705 0.004227909 0.023444843 0.078315006 -0.089076122 -379.30705 0 1536768 -379.30705 -379.30705 -0.0069174534 -0.03606284 0.0049956537 0.010314826 -379.30705 0 Loop time of 0.910399 on 1 procs for 515 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.306707889 -379.307049346 -379.307049346 Force two-norm initial, final = 0.295093 3.32756e-05 Force max component initial, final = 0.231555 3.15587e-05 Final line search alpha, max atom move = 1 3.15587e-05 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80634 | 0.80634 | 0.80634 | 0.0 | 88.57 Neigh | 0.022537 | 0.022537 | 0.022537 | 0.0 | 2.48 Comm | 0.020684 | 0.020684 | 0.020684 | 0.0 | 2.27 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.06 Other | | 0.06014 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 308.983 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 : 1536768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536768 -379.36076 -379.36076 -97.347976 273.2489 -167.58864 -397.70418 -379.36076 0 1536800 -379.36191 -379.36191 47.254943 63.021418 20.412447 58.330963 -379.36191 0 1536900 -379.36209 -379.36209 -8.5481638 4.336188 -8.7625116 -21.218168 -379.36209 0 1537000 -379.3621 -379.3621 -0.023441331 -0.25779276 -1.1789262 1.366395 -379.3621 0 1537100 -379.3621 -379.3621 -0.35424163 0.010769326 -0.0049240866 -1.0685701 -379.3621 0 1537200 -379.3621 -379.3621 -0.18169991 -0.31568191 -0.063421011 -0.1659968 -379.3621 0 1537300 -379.3621 -379.3621 -0.051187589 -0.048685565 -0.026966374 -0.077910827 -379.3621 0 1537400 -379.3621 -379.3621 -0.0049818728 -0.0067054925 0.0031692199 -0.011409346 -379.3621 0 1537418 -379.3621 -379.3621 -0.0017667788 -0.0038670583 0.0030059789 -0.0044392569 -379.3621 0 Loop time of 1.14409 on 1 procs for 650 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.360762204 -379.362102488 -379.362102488 Force two-norm initial, final = 0.455227 6.46158e-06 Force max component initial, final = 0.348094 3.88577e-06 Final line search alpha, max atom move = 1 3.88577e-06 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98596 | 0.98596 | 0.98596 | 0.0 | 86.18 Neigh | 0.057117 | 0.057117 | 0.057117 | 0.0 | 4.99 Comm | 0.027121 | 0.027121 | 0.027121 | 0.0 | 2.37 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.0006628 | 0.0006628 | 0.0006628 | 0.0 | 0.06 Other | | 0.07306 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 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 : 1537418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537418 -379.43928 -379.43928 -250.0518 73.826746 -163.58172 -660.40042 -379.43928 0 1537500 -379.44248 -379.44248 -5.0438213 3.110074 28.396738 -46.638276 -379.44248 0 1537600 -379.44261 -379.44261 2.5223754 0.0065440577 0.33086667 7.2297156 -379.44261 0 1537700 -379.44261 -379.44261 2.593451 3.1220827 3.019712 1.6385583 -379.44261 0 1537800 -379.44262 -379.44262 -0.095549891 -0.087477246 0.1035019 -0.30267433 -379.44262 0 1537900 -379.44262 -379.44262 -0.042748064 -0.070258651 -0.047615188 -0.010370353 -379.44262 0 1538000 -379.44262 -379.44262 -0.00011968231 -0.00030432156 -0.00027656004 0.00022183465 -379.44262 0 1538100 -379.44262 -379.44262 -4.586072e-05 4.3387568e-05 -0.00024420869 6.3238961e-05 -379.44262 0 1538200 -379.44262 -379.44262 3.4524729e-07 3.7009011e-07 4.2095355e-07 2.4469821e-07 -379.44262 0 1538300 -379.44262 -379.44262 -6.04072e-09 -8.0906221e-09 -2.5418928e-09 -7.4896453e-09 -379.44262 0 1538341 -379.44262 -379.44262 -6.9124039e-09 5.5748936e-09 -4.2417525e-09 -2.2070353e-08 -379.44262 0 Loop time of 1.73184 on 1 procs for 923 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.439282733 -379.442615186 -379.442615186 Force two-norm initial, final = 0.615048 2.10595e-11 Force max component initial, final = 0.577874 1.93127e-11 Final line search alpha, max atom move = 1 1.93127e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4139 | 1.4139 | 1.4139 | 0.0 | 81.64 Neigh | 0.16608 | 0.16608 | 0.16608 | 0.0 | 9.59 Comm | 0.044589 | 0.044589 | 0.044589 | 0.0 | 2.57 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.00099182 | 0.00099182 | 0.00099182 | 0.0 | 0.06 Other | | 0.1061 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 236 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1538341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538341 -379.54773 -379.54773 -314.86152 -2.8556062 -133.7713 -807.95766 -379.54773 0 1538400 -379.55222 -379.55222 -62.348937 -128.46415 5.3675717 -63.950233 -379.55222 0 1538500 -379.55244 -379.55244 -1.8133757 -2.3934396 -0.99778898 -2.0488985 -379.55244 0 1538600 -379.55244 -379.55244 -0.028750582 0.093705258 0.018356202 -0.19831321 -379.55244 0 1538700 -379.55244 -379.55244 -0.066971659 -0.050281078 -0.078360822 -0.072273075 -379.55244 0 1538800 -379.55244 -379.55244 -8.44781e-06 1.4819412e-05 -0.000168046 0.00012788315 -379.55244 0 1538900 -379.55244 -379.55244 -5.7614347e-09 -4.2033923e-08 -2.4759072e-08 4.950869e-08 -379.55244 0 1538994 -379.55244 -379.55244 -1.9863387e-09 -1.064409e-09 -1.7455931e-09 -3.149014e-09 -379.55244 0 Loop time of 1.19715 on 1 procs for 653 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.54773451 -379.552439955 -379.552439955 Force two-norm initial, final = 0.738435 5.67382e-12 Force max component initial, final = 0.706663 2.75426e-12 Final line search alpha, max atom move = 1 2.75426e-12 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0325 | 1.0325 | 1.0325 | 0.0 | 86.25 Neigh | 0.05619 | 0.05619 | 0.05619 | 0.0 | 4.69 Comm | 0.0286 | 0.0286 | 0.0286 | 0.0 | 2.39 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.01 Modify | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.06 Other | | 0.07895 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1538994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538994 -379.68303 -379.68303 -249.99953 130.62286 -80.461634 -800.15981 -379.68303 0 1539000 -379.68586 -379.68586 205.90551 111.1577 274.50123 232.05761 -379.68586 0 1539100 -379.68743 -379.68743 2.5502454 1.4185723 3.0665746 3.1655893 -379.68743 0 1539200 -379.68744 -379.68744 1.2670558 0.54377574 1.4908149 1.7665768 -379.68744 0 1539300 -379.68744 -379.68744 0.022843299 0.82430138 -0.44705361 -0.30871787 -379.68744 0 1539400 -379.68745 -379.68745 0.0086661737 0.13191619 -0.034273073 -0.071644596 -379.68745 0 1539500 -379.68745 -379.68745 0.0027145793 0.014510299 0.0011176954 -0.007484257 -379.68745 0 1539600 -379.68745 -379.68745 0.00031834092 0.00036886876 0.00051863674 6.7517257e-05 -379.68745 0 1539658 -379.68745 -379.68745 1.090839e-05 4.2808436e-05 -4.5967542e-05 3.5884275e-05 -379.68745 0 Loop time of 1.14197 on 1 procs for 664 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.683031636 -379.687445297 -379.687445297 Force two-norm initial, final = 0.737564 6.45074e-08 Force max component initial, final = 0.699485 4.01714e-08 Final line search alpha, max atom move = 1 4.01714e-08 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98034 | 0.98034 | 0.98034 | 0.0 | 85.85 Neigh | 0.061145 | 0.061145 | 0.061145 | 0.0 | 5.35 Comm | 0.02728 | 0.02728 | 0.02728 | 0.0 | 2.39 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.06 Other | | 0.07233 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 Neighbor list builds = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1539658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539658 -379.83367 -379.83367 -128.56906 328.16466 -9.9235144 -703.94834 -379.83367 0 1539700 -379.83689 -379.83689 37.46737 96.171391 -42.799845 59.030564 -379.83689 0 1539800 -379.83704 -379.83704 0.8767627 1.1764922 1.232578 0.22121793 -379.83704 0 1539900 -379.83704 -379.83704 0.19944102 0.55702592 0.075284354 -0.033987221 -379.83704 0 1540000 -379.83704 -379.83704 0.010615731 0.015408417 -0.00030663095 0.016745406 -379.83704 0 1540100 -379.83704 -379.83704 -0.00047265188 0.00012617918 0.00042272999 -0.0019668648 -379.83704 0 1540188 -379.83704 -379.83704 -0.0014759453 -0.0037598803 -0.0020458157 0.0013778601 -379.83704 0 Loop time of 0.917899 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 = -379.833666104 -379.837043038 -379.837043038 Force two-norm initial, final = 0.703042 3.99468e-06 Force max component initial, final = 0.615145 3.28398e-06 Final line search alpha, max atom move = 1 3.28398e-06 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79156 | 0.79156 | 0.79156 | 0.0 | 86.24 Neigh | 0.044004 | 0.044004 | 0.044004 | 0.0 | 4.79 Comm | 0.022602 | 0.022602 | 0.022602 | 0.0 | 2.46 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 0.06 Other | | 0.0591 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 1540188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540188 -379.98648 -379.98648 -14.454678 479.16783 64.092614 -586.62448 -379.98648 0 1540200 -379.98829 -379.98829 7.7874107 -251.61195 17.97766 256.99652 -379.98829 0 1540300 -379.98881 -379.98881 5.8631856 17.260554 -10.42 10.749003 -379.98881 0 1540400 -379.98881 -379.98881 0.073520609 0.14297656 -0.055995243 0.13358051 -379.98881 0 1540500 -379.98881 -379.98881 0.014731535 -0.027604092 0.13266279 -0.060864096 -379.98881 0 1540560 -379.98881 -379.98881 0.05656135 -0.0074941941 0.05225147 0.12492677 -379.98881 0 Loop time of 0.692848 on 1 procs for 372 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.986477716 -379.988811274 -379.988811274 Force two-norm initial, final = 0.683416 0.000147824 Force max component initial, final = 0.512516 0.000109174 Final line search alpha, max atom move = 1 0.000109174 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58203 | 0.58203 | 0.58203 | 0.0 | 84.00 Neigh | 0.048171 | 0.048171 | 0.048171 | 0.0 | 6.95 Comm | 0.017647 | 0.017647 | 0.017647 | 0.0 | 2.55 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.06 Other | | 0.0445 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 Neighbor list builds = 69 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1540560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540560 -380.13089 -380.13089 27.302305 479.07899 113.48335 -510.65542 -380.13089 0 1540600 -380.13239 -380.13239 6.2027691 8.978893 33.215819 -23.586405 -380.13239 0 1540700 -380.13247 -380.13247 6.6747721 5.7903422 7.1141101 7.119864 -380.13247 0 1540800 -380.13248 -380.13248 -0.60384798 -1.161168 -1.4457718 0.7953959 -380.13248 0 1540900 -380.13248 -380.13248 -1.1002354 -0.49341097 -0.66316118 -2.144134 -380.13248 0 1541000 -380.13248 -380.13248 0.12261097 0.0970207 0.076173432 0.19463877 -380.13248 0 1541100 -380.13248 -380.13248 0.0058307438 0.010633581 -0.01079841 0.017657061 -380.13248 0 1541200 -380.13248 -380.13248 0.00022971022 7.3026108e-05 -0.00010459206 0.00072069662 -380.13248 0 1541300 -380.13248 -380.13248 0.0001331318 9.8043342e-05 0.00016798024 0.00013337182 -380.13248 0 1541400 -380.13248 -380.13248 8.0333274e-08 8.3889238e-08 8.8314735e-08 6.8795849e-08 -380.13248 0 1541500 -380.13248 -380.13248 -8.490022e-10 -9.6832491e-09 8.2396804e-09 -1.1034379e-09 -380.13248 0 1541506 -380.13248 -380.13248 6.6304808e-09 9.9629482e-09 2.0236077e-09 7.9048865e-09 -380.13248 0 Loop time of 1.69103 on 1 procs for 946 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.130890433 -380.132475712 -380.132475712 Force two-norm initial, final = 0.634202 1.17433e-11 Force max component initial, final = 0.446114 8.70074e-12 Final line search alpha, max atom move = 1 8.70074e-12 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4445 | 1.4445 | 1.4445 | 0.0 | 85.42 Neigh | 0.094129 | 0.094129 | 0.094129 | 0.0 | 5.57 Comm | 0.041277 | 0.041277 | 0.041277 | 0.0 | 2.44 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.00099301 | 0.00099301 | 0.00099301 | 0.0 | 0.06 Other | | 0.1099 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 Neighbor list builds = 133 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 : 1541506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541506 -380.26097 -380.26097 -14.474191 327.19158 138.24895 -508.8631 -380.26097 0 1541600 -380.26214 -380.26214 -1.5527318 -1.951621 -0.72929154 -1.9772829 -380.26214 0 1541700 -380.26215 -380.26215 -0.86568065 -3.0603339 0.60594556 -0.14265364 -380.26215 0 1541800 -380.26215 -380.26215 -0.032458468 -0.02309956 -0.032129518 -0.042146328 -380.26215 0 1541900 -380.26215 -380.26215 0.018940154 0.017069081 0.02014379 0.019607592 -380.26215 0 1542000 -380.26215 -380.26215 -3.4260161e-05 -0.00020881131 -0.00044953693 0.00055556775 -380.26215 0 1542047 -380.26215 -380.26215 1.3605159e-05 5.2490083e-05 -9.6000863e-06 -2.074518e-06 -380.26215 0 Loop time of 0.950298 on 1 procs for 541 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 = -380.260969527 -380.262148547 -380.262148547 Force two-norm initial, final = 0.553235 4.96829e-08 Force max component initial, final = 0.444542 4.58427e-08 Final line search alpha, max atom move = 1 4.58427e-08 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82249 | 0.82249 | 0.82249 | 0.0 | 86.55 Neigh | 0.041685 | 0.041685 | 0.041685 | 0.0 | 4.39 Comm | 0.023055 | 0.023055 | 0.023055 | 0.0 | 2.43 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.06 Other | | 0.06235 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1542047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542047 -380.37346 -380.37346 -55.176039 176.77493 185.45645 -527.75949 -380.37346 0 1542100 -380.37439 -380.37439 27.926403 41.596393 30.193801 11.989015 -380.37439 0 1542200 -380.37446 -380.37446 -2.053158 24.025774 0.43669152 -30.621939 -380.37446 0 1542300 -380.37447 -380.37447 0.26124064 0.49355577 0.44907043 -0.15890429 -380.37447 0 1542400 -380.37447 -380.37447 -0.0063880024 -0.016375158 0.011833611 -0.014622461 -380.37447 0 1542500 -380.37447 -380.37447 6.7685843e-05 0.00010105422 5.1730683e-05 5.0272627e-05 -380.37447 0 1542600 -380.37447 -380.37447 5.0029818e-08 5.1726289e-07 2.7352376e-08 -3.9452581e-07 -380.37447 0 1542700 -380.37447 -380.37447 1.3531568e-09 3.3972733e-09 -3.1452209e-09 3.8074181e-09 -380.37447 0 1542750 -380.37447 -380.37447 -1.2956076e-09 -1.5895044e-09 -1.0390428e-10 -2.1934142e-09 -380.37447 0 Loop time of 1.33586 on 1 procs for 703 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.373462906 -380.374467461 -380.374467461 Force two-norm initial, final = 0.520714 3.51063e-12 Force max component initial, final = 0.461035 1.91658e-12 Final line search alpha, max atom move = 1 1.91658e-12 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0754 | 1.0754 | 1.0754 | 0.0 | 80.50 Neigh | 0.1416 | 0.1416 | 0.1416 | 0.0 | 10.60 Comm | 0.035228 | 0.035228 | 0.035228 | 0.0 | 2.64 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.06 Other | | 0.08275 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 Neighbor list builds = 191 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1542750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542750 -380.46566 -380.46566 -73.923438 34.691746 246.19145 -502.65351 -380.46566 0 1542800 -380.46649 -380.46649 -3.1640993 -17.375069 45.960358 -38.077587 -380.46649 0 1542900 -380.46652 -380.46652 -1.7902895 0.022278739 -5.2056439 -0.18750333 -380.46652 0 1543000 -380.46652 -380.46652 -0.027428861 0.034696659 -0.15870306 0.041719819 -380.46652 0 1543100 -380.46652 -380.46652 -0.003311254 -0.013187303 -0.00086957407 0.0041231149 -380.46652 0 1543200 -380.46652 -380.46652 5.3244093e-07 2.6506318e-06 2.7850061e-06 -3.838315e-06 -380.46652 0 1543297 -380.46652 -380.46652 -5.6558351e-08 -1.923745e-08 -9.3995356e-08 -5.6442246e-08 -380.46652 0 Loop time of 0.985196 on 1 procs for 547 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.465656191 -380.466522295 -380.466522295 Force two-norm initial, final = 0.496381 9.9492e-11 Force max component initial, final = 0.439078 8.20866e-11 Final line search alpha, max atom move = 1 8.20866e-11 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85104 | 0.85104 | 0.85104 | 0.0 | 86.38 Neigh | 0.044236 | 0.044236 | 0.044236 | 0.0 | 4.49 Comm | 0.023658 | 0.023658 | 0.023658 | 0.0 | 2.40 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.06 Other | | 0.06554 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35982 ave 35982 max 35982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35982 Ave neighs/atom = 310.19 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1543297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543297 -380.53495 -380.53495 -77.075882 -104.24487 301.01735 -428.00012 -380.53495 0 1543300 -380.53504 -380.53504 7.6699351 86.717685 -83.874686 20.166806 -380.53504 0 1543400 -380.53561 -380.53561 1.4393813 4.457817 3.8557154 -3.9953885 -380.53561 0 1543500 -380.53562 -380.53562 0.52369324 0.62882833 0.3500605 0.59219088 -380.53562 0 1543600 -380.53562 -380.53562 0.21845927 0.2713498 0.25630776 0.12772026 -380.53562 0 1543700 -380.53562 -380.53562 1.0069617 0.54061299 1.7708855 0.70938651 -380.53562 0 1543800 -380.53562 -380.53562 0.012344065 -0.0050142922 0.027629408 0.014417079 -380.53562 0 1543900 -380.53562 -380.53562 -0.00014045127 -9.6130651e-05 -0.0001848508 -0.00014037237 -380.53562 0 1544000 -380.53562 -380.53562 -2.8475595e-07 -1.999256e-06 2.4090163e-06 -1.2640282e-06 -380.53562 0 1544100 -380.53562 -380.53562 -2.95632e-09 -6.5534833e-09 -2.9113233e-08 2.6797756e-08 -380.53562 0 1544172 -380.53562 -380.53562 2.9095638e-09 4.9930418e-09 1.9029582e-09 1.8326913e-09 -380.53562 0 Loop time of 1.53094 on 1 procs for 875 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.534953211 -380.53561629 -380.53561629 Force two-norm initial, final = 0.471026 7.9205e-12 Force max component initial, final = 0.37384 4.36111e-12 Final line search alpha, max atom move = 1 4.36111e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3401 | 1.3401 | 1.3401 | 0.0 | 87.53 Neigh | 0.051446 | 0.051446 | 0.051446 | 0.0 | 3.36 Comm | 0.036047 | 0.036047 | 0.036047 | 0.0 | 2.35 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00095797 | 0.00095797 | 0.00095797 | 0.0 | 0.06 Other | | 0.1022 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36018 ave 36018 max 36018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36018 Ave neighs/atom = 310.5 Neighbor list builds = 76 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 : 1544172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544172 -380.57961 -380.57961 -81.010015 -248.67958 324.32348 -318.67395 -380.57961 0 1544200 -380.58 -380.58 -2.5623404 1.7094849 -0.40084776 -8.9956584 -380.58 0 1544300 -380.58004 -380.58004 -0.33917103 0.42034723 -0.83948186 -0.59837844 -380.58004 0 1544400 -380.58004 -380.58004 -0.050784187 0.016507339 -0.20025157 0.031391667 -380.58004 0 1544500 -380.58004 -380.58004 0.00071507432 0.0031678064 0.0029494706 -0.003972054 -380.58004 0 1544584 -380.58004 -380.58004 0.00019661249 -0.0001117239 0.00047896921 0.00022259215 -380.58004 0 Loop time of 0.738652 on 1 procs for 412 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.579606334 -380.580037549 -380.580037549 Force two-norm initial, final = 0.45595 5.23393e-07 Force max component initial, final = 0.283262 4.18186e-07 Final line search alpha, max atom move = 1 4.18186e-07 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63288 | 0.63288 | 0.63288 | 0.0 | 85.68 Neigh | 0.03908 | 0.03908 | 0.03908 | 0.0 | 5.29 Comm | 0.017792 | 0.017792 | 0.017792 | 0.0 | 2.41 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.06 Other | | 0.04835 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 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 : 1544584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544584 -380.59951 -380.59951 -107.96538 -404.37986 285.96866 -205.48492 -380.59951 0 1544600 -380.59974 -380.59974 37.003227 -8.491636 63.307363 56.193954 -380.59974 0 1544700 -380.59978 -380.59978 -6.1785574 -20.290824 -0.52389951 2.2790513 -380.59978 0 1544800 -380.59979 -380.59979 0.23242449 0.046450472 0.017596635 0.63322636 -380.59979 0 1544900 -380.59979 -380.59979 0.17067874 0.057049012 0.14688662 0.3081006 -380.59979 0 1544920 -380.59979 -380.59979 0.10730527 0.057116095 0.032023605 0.23277612 -380.59979 0 Loop time of 0.608346 on 1 procs for 336 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.599513189 -380.599787017 -380.599787017 Force two-norm initial, final = 0.4704 0.000221865 Force max component initial, final = 0.353158 0.000203292 Final line search alpha, max atom move = 1 0.000203292 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52545 | 0.52545 | 0.52545 | 0.0 | 86.37 Neigh | 0.027884 | 0.027884 | 0.027884 | 0.0 | 4.58 Comm | 0.014616 | 0.014616 | 0.014616 | 0.0 | 2.40 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.06 Other | | 0.03996 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36046 ave 36046 max 36046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36046 Ave neighs/atom = 310.741 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1544920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544920 -380.59593 -380.59593 -117.95395 -493.84117 229.42999 -89.450672 -380.59593 0 1545000 -380.5961 -380.5961 1.4431513 7.2543573 2.490039 -5.4149424 -380.5961 0 1545100 -380.5961 -380.5961 -2.8047666 -3.0958447 -2.5612747 -2.7571805 -380.5961 0 1545200 -380.5961 -380.5961 -0.40195664 0.34144877 -0.290045 -1.2572737 -380.5961 0 1545300 -380.5961 -380.5961 -0.89601719 -1.8102547 -1.2664227 0.38862582 -380.5961 0 1545400 -380.5961 -380.5961 -0.065332286 -0.092129238 -0.0011160187 -0.1027516 -380.5961 0 1545500 -380.5961 -380.5961 -2.2241919e-05 0.0001711995 7.479684e-05 -0.0003127221 -380.5961 0 1545600 -380.5961 -380.5961 7.2680993e-05 0.0001086225 5.3551642e-05 5.5868832e-05 -380.5961 0 1545700 -380.5961 -380.5961 -1.6934167e-08 -3.0793168e-08 -2.6166334e-08 6.1570011e-09 -380.5961 0 1545717 -380.5961 -380.5961 3.1042869e-09 8.3279477e-09 -3.3920156e-08 3.4905069e-08 -380.5961 0 Loop time of 1.32016 on 1 procs for 797 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.595925415 -380.596101361 -380.596101361 Force two-norm initial, final = 0.483177 4.34259e-11 Force max component initial, final = 0.43125 3.04788e-11 Final line search alpha, max atom move = 1 3.04788e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1856 | 1.1856 | 1.1856 | 0.0 | 89.81 Neigh | 0.014829 | 0.014829 | 0.014829 | 0.0 | 1.12 Comm | 0.029803 | 0.029803 | 0.029803 | 0.0 | 2.26 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.06 Other | | 0.0889 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36062 ave 36062 max 36062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36062 Ave neighs/atom = 310.879 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 : 1545717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545717 -380.56977 -380.56977 -63.324272 -456.90097 216.50132 50.426836 -380.56977 0 1545800 -380.56988 -380.56988 3.4071258 4.2838845 5.4846795 0.45281336 -380.56988 0 1545900 -380.56988 -380.56988 -0.35053219 -0.31343378 0.43572135 -1.1738841 -380.56988 0 1546000 -380.56988 -380.56988 -0.049185483 -0.1136343 -0.069079247 0.035157095 -380.56988 0 1546100 -380.56988 -380.56988 -0.0080404427 -0.0028244268 -0.074347294 0.053050393 -380.56988 0 1546200 -380.56988 -380.56988 -2.8850958e-05 7.2929085e-05 0.00017527665 -0.00033475861 -380.56988 0 1546300 -380.56988 -380.56988 -3.8233463e-06 -5.4783995e-06 -2.806024e-06 -3.1856152e-06 -380.56988 0 1546400 -380.56988 -380.56988 -8.3944572e-10 -3.5128414e-09 -7.2721386e-10 1.7217181e-09 -380.56988 0 1546463 -380.56988 -380.56988 -4.6523813e-09 -8.762243e-09 -3.4669888e-09 -1.727912e-09 -380.56988 0 Loop time of 1.28603 on 1 procs for 746 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.569773691 -380.569884719 -380.569884719 Force two-norm initial, final = 0.444169 8.64239e-12 Force max component initial, final = 0.398957 7.65308e-12 Final line search alpha, max atom move = 1 7.65308e-12 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1514 | 1.1514 | 1.1514 | 0.0 | 89.53 Neigh | 0.017365 | 0.017365 | 0.017365 | 0.0 | 1.35 Comm | 0.029063 | 0.029063 | 0.029063 | 0.0 | 2.26 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.01 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.06 Other | | 0.08723 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36046 ave 36046 max 36046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36046 Ave neighs/atom = 310.741 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 : 1546463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546463 -380.62327 -380.62327 -229.34292 -150.93839 -117.54674 -419.54365 -380.62327 0 1546500 -380.6237 -380.6237 -14.027791 28.520738 -35.068665 -35.535447 -380.6237 0 1546600 -380.62375 -380.62375 -6.4306691 5.9749858 -6.3094148 -18.957578 -380.62375 0 1546700 -380.62375 -380.62375 2.0382399 -0.36337297 1.2251135 5.2529793 -380.62375 0 1546800 -380.62375 -380.62375 -0.57700379 0.33336699 -0.08579259 -1.9785858 -380.62375 0 1546900 -380.62375 -380.62375 -0.24403145 -0.20348563 -0.44381128 -0.084797452 -380.62375 0 1547000 -380.62375 -380.62375 -0.0017971954 0.00013475134 -0.009871709 0.0043453715 -380.62375 0 1547100 -380.62375 -380.62375 -3.9325329e-06 -5.8102159e-06 9.5016538e-06 -1.5489037e-05 -380.62375 0 1547200 -380.62375 -380.62375 1.4158505e-10 6.1415265e-09 1.1727313e-08 -1.7444084e-08 -380.62375 0 1547300 -380.62375 -380.62375 -2.6321275e-09 -1.3119028e-09 -6.5540446e-09 -3.043523e-11 -380.62375 0 1547338 -380.62375 -380.62375 1.036668e-08 9.2258992e-09 1.9741239e-08 2.1329008e-09 -380.62375 0 Loop time of 1.57868 on 1 procs for 875 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.62326672 -380.623753246 -380.623753246 Force two-norm initial, final = 0.408633 1.93427e-11 Force max component initial, final = 0.366322 1.7234e-11 Final line search alpha, max atom move = 1 1.7234e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3363 | 1.3363 | 1.3363 | 0.0 | 84.65 Neigh | 0.101 | 0.101 | 0.101 | 0.0 | 6.40 Comm | 0.038927 | 0.038927 | 0.038927 | 0.0 | 2.47 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00096703 | 0.00096703 | 0.00096703 | 0.0 | 0.06 Other | | 0.1013 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 134 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1547338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547338 -380.58214 -380.58214 77.844494 -288.78573 287.01288 235.30633 -380.58214 0 1547400 -380.58232 -380.58232 -0.33236075 -1.6214782 -1.9736383 2.5980343 -380.58232 0 1547500 -380.58232 -380.58232 -0.14054043 -0.17234786 -0.13778777 -0.11148566 -380.58232 0 1547600 -380.58232 -380.58232 -0.61020488 -0.57684651 -0.11753855 -1.1362296 -380.58232 0 1547700 -380.58232 -380.58232 -0.075949358 -0.0040221795 0.19449029 -0.41831618 -380.58232 0 1547800 -380.58232 -380.58232 -0.0059582423 -0.0024006643 0.0070065434 -0.022480606 -380.58232 0 1547847 -380.58232 -380.58232 -0.024951707 -0.0078257611 -0.022109942 -0.044919417 -380.58232 0 Loop time of 0.84779 on 1 procs for 509 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.582141362 -380.58231692 -380.58231692 Force two-norm initial, final = 0.411606 4.66305e-05 Force max component initial, final = 0.252113 3.92131e-05 Final line search alpha, max atom move = 1 3.92131e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75962 | 0.75962 | 0.75962 | 0.0 | 89.60 Neigh | 0.011366 | 0.011366 | 0.011366 | 0.0 | 1.34 Comm | 0.019146 | 0.019146 | 0.019146 | 0.0 | 2.26 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.07 Other | | 0.05694 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36062 ave 36062 max 36062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36062 Ave neighs/atom = 310.879 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 : 1547847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547847 -380.52207 -380.52207 199.22631 -141.34048 308.31425 430.70515 -380.52207 0 1547900 -380.52258 -380.52258 -17.644461 -34.516474 -21.505612 3.0887023 -380.52258 0 1548000 -380.52259 -380.52259 3.896013 1.1499394 4.2846236 6.2534762 -380.52259 0 1548100 -380.52259 -380.52259 -0.47069506 0.034588578 -0.74159407 -0.70507968 -380.52259 0 1548200 -380.52259 -380.52259 0.068545793 -0.39773 0.49898728 0.10438009 -380.52259 0 1548300 -380.52259 -380.52259 -0.00018983787 0.00022525064 0.00086584275 -0.001660607 -380.52259 0 1548341 -380.52259 -380.52259 0.00015957503 0.00044717752 0.0032772512 -0.0032457036 -380.52259 0 Loop time of 0.862292 on 1 procs for 494 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.522073159 -380.522591994 -380.522591994 Force two-norm initial, final = 0.483694 4.05411e-06 Force max component initial, final = 0.376029 2.86117e-06 Final line search alpha, max atom move = 1 2.86117e-06 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75453 | 0.75453 | 0.75453 | 0.0 | 87.50 Neigh | 0.029966 | 0.029966 | 0.029966 | 0.0 | 3.48 Comm | 0.020296 | 0.020296 | 0.020296 | 0.0 | 2.35 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.06 Other | | 0.05685 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36014 ave 36014 max 36014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36014 Ave neighs/atom = 310.466 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 : 1548341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548341 -380.45139 -380.45139 254.85627 -120.55526 288.818 596.30606 -380.45139 0 1548400 -380.4525 -380.4525 6.5344677 6.9778071 8.923871 3.7017251 -380.4525 0 1548500 -380.45252 -380.45252 3.9678942 4.7129427 3.7294636 3.4612761 -380.45252 0 1548600 -380.45252 -380.45252 -0.88208975 -0.17312194 -0.66724496 -1.8059023 -380.45252 0 1548700 -380.45252 -380.45252 -0.64625636 -0.3872952 -0.67022445 -0.88124944 -380.45252 0 1548800 -380.45252 -380.45252 -0.023395554 -0.038415159 -0.020396001 -0.0113755 -380.45252 0 1548900 -380.45252 -380.45252 -0.00033645866 -0.0022862265 0.00039959651 0.00087725397 -380.45252 0 1549000 -380.45252 -380.45252 -0.00017723859 -8.7338338e-05 -0.00033398649 -0.00011039093 -380.45252 0 1549100 -380.45252 -380.45252 -3.0277996e-07 -3.1457268e-07 -2.8613417e-07 -3.0763303e-07 -380.45252 0 1549200 -380.45252 -380.45252 -4.878404e-09 7.7511591e-09 -8.6134103e-09 -1.3772961e-08 -380.45252 0 1549240 -380.45252 -380.45252 -1.9398198e-09 -2.5856393e-09 1.0398546e-09 -4.2736748e-09 -380.45252 0 Loop time of 1.58047 on 1 procs for 899 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.451386172 -380.452521241 -380.452521241 Force two-norm initial, final = 0.598355 4.73776e-12 Force max component initial, final = 0.520673 3.73134e-12 Final line search alpha, max atom move = 1 3.73134e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.384 | 1.384 | 1.384 | 0.0 | 87.57 Neigh | 0.053455 | 0.053455 | 0.053455 | 0.0 | 3.38 Comm | 0.036776 | 0.036776 | 0.036776 | 0.0 | 2.33 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.01 Modify | 0.00102 | 0.00102 | 0.00102 | 0.0 | 0.06 Other | | 0.105 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36002 ave 36002 max 36002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36002 Ave neighs/atom = 310.362 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 : 1549240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549240 -380.37966 -380.37966 232.97813 -186.64024 246.93628 638.63835 -380.37966 0 1549300 -380.38106 -380.38106 -19.8909 -7.5482016 -26.898029 -25.226468 -380.38106 0 1549400 -380.38109 -380.38109 -3.0362024 -2.767794 -7.6505815 1.3097682 -380.38109 0 1549500 -380.3811 -380.3811 0.71556828 -0.45837299 2.4298615 0.17521636 -380.3811 0 1549600 -380.3811 -380.3811 -1.0037726 -1.560651 -0.76756502 -0.68310171 -380.3811 0 1549700 -380.3811 -380.3811 0.16880479 0.18003554 0.20293575 0.1234431 -380.3811 0 1549729 -380.3811 -380.3811 0.070964976 0.012986569 0.074655589 0.12525277 -380.3811 0 Loop time of 0.912103 on 1 procs for 489 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.379659331 -380.381099483 -380.381099483 Force two-norm initial, final = 0.632268 0.000153742 Force max component initial, final = 0.55773 0.000109372 Final line search alpha, max atom move = 1 0.000109372 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75516 | 0.75516 | 0.75516 | 0.0 | 82.79 Neigh | 0.075772 | 0.075772 | 0.075772 | 0.0 | 8.31 Comm | 0.022769 | 0.022769 | 0.022769 | 0.0 | 2.50 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.06 Other | | 0.05773 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35978 ave 35978 max 35978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35978 Ave neighs/atom = 310.155 Neighbor list builds = 110 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1549729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549729 -380.31464 -380.31464 131.63141 -338.65315 191.75245 541.79494 -380.31464 0 1549800 -380.31573 -380.31573 6.1961839 -10.475381 -9.1422801 38.206213 -380.31573 0 1549900 -380.31574 -380.31574 -2.5592177 -3.4796971 -1.6602608 -2.5376953 -380.31574 0 1550000 -380.31574 -380.31574 -1.5255384 -0.63195941 -1.9691305 -1.9755254 -380.31574 0 1550100 -380.31574 -380.31574 -0.072614847 0.095599771 0.047583245 -0.36102756 -380.31574 0 1550182 -380.31574 -380.31574 0.036222795 0.023262258 0.039253404 0.046152723 -380.31574 0 Loop time of 0.807232 on 1 procs for 453 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.31463931 -380.315742095 -380.315742095 Force two-norm initial, final = 0.59226 5.72102e-05 Force max component initial, final = 0.473232 4.03056e-05 Final line search alpha, max atom move = 1 4.03056e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69409 | 0.69409 | 0.69409 | 0.0 | 85.98 Neigh | 0.040621 | 0.040621 | 0.040621 | 0.0 | 5.03 Comm | 0.01953 | 0.01953 | 0.01953 | 0.0 | 2.42 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.01 Modify | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.06 Other | | 0.05235 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 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 : 1550182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550182 -380.26116 -380.26116 29.027968 -416.28881 124.54866 378.82404 -380.26116 0 1550200 -380.26165 -380.26165 12.209437 11.681417 13.403445 11.54345 -380.26165 0 1550300 -380.26173 -380.26173 0.34292158 0.92197096 1.5300021 -1.4232084 -380.26173 0 1550400 -380.26173 -380.26173 0.24847294 0.13814492 0.057328925 0.54994496 -380.26173 0 1550500 -380.26173 -380.26173 -0.012632901 -0.051554902 0.01595168 -0.0022954825 -380.26173 0 1550600 -380.26173 -380.26173 -7.3480069e-05 -0.00052560362 -0.0033020555 0.003607219 -380.26173 0 1550700 -380.26173 -380.26173 3.5553276e-06 4.5466789e-06 2.8401313e-06 3.2791726e-06 -380.26173 0 1550800 -380.26173 -380.26173 -3.6890534e-08 -2.3939704e-08 -4.9041841e-08 -3.7690056e-08 -380.26173 0 1550894 -380.26173 -380.26173 1.3536943e-09 1.8854508e-10 -2.2585361e-11 3.8951232e-09 -380.26173 0 Loop time of 1.21206 on 1 procs for 712 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.261163847 -380.261732775 -380.261732775 Force two-norm initial, final = 0.508694 5.21899e-12 Force max component initial, final = 0.363645 3.40194e-12 Final line search alpha, max atom move = 1 3.40194e-12 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0727 | 1.0727 | 1.0727 | 0.0 | 88.50 Neigh | 0.030738 | 0.030738 | 0.030738 | 0.0 | 2.54 Comm | 0.027798 | 0.027798 | 0.027798 | 0.0 | 2.29 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.06 Other | | 0.07989 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5963 ave 5963 max 5963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 1550894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550894 -380.22532 -380.22532 -11.919284 -292.29092 56.207759 200.32531 -380.22532 0 1550900 -380.22544 -380.22544 -47.205657 -170.286 23.731717 4.9373168 -380.22544 0 1551000 -380.2255 -380.2255 -0.93782218 -0.32675872 -1.4707332 -1.0159747 -380.2255 0 1551100 -380.2255 -380.2255 -1.1461595 -0.60039721 -0.74056066 -2.0975208 -380.2255 0 1551200 -380.2255 -380.2255 -1.1408732 -1.0524902 -1.909102 -0.46102751 -380.2255 0 1551300 -380.2255 -380.2255 -0.2352107 -0.31019828 -0.39826133 0.002827495 -380.2255 0 1551400 -380.2255 -380.2255 -1.1109273 -0.89590019 -1.4017661 -1.0351156 -380.2255 0 1551500 -380.2255 -380.2255 -0.01807588 -0.030882592 -0.03054257 0.0071975221 -380.2255 0 1551600 -380.2255 -380.2255 0.0043203425 0.0044418687 0.0043198327 0.0041993262 -380.2255 0 1551700 -380.2255 -380.2255 1.1598547e-07 7.3316118e-08 -7.2261416e-07 9.9725445e-07 -380.2255 0 1551765 -380.2255 -380.2255 -3.4098523e-09 1.7600658e-08 -4.2175704e-09 -2.3612645e-08 -380.2255 0 Loop time of 1.53634 on 1 procs for 871 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.225317335 -380.225498467 -380.225498467 Force two-norm initial, final = 0.315819 2.88094e-11 Force max component initial, final = 0.255336 2.06247e-11 Final line search alpha, max atom move = 1 2.06247e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3765 | 1.3765 | 1.3765 | 0.0 | 89.59 Neigh | 0.019958 | 0.019958 | 0.019958 | 0.0 | 1.30 Comm | 0.034748 | 0.034748 | 0.034748 | 0.0 | 2.26 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.00093532 | 0.00093532 | 0.00093532 | 0.0 | 0.06 Other | | 0.104 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5963 ave 5963 max 5963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 Neighbor list builds = 29 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 : 1551765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551765 -380.21232 -380.21232 -34.413286 -90.32549 -15.598487 2.6841189 -380.21232 0 1551800 -380.21234 -380.21234 -7.9959381 -4.5268482 -8.0392868 -11.421679 -380.21234 0 1551900 -380.21234 -380.21234 -1.2562865 -3.3121714 1.7915837 -2.2482718 -380.21234 0 1552000 -380.21234 -380.21234 -0.043525604 -0.10125396 -0.014908367 -0.014414485 -380.21234 0 1552100 -380.21234 -380.21234 -0.0040838704 -0.0047174918 -0.0092838723 0.0017497529 -380.21234 0 1552144 -380.21234 -380.21234 0.00010544341 -0.00054049066 0.001220558 -0.00036373709 -380.21234 0 Loop time of 0.639668 on 1 procs for 379 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.21231717 -380.212339958 -380.212339958 Force two-norm initial, final = 0.0811662 1.26187e-06 Force max component initial, final = 0.0789053 1.0662e-06 Final line search alpha, max atom move = 1 1.0662e-06 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57663 | 0.57663 | 0.57663 | 0.0 | 90.14 Neigh | 0.006273 | 0.006273 | 0.006273 | 0.0 | 0.98 Comm | 0.014135 | 0.014135 | 0.014135 | 0.0 | 2.21 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00040936 | 0.00040936 | 0.00040936 | 0.0 | 0.06 Other | | 0.04214 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 1552144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552144 -380.22358 -380.22358 -51.768958 118.36238 -86.276004 -187.39325 -380.22358 0 1552200 -380.22373 -380.22373 -17.329889 -7.5761149 -23.97751 -20.436041 -380.22373 0 1552300 -380.22374 -380.22374 1.3681131 1.7595555 1.9919717 0.35281206 -380.22374 0 1552400 -380.22374 -380.22374 0.48774375 0.16393947 0.87483464 0.42445713 -380.22374 0 1552500 -380.22374 -380.22374 0.00011622738 -0.0028081115 -0.0026865303 0.0058433239 -380.22374 0 1552600 -380.22374 -380.22374 -0.00010477984 -0.00014006274 -0.00021169685 3.742006e-05 -380.22374 0 1552700 -380.22374 -380.22374 -7.0707531e-07 -8.4707334e-07 -7.3859426e-07 -5.3555834e-07 -380.22374 0 1552800 -380.22374 -380.22374 5.3422924e-08 3.0854986e-08 6.6876432e-08 6.2537355e-08 -380.22374 0 1552854 -380.22374 -380.22374 1.2332288e-08 1.5845402e-08 1.0118634e-08 1.1032829e-08 -380.22374 0 Loop time of 1.22606 on 1 procs for 710 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.223580541 -380.223739011 -380.223739011 Force two-norm initial, final = 0.2113 1.9138e-11 Force max component initial, final = 0.163696 1.384e-11 Final line search alpha, max atom move = 1 1.384e-11 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0962 | 1.0962 | 1.0962 | 0.0 | 89.41 Neigh | 0.020188 | 0.020188 | 0.020188 | 0.0 | 1.65 Comm | 0.02757 | 0.02757 | 0.02757 | 0.0 | 2.25 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.06 Other | | 0.08125 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 1552854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552854 -380.25663 -380.25663 -82.193757 264.98231 -153.95939 -357.60419 -380.25663 0 1552900 -380.25714 -380.25714 -40.133514 -40.760375 -46.977479 -32.662688 -380.25714 0 1553000 -380.25717 -380.25717 0.64300632 0.55368609 0.56559595 0.80973691 -380.25717 0 1553100 -380.25717 -380.25717 0.15919576 0.13429933 0.071199863 0.27208808 -380.25717 0 1553200 -380.25717 -380.25717 0.017446384 0.014556267 0.019015763 0.018767122 -380.25717 0 1553300 -380.25717 -380.25717 3.5038189e-05 -0.00021004463 0.00055988798 -0.00024472879 -380.25717 0 1553400 -380.25717 -380.25717 5.2008685e-06 7.0604999e-06 -6.7100179e-07 9.2131073e-06 -380.25717 0 1553500 -380.25717 -380.25717 -3.0792126e-08 -2.4469064e-08 -4.5577155e-08 -2.233016e-08 -380.25717 0 1553555 -380.25717 -380.25717 -5.4302301e-10 -5.9631491e-09 2.0338933e-09 2.3001867e-09 -380.25717 0 Loop time of 1.23811 on 1 procs for 701 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 = -380.256627192 -380.257168308 -380.257168308 Force two-norm initial, final = 0.417458 6.19033e-12 Force max component initial, final = 0.312368 5.20751e-12 Final line search alpha, max atom move = 1 5.20751e-12 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0937 | 1.0937 | 1.0937 | 0.0 | 88.33 Neigh | 0.034434 | 0.034434 | 0.034434 | 0.0 | 2.78 Comm | 0.028121 | 0.028121 | 0.028121 | 0.0 | 2.27 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.06 Other | | 0.081 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 1553555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553555 -380.30724 -380.30724 -170.09534 231.25929 -222.36055 -519.18476 -380.30724 0 1553600 -380.30829 -380.30829 1.315832 21.798064 -18.088444 0.23787636 -380.30829 0 1553700 -380.30835 -380.30835 0.046895899 1.4322034 -1.6100464 0.31853072 -380.30835 0 1553800 -380.30835 -380.30835 0.31297216 -0.59073146 1.2375087 0.29213921 -380.30835 0 1553900 -380.30835 -380.30835 0.96222988 1.1024699 0.016507638 1.7677121 -380.30835 0 1554000 -380.30835 -380.30835 0.21984328 0.23974282 0.14459243 0.27519458 -380.30835 0 1554100 -380.30835 -380.30835 0.018299766 0.025886343 0.013000845 0.016012109 -380.30835 0 1554200 -380.30835 -380.30835 0.00023806047 0.00042674474 0.00076909714 -0.00048166046 -380.30835 0 1554300 -380.30835 -380.30835 2.2303123e-06 0.00023235703 -0.00023870201 1.3035923e-05 -380.30835 0 1554400 -380.30835 -380.30835 3.0370019e-08 2.5611262e-08 3.9830174e-08 2.5668621e-08 -380.30835 0 1554465 -380.30835 -380.30835 -2.7575467e-09 -3.3184318e-09 -1.2914956e-09 -3.6627128e-09 -380.30835 0 Loop time of 1.60666 on 1 procs for 910 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.307236831 -380.308354465 -380.308354465 Force two-norm initial, final = 0.543258 4.60909e-12 Force max component initial, final = 0.453472 3.19947e-12 Final line search alpha, max atom move = 1 3.19947e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.414 | 1.414 | 1.414 | 0.0 | 88.01 Neigh | 0.050669 | 0.050669 | 0.050669 | 0.0 | 3.15 Comm | 0.037079 | 0.037079 | 0.037079 | 0.0 | 2.31 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.01 Modify | 0.00091863 | 0.00091863 | 0.00091863 | 0.0 | 0.06 Other | | 0.1038 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 1554465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554465 -380.3712 -380.3712 -246.2517 148.33143 -281.82303 -605.26349 -380.3712 0 1554500 -380.37248 -380.37248 67.743757 21.090861 130.77024 51.370172 -380.37248 0 1554600 -380.37264 -380.37264 0.48706285 -8.7105265 27.01138 -16.839665 -380.37264 0 1554700 -380.37264 -380.37264 2.824068 1.3735698 4.296584 2.8020501 -380.37264 0 1554800 -380.37264 -380.37264 -2.1896923 -1.4275379 -3.6171558 -1.5243831 -380.37264 0 1554900 -380.37264 -380.37264 0.098187787 0.12830002 0.11201836 0.054244984 -380.37264 0 1555000 -380.37264 -380.37264 0.0047431734 0.0052813207 0.010702334 -0.0017541349 -380.37264 0 1555100 -380.37264 -380.37264 6.17433e-05 5.0948722e-05 6.1998635e-05 7.2282544e-05 -380.37264 0 1555200 -380.37264 -380.37264 1.1130027e-07 -1.3953235e-07 5.3233078e-08 4.202001e-07 -380.37264 0 1555300 -380.37264 -380.37264 1.6619598e-08 1.5795572e-08 5.3572666e-09 2.8705955e-08 -380.37264 0 1555326 -380.37264 -380.37264 -1.1853712e-09 -8.143412e-09 -4.8501255e-09 9.4374237e-09 -380.37264 0 Loop time of 1.53899 on 1 procs for 861 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.371199463 -380.37264426 -380.37264426 Force two-norm initial, final = 0.609741 1.26695e-11 Force max component initial, final = 0.528575 8.24234e-12 Final line search alpha, max atom move = 1 8.24234e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3513 | 1.3513 | 1.3513 | 0.0 | 87.80 Neigh | 0.052062 | 0.052062 | 0.052062 | 0.0 | 3.38 Comm | 0.034958 | 0.034958 | 0.034958 | 0.0 | 2.27 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00088048 | 0.00088048 | 0.00088048 | 0.0 | 0.06 Other | | 0.0996 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 1555326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555326 -380.44033 -380.44033 -237.66301 157.38502 -332.30124 -538.07281 -380.44033 0 1555400 -380.44132 -380.44132 23.241022 -5.0788266 15.411834 59.390058 -380.44132 0 1555500 -380.44137 -380.44137 13.037507 12.127614 24.475933 2.508975 -380.44137 0 1555600 -380.44138 -380.44138 -1.5805349 2.5310804 -2.2978441 -4.9748411 -380.44138 0 1555700 -380.44138 -380.44138 -0.43862543 -1.7132718 1.8315874 -1.434192 -380.44138 0 1555800 -380.44138 -380.44138 -0.0098099384 -0.042220332 0.053396396 -0.040605879 -380.44138 0 1555900 -380.44138 -380.44138 -0.017584477 -0.041420139 -0.00025639744 -0.011076894 -380.44138 0 1556000 -380.44138 -380.44138 -0.00037620866 0.0011578572 -0.0025597578 0.00027327465 -380.44138 0 1556100 -380.44138 -380.44138 -4.4956387e-08 3.1277502e-07 2.6861406e-07 -7.1625824e-07 -380.44138 0 1556190 -380.44138 -380.44138 -4.7072803e-09 -4.2872492e-09 -8.8252389e-09 -1.0093528e-09 -380.44138 0 Loop time of 1.62653 on 1 procs for 864 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.440330214 -380.441380973 -380.441380973 Force two-norm initial, final = 0.578846 9.91708e-12 Force max component initial, final = 0.469804 7.70526e-12 Final line search alpha, max atom move = 1 7.70526e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3629 | 1.3629 | 1.3629 | 0.0 | 83.79 Neigh | 0.12196 | 0.12196 | 0.12196 | 0.0 | 7.50 Comm | 0.040169 | 0.040169 | 0.040169 | 0.0 | 2.47 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00091338 | 0.00091338 | 0.00091338 | 0.0 | 0.06 Other | | 0.1005 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 Neighbor list builds = 168 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1556190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556190 -380.50287 -380.50287 -152.63075 244.05844 -360.87061 -341.08006 -380.50287 0 1556200 -380.50316 -380.50316 15.374315 20.933028 -3.4306525 28.620569 -380.50316 0 1556300 -380.50328 -380.50328 -6.7584083 5.5126966 -17.854065 -7.9338565 -380.50328 0 1556400 -380.50329 -380.50329 -0.29745224 -0.11816649 0.091606685 -0.86579692 -380.50329 0 1556500 -380.50329 -380.50329 -0.053596353 -0.014985525 -0.04029719 -0.10550634 -380.50329 0 1556592 -380.50329 -380.50329 -4.5793139e-05 -0.00017871451 6.8396391e-05 -2.7061295e-05 -380.50329 0 Loop time of 0.770724 on 1 procs for 402 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.502874619 -380.503285448 -380.503285448 Force two-norm initial, final = 0.486845 3.52749e-06 Force max component initial, final = 0.315029 7.39191e-07 Final line search alpha, max atom move = 1 7.39191e-07 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65776 | 0.65776 | 0.65776 | 0.0 | 85.34 Neigh | 0.044513 | 0.044513 | 0.044513 | 0.0 | 5.78 Comm | 0.018252 | 0.018252 | 0.018252 | 0.0 | 2.37 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00043154 | 0.00043154 | 0.00043154 | 0.0 | 0.06 Other | | 0.04968 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 1556592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556592 -380.54784 -380.54784 -17.941123 419.22837 -343.54923 -129.50251 -380.54784 0 1556600 -380.54797 -380.54797 5.1297654 0.67021228 4.6236083 10.095476 -380.54797 0 1556700 -380.54799 -380.54799 -0.9745554 -1.5657194 -0.15256384 -1.2053829 -380.54799 0 1556800 -380.54799 -380.54799 0.0077289253 0.097283658 0.10362747 -0.17772436 -380.54799 0 1556900 -380.54799 -380.54799 -0.011980023 -0.038983672 0.014098513 -0.011054909 -380.54799 0 1557000 -380.54799 -380.54799 -0.00047806803 -0.00027679246 -0.00064343511 -0.00051397653 -380.54799 0 1557100 -380.54799 -380.54799 3.3974679e-07 5.303476e-07 3.1973558e-07 1.691572e-07 -380.54799 0 1557200 -380.54799 -380.54799 -2.4757697e-08 4.6360251e-08 -1.1639015e-07 -4.2431926e-09 -380.54799 0 1557254 -380.54799 -380.54799 -6.1432924e-09 -6.9378655e-09 -8.7906e-09 -2.7014117e-09 -380.54799 0 Loop time of 1.17766 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 = -380.547842216 -380.547993269 -380.547993269 Force two-norm initial, final = 0.486814 1.67197e-11 Force max component initial, final = 0.365936 7.67514e-12 Final line search alpha, max atom move = 1 7.67514e-12 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0516 | 1.0516 | 1.0516 | 0.0 | 89.30 Neigh | 0.02139 | 0.02139 | 0.02139 | 0.0 | 1.82 Comm | 0.026261 | 0.026261 | 0.026261 | 0.0 | 2.23 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.06 Other | | 0.07755 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1557254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557254 -380.56945 -380.56945 105.53671 567.02273 -303.9152 53.502609 -380.56945 0 1557300 -380.56961 -380.56961 0.64687221 1.9422806 1.169585 -1.171249 -380.56961 0 1557400 -380.56962 -380.56962 1.1526655 2.2401031 -1.3075465 2.5254398 -380.56962 0 1557500 -380.56962 -380.56962 0.16144371 -0.39559983 -0.065376008 0.94530696 -380.56962 0 1557600 -380.56962 -380.56962 -1.3151624 -0.86069728 -1.7711865 -1.3136035 -380.56962 0 1557700 -380.56962 -380.56962 0.59612854 0.50864266 0.54782211 0.73192084 -380.56962 0 1557800 -380.56962 -380.56962 -0.00079913339 0.0014809132 -0.0024411911 -0.0014371222 -380.56962 0 1557900 -380.56962 -380.56962 -5.3206199e-06 -6.6717473e-05 8.5172158e-05 -3.4416545e-05 -380.56962 0 1558000 -380.56962 -380.56962 -2.0335576e-08 -4.4401095e-07 2.3326253e-07 1.4974169e-07 -380.56962 0 1558100 -380.56962 -380.56962 1.1624758e-08 1.2231084e-08 1.2187945e-08 1.0455246e-08 -380.56962 0 1558149 -380.56962 -380.56962 -5.8071629e-09 -1.2962289e-08 -4.5147921e-09 5.5591886e-11 -380.56962 0 Loop time of 1.56686 on 1 procs for 895 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.569446481 -380.56961655 -380.56961655 Force two-norm initial, final = 0.56392 1.29674e-11 Force max component initial, final = 0.494935 1.13109e-11 Final line search alpha, max atom move = 1 1.13109e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4204 | 1.4204 | 1.4204 | 0.0 | 90.65 Neigh | 0.0074859 | 0.0074859 | 0.0074859 | 0.0 | 0.48 Comm | 0.033728 | 0.033728 | 0.033728 | 0.0 | 2.15 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Modify | 0.00095606 | 0.00095606 | 0.00095606 | 0.0 | 0.06 Other | | 0.1041 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 1558149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558149 -380.5661 -380.5661 188.45714 621.49421 -271.81146 215.68867 -380.5661 0 1558200 -380.56641 -380.56641 1.6802362 6.5517832 2.0668691 -3.5779436 -380.56641 0 1558300 -380.56642 -380.56642 -4.6842 -6.1704384 -7.092247 -0.78991456 -380.56642 0 1558400 -380.56642 -380.56642 2.2135094 1.4139818 1.9779122 3.2486342 -380.56642 0 1558500 -380.56642 -380.56642 0.22981238 -0.20725948 0.15898286 0.73771376 -380.56642 0 1558600 -380.56642 -380.56642 -0.0011557815 0.0094147727 -0.022764707 0.0098825901 -380.56642 0 1558700 -380.56642 -380.56642 0.0031462784 0.0062715858 0.0016904611 0.0014767883 -380.56642 0 1558800 -380.56642 -380.56642 0.00028831313 -0.0003060303 1.821237e-05 0.0011527573 -380.56642 0 1558900 -380.56642 -380.56642 1.0075978e-07 8.2395904e-07 1.0038471e-07 -6.2206441e-07 -380.56642 0 1558996 -380.56642 -380.56642 7.4338474e-08 5.7138626e-08 4.3435074e-07 -2.6847394e-07 -380.56642 0 Loop time of 1.48238 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 = -380.566103337 -380.566423119 -380.566423119 Force two-norm initial, final = 0.622902 4.5225e-10 Force max component initial, final = 0.54252 3.79322e-10 Final line search alpha, max atom move = 1 3.79322e-10 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3263 | 1.3263 | 1.3263 | 0.0 | 89.47 Neigh | 0.025543 | 0.025543 | 0.025543 | 0.0 | 1.72 Comm | 0.032448 | 0.032448 | 0.032448 | 0.0 | 2.19 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 0.06 Other | | 0.09705 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 1558996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558996 -380.53803 -380.53803 200.19697 542.69851 -273.92792 331.82031 -380.53803 0 1559000 -380.53818 -380.53818 -30.977896 -68.02564 -124.04297 99.134922 -380.53818 0 1559100 -380.53853 -380.53853 8.9398449 2.3140198 10.392105 14.11341 -380.53853 0 1559200 -380.53853 -380.53853 -0.92291768 -1.7155024 0.36752664 -1.4207773 -380.53853 0 1559300 -380.53853 -380.53853 -0.066255848 -0.083857917 -0.042792658 -0.072116969 -380.53853 0 1559306 -380.53853 -380.53853 -0.021731285 -0.060152032 0.035699413 -0.040741234 -380.53853 0 Loop time of 0.577109 on 1 procs for 310 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.538032419 -380.538529967 -380.538529967 Force two-norm initial, final = 0.607583 0.000104332 Force max component initial, final = 0.473801 5.25072e-05 Final line search alpha, max atom move = 1 5.25072e-05 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49358 | 0.49358 | 0.49358 | 0.0 | 85.53 Neigh | 0.032921 | 0.032921 | 0.032921 | 0.0 | 5.70 Comm | 0.013559 | 0.013559 | 0.013559 | 0.0 | 2.35 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.06 Other | | 0.0366 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 1559306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559306 -380.48529 -380.48529 146.13912 350.28282 -306.88917 395.0237 -380.48529 0 1559400 -380.48589 -380.48589 6.5981863 -3.7488057 2.4368902 21.106475 -380.48589 0 1559500 -380.48589 -380.48589 0.71913497 -0.50661343 0.27939063 2.3846277 -380.48589 0 1559600 -380.48589 -380.48589 0.010906094 -0.0050141166 0.023453426 0.014278973 -380.48589 0 1559700 -380.48589 -380.48589 0.012739727 0.011634825 0.011759462 0.014824894 -380.48589 0 1559800 -380.48589 -380.48589 4.1347315e-08 1.0721274e-06 -9.7106433e-07 2.2978848e-08 -380.48589 0 1559821 -380.48589 -380.48589 -2.2071038e-07 -2.877133e-06 -4.5680462e-08 2.2606823e-06 -380.48589 0 Loop time of 0.935609 on 1 procs for 515 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.485286634 -380.485892727 -380.485892727 Force two-norm initial, final = 0.53748 3.94249e-09 Force max component initial, final = 0.344928 2.51207e-09 Final line search alpha, max atom move = 1 2.51207e-09 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82086 | 0.82086 | 0.82086 | 0.0 | 87.74 Neigh | 0.032188 | 0.032188 | 0.032188 | 0.0 | 3.44 Comm | 0.02142 | 0.02142 | 0.02142 | 0.0 | 2.29 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.06 Other | | 0.06048 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 1559821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559821 -380.40832 -380.40832 100.70015 162.50465 -301.34488 440.94069 -380.40832 0 1559900 -380.40902 -380.40902 5.8051288 6.6326592 4.2419416 6.5407857 -380.40902 0 1560000 -380.40903 -380.40903 -0.12389893 -0.0048209376 0.025213317 -0.39208916 -380.40903 0 1560100 -380.40903 -380.40903 0.021124863 0.031903017 0.014020417 0.017451154 -380.40903 0 1560200 -380.40903 -380.40903 0.00055219751 0.00053080406 0.00060992293 0.00051586554 -380.40903 0 1560300 -380.40903 -380.40903 2.0435178e-07 1.4531788e-06 -6.4305208e-07 -1.9707142e-07 -380.40903 0 1560400 -380.40903 -380.40903 6.6820479e-07 7.6973961e-07 1.350465e-06 -1.1559022e-07 -380.40903 0 1560466 -380.40903 -380.40903 1.6112081e-09 2.1659103e-09 9.050975e-10 1.7626165e-09 -380.40903 0 Loop time of 1.15427 on 1 procs for 645 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.408322219 -380.409034879 -380.409034879 Force two-norm initial, final = 0.493451 3.3505e-12 Force max component initial, final = 0.385069 1.89149e-12 Final line search alpha, max atom move = 1 1.89149e-12 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0135 | 1.0135 | 1.0135 | 0.0 | 87.80 Neigh | 0.040007 | 0.040007 | 0.040007 | 0.0 | 3.47 Comm | 0.026191 | 0.026191 | 0.026191 | 0.0 | 2.27 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.06 Other | | 0.07382 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 1560466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560466 -380.30948 -380.30948 69.085004 -4.9585378 -257.75755 469.9711 -380.30948 0 1560500 -380.31023 -380.31023 -37.717742 -34.677644 -56.96226 -21.513322 -380.31023 0 1560600 -380.3103 -380.3103 -0.9020169 -13.377852 -1.9859969 12.657799 -380.3103 0 1560700 -380.3103 -380.3103 -0.25841448 -0.2716039 -0.25182571 -0.25181384 -380.3103 0 1560800 -380.3103 -380.3103 -0.00021050946 -0.0022001606 0.0030078264 -0.0014391943 -380.3103 0 1560900 -380.3103 -380.3103 -5.3508276e-06 -0.00010336371 7.5890616e-05 1.1420612e-05 -380.3103 0 1561000 -380.3103 -380.3103 -2.6478504e-07 -3.5755383e-07 -4.4872284e-07 1.1921534e-08 -380.3103 0 1561055 -380.3103 -380.3103 -5.4257424e-09 -2.9103234e-08 -4.0056199e-09 1.6831627e-08 -380.3103 0 Loop time of 1.09845 on 1 procs for 589 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.309475193 -380.31029977 -380.31029977 Force two-norm initial, final = 0.476117 3.52674e-11 Force max component initial, final = 0.41046 2.54205e-11 Final line search alpha, max atom move = 1 2.54205e-11 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92497 | 0.92497 | 0.92497 | 0.0 | 84.21 Neigh | 0.078601 | 0.078601 | 0.078601 | 0.0 | 7.16 Comm | 0.02674 | 0.02674 | 0.02674 | 0.0 | 2.43 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00062251 | 0.00062251 | 0.00062251 | 0.0 | 0.06 Other | | 0.06739 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 Neighbor list builds = 115 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 : 1561055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561055 -380.19214 -380.19214 40.851272 -160.27157 -206.15242 488.9778 -380.19214 0 1561100 -380.19311 -380.19311 8.2743039 17.153492 49.617284 -41.947864 -380.19311 0 1561200 -380.19316 -380.19316 -0.35492227 -1.0683124 2.0273369 -2.0237913 -380.19316 0 1561300 -380.19316 -380.19316 0.010576417 -0.3289555 0.041410435 0.31927432 -380.19316 0 1561400 -380.19316 -380.19316 -0.0011782567 -0.0012142569 -0.0012499695 -0.0010705436 -380.19316 0 1561500 -380.19316 -380.19316 -2.6337996e-07 -3.1942529e-06 4.455221e-06 -2.051108e-06 -380.19316 0 1561600 -380.19316 -380.19316 2.3248645e-08 2.5734953e-08 2.5293715e-08 1.8717267e-08 -380.19316 0 1561658 -380.19316 -380.19316 2.9482468e-10 7.3327338e-10 5.8624481e-10 -4.3504415e-10 -380.19316 0 Loop time of 1.1234 on 1 procs for 603 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.192142325 -380.193162712 -380.193162712 Force two-norm initial, final = 0.494689 1.75342e-12 Force max component initial, final = 0.427093 6.40591e-13 Final line search alpha, max atom move = 1 6.40591e-13 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98491 | 0.98491 | 0.98491 | 0.0 | 87.67 Neigh | 0.038576 | 0.038576 | 0.038576 | 0.0 | 3.43 Comm | 0.025256 | 0.025256 | 0.025256 | 0.0 | 2.25 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.06 Other | | 0.07385 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 1561658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561658 -380.0602 -380.0602 9.844773 -316.2448 -170.81215 516.59127 -380.0602 0 1561700 -380.0616 -380.0616 17.677221 4.6118068 47.000388 1.4194675 -380.0616 0 1561800 -380.06165 -380.06165 -6.3038628 -8.2887805 -6.1090654 -4.5137424 -380.06165 0 1561900 -380.06165 -380.06165 -1.8083299 -1.5952337 -3.0180374 -0.8117187 -380.06165 0 1562000 -380.06165 -380.06165 0.11224387 0.1684724 0.70431315 -0.53605395 -380.06165 0 1562100 -380.06165 -380.06165 0.033415404 0.064578995 0.019393976 0.01627324 -380.06165 0 1562200 -380.06165 -380.06165 0.0002659191 -8.8718676e-05 0.0012434763 -0.00035700026 -380.06165 0 1562300 -380.06165 -380.06165 7.0812539e-06 4.3819112e-06 1.0686263e-05 6.1755873e-06 -380.06165 0 1562400 -380.06165 -380.06165 2.8028748e-08 2.4704969e-08 5.697658e-08 2.4046952e-09 -380.06165 0 1562500 -380.06165 -380.06165 -7.1615662e-08 -6.0720284e-08 -1.3052593e-07 -2.3600777e-08 -380.06165 0 1562583 -380.06165 -380.06165 -1.1396622e-09 -1.3492366e-09 -1.9409916e-09 -1.2875835e-10 -380.06165 0 Loop time of 1.68809 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 = -380.060203107 -380.06165479 -380.06165479 Force two-norm initial, final = 0.563669 2.92842e-12 Force max component initial, final = 0.451239 1.69558e-12 Final line search alpha, max atom move = 1 1.69558e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.499 | 1.499 | 1.499 | 0.0 | 88.80 Neigh | 0.038362 | 0.038362 | 0.038362 | 0.0 | 2.27 Comm | 0.037813 | 0.037813 | 0.037813 | 0.0 | 2.24 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.01 Modify | 0.0010443 | 0.0010443 | 0.0010443 | 0.0 | 0.06 Other | | 0.1116 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1562583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562583 -379.91813 -379.91813 -16.31068 -447.02877 -144.198 542.29473 -379.91813 0 1562600 -379.91989 -379.91989 -6.1039413 -1.6535284 -95.00831 78.350014 -379.91989 0 1562700 -379.92019 -379.92019 -7.5895251 -7.0471851 0.088661003 -15.810051 -379.92019 0 1562800 -379.92019 -379.92019 0.0016702871 -0.1947848 0.36918135 -0.16938569 -379.92019 0 1562900 -379.92019 -379.92019 0.0036387651 0.013775398 -0.023805581 0.020946479 -379.92019 0 1563000 -379.92019 -379.92019 -0.00010289266 -0.0030511472 -0.0047802696 0.0075227389 -379.92019 0 1563100 -379.92019 -379.92019 -0.00023461426 -0.0001901895 -1.889419e-05 -0.0004947591 -379.92019 0 1563200 -379.92019 -379.92019 -2.5157511e-08 -1.4395564e-07 6.2014832e-08 6.4682724e-09 -379.92019 0 1563215 -379.92019 -379.92019 7.728248e-09 -7.350269e-08 -2.4943796e-08 1.2163123e-07 -379.92019 0 Loop time of 1.14441 on 1 procs for 632 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.918128063 -379.920193512 -379.920193512 Force two-norm initial, final = 0.644413 1.62107e-10 Force max component initial, final = 0.473719 1.06221e-10 Final line search alpha, max atom move = 1 1.06221e-10 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99507 | 0.99507 | 0.99507 | 0.0 | 86.95 Neigh | 0.048315 | 0.048315 | 0.048315 | 0.0 | 4.22 Comm | 0.026525 | 0.026525 | 0.026525 | 0.0 | 2.32 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.06 Other | | 0.07368 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 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 : 1563215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563215 -379.77227 -379.77227 15.653702 -432.95088 -81.717541 561.62952 -379.77227 0 1563300 -379.77495 -379.77495 5.5085919 11.633739 6.8404882 -1.948452 -379.77495 0 1563400 -379.77496 -379.77496 -1.5217602 -1.1015028 -1.5404936 -1.9232842 -379.77496 0 1563500 -379.77496 -379.77496 -2.721873 -2.9298974 -3.5461489 -1.6895729 -379.77496 0 1563600 -379.77496 -379.77496 0.41889167 0.37956532 0.61764442 0.25946527 -379.77496 0 1563700 -379.77496 -379.77496 0.023707153 0.033814603 0.024894503 0.012412352 -379.77496 0 1563800 -379.77496 -379.77496 -9.1930372e-05 0.00066733984 0.00062834613 -0.0015714771 -379.77496 0 1563900 -379.77496 -379.77496 -0.00031853524 -0.00068891499 -0.00022063556 -4.6055158e-05 -379.77496 0 1564000 -379.77496 -379.77496 1.6795064e-08 2.2053296e-08 -6.6110755e-09 3.494297e-08 -379.77496 0 1564007 -379.77496 -379.77496 8.2021141e-10 5.0692715e-09 4.5857117e-09 -7.1943489e-09 -379.77496 0 Loop time of 1.38044 on 1 procs for 792 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.772273303 -379.774961789 -379.774961789 Force two-norm initial, final = 0.646603 3.66229e-11 Force max component initial, final = 0.490642 8.5253e-12 Final line search alpha, max atom move = 1 8.5253e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2287 | 1.2287 | 1.2287 | 0.0 | 89.00 Neigh | 0.03089 | 0.03089 | 0.03089 | 0.0 | 2.24 Comm | 0.030911 | 0.030911 | 0.030911 | 0.0 | 2.24 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.06 Other | | 0.08899 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1564007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564007 -379.63113 -379.63113 83.203436 -328.05675 -2.6262215 580.29328 -379.63113 0 1564100 -379.63434 -379.63434 4.3846175 -6.0534728 10.387675 8.8196506 -379.63434 0 1564200 -379.63435 -379.63435 0.027931401 -1.3248018 -0.12826107 1.5368571 -379.63435 0 1564300 -379.63435 -379.63435 -1.218673 -0.4160534 -0.55349676 -2.6864689 -379.63435 0 1564400 -379.63435 -379.63435 -0.1034503 -0.19559308 -0.23068067 0.11592285 -379.63435 0 1564500 -379.63435 -379.63435 0.0094049232 -0.011129472 -0.0058199789 0.04516422 -379.63435 0 1564600 -379.63435 -379.63435 0.0004294302 -9.4134356e-05 0.0036560428 -0.0022736179 -379.63435 0 1564700 -379.63435 -379.63435 -5.3744476e-05 -0.00014122134 -0.00020496742 0.00018495534 -379.63435 0 1564800 -379.63435 -379.63435 1.027142e-07 -5.5308206e-07 -1.7776054e-06 2.6388301e-06 -379.63435 0 1564884 -379.63435 -379.63435 -1.1785803e-08 -2.1601001e-08 -1.7676816e-08 3.9204088e-09 -379.63435 0 Loop time of 1.56478 on 1 procs for 877 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.631133381 -379.63435034 -379.63435034 Force two-norm initial, final = 0.610498 3.88231e-11 Force max component initial, final = 0.507014 1.88823e-11 Final line search alpha, max atom move = 1 1.88823e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3874 | 1.3874 | 1.3874 | 0.0 | 88.67 Neigh | 0.039163 | 0.039163 | 0.039163 | 0.0 | 2.50 Comm | 0.035239 | 0.035239 | 0.035239 | 0.0 | 2.25 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00091624 | 0.00091624 | 0.00091624 | 0.0 | 0.06 Other | | 0.1019 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 1564884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564884 -379.5039 -379.5039 155.48684 -204.984 70.078677 601.36585 -379.5039 0 1564900 -379.50689 -379.50689 19.744307 8.8865605 42.859264 7.4870959 -379.50689 0 1565000 -379.50743 -379.50743 2.0061651 19.883144 3.2781629 -17.142811 -379.50743 0 1565100 -379.50744 -379.50744 7.7842523 8.3002148 7.5751001 7.4774421 -379.50744 0 1565200 -379.50744 -379.50744 -1.7827573 -1.4750971 -1.1814498 -2.6917249 -379.50744 0 1565300 -379.50744 -379.50744 -0.32406774 -0.3859766 -0.38680039 -0.19942622 -379.50744 0 1565400 -379.50744 -379.50744 0.070377515 0.049257638 0.11308381 0.048791099 -379.50744 0 1565500 -379.50744 -379.50744 -0.0063032263 0.0041207255 -0.006437458 -0.016592946 -379.50744 0 1565600 -379.50744 -379.50744 -0.018555959 -0.021705643 -0.013699025 -0.020263209 -379.50744 0 1565700 -379.50744 -379.50744 2.0401185e-05 0.00037688044 -0.00012660949 -0.0001890674 -379.50744 0 1565800 -379.50744 -379.50744 2.4928416e-05 8.8180845e-05 4.3561736e-05 -5.6957332e-05 -379.50744 0 1565900 -379.50744 -379.50744 1.7454323e-05 1.37565e-05 2.4152024e-05 1.4454444e-05 -379.50744 0 1566000 -379.50744 -379.50744 1.2258644e-07 5.8846276e-07 4.8047185e-07 -7.011753e-07 -379.50744 0 1566012 -379.50744 -379.50744 -1.8989712e-08 -9.6777274e-09 -1.0360005e-08 -3.6931404e-08 -379.50744 0 Loop time of 2.09187 on 1 procs for 1128 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.50389621 -379.507443232 -379.507443232 Force two-norm initial, final = 0.587814 4.1026e-11 Force max component initial, final = 0.525547 3.22733e-11 Final line search alpha, max atom move = 1 3.22733e-11 Iterations, force evaluations = 1128 2256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8151 | 1.8151 | 1.8151 | 0.0 | 86.77 Neigh | 0.091522 | 0.091522 | 0.091522 | 0.0 | 4.38 Comm | 0.048752 | 0.048752 | 0.048752 | 0.0 | 2.33 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.02 Modify | 0.0012193 | 0.0012193 | 0.0012193 | 0.0 | 0.06 Other | | 0.1349 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 Neighbor list builds = 128 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 : 1566012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566012 -379.39856 -379.39856 209.21139 -116.53652 127.63772 616.53298 -379.39856 0 1566100 -379.40204 -379.40204 0.84726477 61.795948 -6.8075217 -52.446632 -379.40204 0 1566200 -379.4021 -379.4021 -7.9070955 -8.7695057 -8.2300384 -6.7217423 -379.4021 0 1566300 -379.4021 -379.4021 1.6191867 1.1605194 0.82743025 2.8696106 -379.4021 0 1566400 -379.4021 -379.4021 0.26350527 0.079278534 0.72402859 -0.012791306 -379.4021 0 1566500 -379.4021 -379.4021 0.029609899 -0.046109222 0.050850413 0.084088506 -379.4021 0 1566600 -379.4021 -379.4021 -0.0069958231 -0.013910404 -0.0060383186 -0.0010387471 -379.4021 0 1566616 -379.4021 -379.4021 -0.0047246484 0.0023062269 -0.023741924 0.0072617521 -379.4021 0 Loop time of 1.17821 on 1 procs for 604 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.39855656 -379.402104115 -379.402104115 Force two-norm initial, final = 0.584765 3.16792e-05 Force max component initial, final = 0.538984 2.0762e-05 Final line search alpha, max atom move = 1 2.0762e-05 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95408 | 0.95408 | 0.95408 | 0.0 | 80.98 Neigh | 0.12204 | 0.12204 | 0.12204 | 0.0 | 10.36 Comm | 0.030312 | 0.030312 | 0.030312 | 0.0 | 2.57 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 0.06 Other | | 0.07098 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35871 ave 35871 max 35871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35871 Ave neighs/atom = 309.233 Neighbor list builds = 170 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1566616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566616 -379.31938 -379.31938 193.36052 -166.38264 163.4655 582.99871 -379.31938 0 1566700 -379.3222 -379.3222 3.1587247 21.830841 -0.70793384 -11.646733 -379.3222 0 1566800 -379.32221 -379.32221 -0.50585063 -0.96769995 -5.7170644 5.1672125 -379.32221 0 1566900 -379.32221 -379.32221 0.017969424 0.021927739 0.063899312 -0.031918778 -379.32221 0 1567000 -379.32221 -379.32221 -0.0012619466 0.00030450698 -0.0020702328 -0.0020201139 -379.32221 0 1567049 -379.32221 -379.32221 8.3403116e-05 -0.00012666437 0.00015973977 0.00021713395 -379.32221 0 Loop time of 0.819795 on 1 procs for 433 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.319377941 -379.32221141 -379.32221141 Force two-norm initial, final = 0.565881 3.91722e-07 Force max component initial, final = 0.509885 1.89896e-07 Final line search alpha, max atom move = 1 1.89896e-07 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69157 | 0.69157 | 0.69157 | 0.0 | 84.36 Neigh | 0.055675 | 0.055675 | 0.055675 | 0.0 | 6.79 Comm | 0.020172 | 0.020172 | 0.020172 | 0.0 | 2.46 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.06 Other | | 0.05178 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 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 : 1567049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567049 -379.26416 -379.26416 102.10425 -336.33906 168.44531 474.20651 -379.26416 0 1567100 -379.26568 -379.26568 -19.976455 -31.756133 -51.16144 22.988209 -379.26568 0 1567200 -379.26577 -379.26577 0.34740871 0.95254278 -2.0861072 2.1757905 -379.26577 0 1567300 -379.26577 -379.26577 -0.5011608 -1.2560413 -0.19256993 -0.05487114 -379.26577 0 1567400 -379.26577 -379.26577 -0.025849681 -0.037521069 -0.0015730498 -0.038454924 -379.26577 0 1567500 -379.26577 -379.26577 -0.0066798847 -0.0036581811 -0.008909016 -0.007472457 -379.26577 0 1567600 -379.26577 -379.26577 0.00010225044 -0.0003657361 0.00010862116 0.00056386626 -379.26577 0 1567700 -379.26577 -379.26577 1.3514434e-06 1.4872172e-06 8.1479283e-06 -5.5808154e-06 -379.26577 0 1567800 -379.26577 -379.26577 -3.9384756e-08 -1.071584e-07 8.5625761e-08 -9.6621628e-08 -379.26577 0 1567899 -379.26577 -379.26577 -2.382227e-08 -3.6598272e-08 -1.9943827e-08 -1.4924712e-08 -379.26577 0 Loop time of 1.55271 on 1 procs for 850 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.264159854 -379.26577159 -379.26577159 Force two-norm initial, final = 0.537071 3.92486e-11 Force max component initial, final = 0.414909 3.20396e-11 Final line search alpha, max atom move = 1 3.20396e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3567 | 1.3567 | 1.3567 | 0.0 | 87.38 Neigh | 0.05596 | 0.05596 | 0.05596 | 0.0 | 3.60 Comm | 0.035966 | 0.035966 | 0.035966 | 0.0 | 2.32 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00092316 | 0.00092316 | 0.00092316 | 0.0 | 0.06 Other | | 0.103 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35814 ave 35814 max 35814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35814 Ave neighs/atom = 308.741 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 : 1567899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567899 -379.2302 -379.2302 71.36364 -282.98022 133.82094 363.2502 -379.2302 0 1567900 -379.23026 -379.23026 -115.52978 -152.50304 -65.934009 -128.15229 -379.23026 0 1568000 -379.23097 -379.23097 0.56177387 -17.416515 -9.7670479 28.868885 -379.23097 0 1568100 -379.23101 -379.23101 4.243013 1.7984216 4.0122518 6.9183657 -379.23101 0 1568200 -379.23101 -379.23101 -0.81547365 1.1073523 1.1447869 -4.6985602 -379.23101 0 1568300 -379.23101 -379.23101 1.0544098 1.113405 1.3613881 0.68843644 -379.23101 0 1568400 -379.23101 -379.23101 0.013278966 -0.1968515 0.25693852 -0.020250129 -379.23101 0 1568500 -379.23101 -379.23101 -0.0016424598 0.0085701929 0.12032409 -0.13382166 -379.23101 0 1568600 -379.23101 -379.23101 -0.00020246359 -0.0033131913 0.0040032282 -0.0012974277 -379.23101 0 1568700 -379.23101 -379.23101 6.3338991e-06 6.9220611e-06 6.0072442e-06 6.0723922e-06 -379.23101 0 1568787 -379.23101 -379.23101 5.7151254e-08 6.0087277e-08 4.4103872e-08 6.7262613e-08 -379.23101 0 Loop time of 1.65178 on 1 procs for 888 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.230196381 -379.231010879 -379.231010879 Force two-norm initial, final = 0.423351 9.4833e-11 Force max component initial, final = 0.317921 5.88631e-11 Final line search alpha, max atom move = 1 5.88631e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3891 | 1.3891 | 1.3891 | 0.0 | 84.10 Neigh | 0.11729 | 0.11729 | 0.11729 | 0.0 | 7.10 Comm | 0.040736 | 0.040736 | 0.040736 | 0.0 | 2.47 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00094604 | 0.00094604 | 0.00094604 | 0.0 | 0.06 Other | | 0.1035 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35818 ave 35818 max 35818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35818 Ave neighs/atom = 308.776 Neighbor list builds = 165 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1568787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568787 -379.21847 -379.21847 63.026223 -81.213645 52.55983 217.73248 -379.21847 0 1568800 -379.21864 -379.21864 -40.826648 -54.168785 15.982935 -84.294096 -379.21864 0 1568900 -379.21872 -379.21872 -5.2574361 -2.1275303 -8.068724 -5.5760539 -379.21872 0 1569000 -379.21873 -379.21873 -7.2804704 -4.2930436 -7.3953443 -10.153023 -379.21873 0 1569100 -379.21873 -379.21873 0.57952305 0.40270788 0.7059784 0.62988288 -379.21873 0 1569200 -379.21873 -379.21873 0.057197781 0.36380207 0.19223161 -0.38444034 -379.21873 0 1569300 -379.21873 -379.21873 -0.017801042 -0.016520587 -0.0049475924 -0.031934948 -379.21873 0 1569368 -379.21873 -379.21873 -0.00049213462 -0.0010915748 -0.0034797141 0.003094885 -379.21873 0 Loop time of 1.04784 on 1 procs for 581 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.218471691 -379.218727502 -379.218727502 Force two-norm initial, final = 0.210506 4.20163e-06 Force max component initial, final = 0.190603 3.04646e-06 Final line search alpha, max atom move = 1 3.04646e-06 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92215 | 0.92215 | 0.92215 | 0.0 | 88.00 Neigh | 0.032021 | 0.032021 | 0.032021 | 0.0 | 3.06 Comm | 0.024028 | 0.024028 | 0.024028 | 0.0 | 2.29 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.06 Other | | 0.0689 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35806 ave 35806 max 35806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35806 Ave neighs/atom = 308.672 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 : 1569368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569368 -379.22909 -379.22909 33.975125 132.49246 -47.664815 17.097734 -379.22909 0 1569400 -379.22914 -379.22914 11.711247 9.7777848 5.7353024 19.620654 -379.22914 0 1569500 -379.22915 -379.22915 -1.09183 2.1721976 0.2284774 -5.6761649 -379.22915 0 1569600 -379.22915 -379.22915 0.33567741 0.28152418 0.86914661 -0.14363857 -379.22915 0 1569700 -379.22915 -379.22915 0.099881379 0.067716372 0.049295456 0.18263231 -379.22915 0 1569800 -379.22915 -379.22915 -0.019679673 -0.0095630642 -0.01500629 -0.034469665 -379.22915 0 1569891 -379.22915 -379.22915 -0.0015622569 -0.0086627451 -0.00086656749 0.0048425419 -379.22915 0 Loop time of 0.900818 on 1 procs for 523 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.229090645 -379.229151205 -379.229151205 Force two-norm initial, final = 0.125217 9.23739e-06 Force max component initial, final = 0.115999 7.58384e-06 Final line search alpha, max atom move = 1 7.58384e-06 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81061 | 0.81061 | 0.81061 | 0.0 | 89.99 Neigh | 0.0098228 | 0.0098228 | 0.0098228 | 0.0 | 1.09 Comm | 0.019886 | 0.019886 | 0.019886 | 0.0 | 2.21 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 0.06 Other | | 0.05982 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35810 ave 35810 max 35810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35810 Ave neighs/atom = 308.707 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 : 1569891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569891 -379.26122 -379.26122 -12.482401 294.9605 -117.43537 -214.97233 -379.26122 0 1569900 -379.26146 -379.26146 -48.079247 -49.639338 -41.37773 -53.220671 -379.26146 0 1570000 -379.26165 -379.26165 -8.0631033 -17.053395 -6.289112 -0.84680305 -379.26165 0 1570100 -379.26165 -379.26165 -0.11843454 0.15827798 0.25154925 -0.76513085 -379.26165 0 1570200 -379.26166 -379.26166 0.28502782 0.38844005 0.20317761 0.2634658 -379.26166 0 1570300 -379.26166 -379.26166 0.0039944225 0.0055395713 0.0021006248 0.0043430714 -379.26166 0 1570393 -379.26166 -379.26166 -0.00020506902 -7.3670602e-05 0.00023757632 -0.00077911276 -379.26166 0 Loop time of 0.94823 on 1 procs for 502 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.261219287 -379.2616553 -379.2616553 Force two-norm initial, final = 0.338645 7.21323e-07 Force max component initial, final = 0.258245 6.82189e-07 Final line search alpha, max atom move = 1 6.82189e-07 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.784 | 0.784 | 0.784 | 0.0 | 82.68 Neigh | 0.080631 | 0.080631 | 0.080631 | 0.0 | 8.50 Comm | 0.023909 | 0.023909 | 0.023909 | 0.0 | 2.52 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.05 Other | | 0.05905 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 Neighbor list builds = 105 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 : 1570393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570393 -379.31455 -379.31455 -97.254948 313.93988 -144.90013 -460.8046 -379.31455 0 1570400 -379.31539 -379.31539 51.249522 17.917071 16.142869 119.68863 -379.31539 0 1570500 -379.31609 -379.31609 -10.101794 -18.746098 -2.2635415 -9.2957408 -379.31609 0 1570600 -379.3161 -379.3161 0.81980567 -3.4071922 -3.6863885 9.5529976 -379.3161 0 1570700 -379.3161 -379.3161 -3.3608531 -4.1770709 -3.8417572 -2.0637313 -379.3161 0 1570800 -379.31611 -379.31611 -0.17712646 0.068676462 -0.51854532 -0.081510506 -379.31611 0 1570900 -379.31611 -379.31611 -0.011860354 -0.0096943687 -0.010416346 -0.015470347 -379.31611 0 1571000 -379.31611 -379.31611 -0.00017832002 -0.00063740749 -0.00036094752 0.00046339495 -379.31611 0 1571100 -379.31611 -379.31611 -4.6252819e-06 -7.5464401e-06 -1.6288355e-06 -4.7005702e-06 -379.31611 0 1571200 -379.31611 -379.31611 -6.4932756e-09 -4.6535248e-08 2.7723118e-08 -6.6769617e-10 -379.31611 0 1571227 -379.31611 -379.31611 -5.5468261e-09 -5.951455e-09 -4.4466843e-09 -6.2423391e-09 -379.31611 0 Loop time of 1.47045 on 1 procs for 834 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 = -379.314553232 -379.316105458 -379.316105458 Force two-norm initial, final = 0.511496 1.38033e-11 Force max component initial, final = 0.403401 5.46529e-12 Final line search alpha, max atom move = 1 5.46529e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2767 | 1.2767 | 1.2767 | 0.0 | 86.82 Neigh | 0.063033 | 0.063033 | 0.063033 | 0.0 | 4.29 Comm | 0.034732 | 0.034732 | 0.034732 | 0.0 | 2.36 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.02 Modify | 0.00083971 | 0.00083971 | 0.00083971 | 0.0 | 0.06 Other | | 0.09493 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1571227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571227 -379.39283 -379.39283 -252.7168 106.02894 -142.09385 -722.08548 -379.39283 0 1571300 -379.3965 -379.3965 93.833358 99.617746 101.29751 80.584816 -379.3965 0 1571400 -379.39657 -379.39657 3.9551569 3.1932533 8.998783 -0.32656561 -379.39657 0 1571500 -379.39657 -379.39657 0.71951693 -0.2524431 1.5246918 0.88630209 -379.39657 0 1571600 -379.39657 -379.39657 0.020923792 0.21784217 -0.03818014 -0.11689066 -379.39657 0 1571700 -379.39657 -379.39657 0.0094647929 0.013964054 0.0055730278 0.0088572967 -379.39657 0 1571718 -379.39657 -379.39657 0.0021610321 0.0030218239 0.0040161066 -0.0005548343 -379.39657 0 Loop time of 0.871825 on 1 procs for 491 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.392829195 -379.396567443 -379.396567443 Force two-norm initial, final = 0.665767 8.8536e-06 Force max component initial, final = 0.631959 3.51331e-06 Final line search alpha, max atom move = 1 3.51331e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75004 | 0.75004 | 0.75004 | 0.0 | 86.03 Neigh | 0.044702 | 0.044702 | 0.044702 | 0.0 | 5.13 Comm | 0.020813 | 0.020813 | 0.020813 | 0.0 | 2.39 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.06 Other | | 0.05564 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 1571718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571718 -379.50258 -379.50258 -327.59153 1.2935716 -115.17016 -868.89801 -379.50258 0 1571800 -379.50755 -379.50755 12.494419 5.8402353 -35.009333 66.652354 -379.50755 0 1571900 -379.50779 -379.50779 -0.56882276 -1.3736184 17.057233 -17.390083 -379.50779 0 1572000 -379.50781 -379.50781 6.882323 6.701364 10.069035 3.8765704 -379.50781 0 1572100 -379.50781 -379.50781 0.055742531 -0.082930372 0.13273168 0.11742629 -379.50781 0 1572200 -379.50781 -379.50781 0.13841438 0.13741157 -0.11749538 0.39532696 -379.50781 0 1572300 -379.50781 -379.50781 0.0035008252 0.0031237814 -0.0001110296 0.0074897237 -379.50781 0 1572400 -379.50781 -379.50781 0.00013285826 -0.00059197673 0.00059866699 0.00039188452 -379.50781 0 1572500 -379.50781 -379.50781 1.3804045e-06 1.4130612e-06 1.3363309e-06 1.3918213e-06 -379.50781 0 1572582 -379.50781 -379.50781 9.654835e-10 3.6539911e-09 -5.7615504e-10 -1.8138555e-10 -379.50781 0 Loop time of 1.62713 on 1 procs for 864 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.502579994 -379.507811697 -379.507811697 Force two-norm initial, final = 0.788249 6.1162e-12 Force max component initial, final = 0.760067 3.19437e-12 Final line search alpha, max atom move = 1 3.19437e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3343 | 1.3343 | 1.3343 | 0.0 | 82.00 Neigh | 0.149 | 0.149 | 0.149 | 0.0 | 9.16 Comm | 0.041823 | 0.041823 | 0.041823 | 0.0 | 2.57 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00088978 | 0.00088978 | 0.00088978 | 0.0 | 0.05 Other | | 0.1009 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 Neighbor list builds = 206 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1572582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572582 -379.64139 -379.64139 -271.48774 107.4873 -64.175839 -857.77469 -379.64139 0 1572600 -379.64546 -379.64546 -28.951034 8.3362418 -27.713585 -67.47576 -379.64546 0 1572700 -379.6463 -379.6463 -4.4537651 9.5299951 -6.2290534 -16.662237 -379.6463 0 1572800 -379.64632 -379.64632 11.135681 16.340391 5.1173511 11.949302 -379.64632 0 1572900 -379.64632 -379.64632 -0.030851905 -0.095704057 -0.031019963 0.034168304 -379.64632 0 1573000 -379.64632 -379.64632 0.012201454 0.034618197 0.0073765115 -0.0053903478 -379.64632 0 1573100 -379.64632 -379.64632 3.6686274e-05 3.1867065e-05 3.9472527e-05 3.871923e-05 -379.64632 0 1573200 -379.64632 -379.64632 1.0296628e-07 -1.4348772e-08 -1.0945408e-07 4.3270168e-07 -379.64632 0 1573300 -379.64632 -379.64632 -3.9819817e-08 -3.4113173e-08 -4.392034e-08 -4.1425937e-08 -379.64632 0 1573322 -379.64632 -379.64632 9.936343e-09 1.8889175e-08 -7.2736757e-09 1.8193529e-08 -379.64632 0 Loop time of 1.34425 on 1 procs for 740 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.64139379 -379.646316112 -379.646316112 Force two-norm initial, final = 0.783603 2.46413e-11 Force max component initial, final = 0.749924 1.6505e-11 Final line search alpha, max atom move = 1 1.6505e-11 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1533 | 1.1533 | 1.1533 | 0.0 | 85.80 Neigh | 0.070143 | 0.070143 | 0.070143 | 0.0 | 5.22 Comm | 0.032364 | 0.032364 | 0.032364 | 0.0 | 2.41 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00076866 | 0.00076866 | 0.00076866 | 0.0 | 0.06 Other | | 0.0875 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 1573322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573322 -379.79797 -379.79797 -155.36849 290.33941 5.0800834 -761.52496 -379.79797 0 1573400 -379.80176 -379.80176 -78.057681 -79.473854 -47.016742 -107.68245 -379.80176 0 1573500 -379.80184 -379.80184 -1.4978853 -5.9025711 5.4341847 -4.0252694 -379.80184 0 1573600 -379.80184 -379.80184 1.0125618 1.6354951 -1.0118068 2.4139972 -379.80184 0 1573700 -379.80184 -379.80184 1.0947531 1.0659656 1.2969586 0.92133504 -379.80184 0 1573800 -379.80184 -379.80184 0.0057782289 0.0082274754 0.011285185 -0.002177974 -379.80184 0 1573900 -379.80184 -379.80184 0.019358933 0.0094122055 0.015120944 0.03354365 -379.80184 0 1573907 -379.80184 -379.80184 -0.0020790431 0.013339775 -0.0061426071 -0.013434297 -379.80184 0 Loop time of 1.07814 on 1 procs for 585 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.797971547 -379.801840479 -379.801840479 Force two-norm initial, final = 0.738519 1.77299e-05 Force max component initial, final = 0.665502 1.17425e-05 Final line search alpha, max atom move = 1 1.17425e-05 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90155 | 0.90155 | 0.90155 | 0.0 | 83.62 Neigh | 0.079269 | 0.079269 | 0.079269 | 0.0 | 7.35 Comm | 0.027363 | 0.027363 | 0.027363 | 0.0 | 2.54 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.06 Other | | 0.06919 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 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 : 1573907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573907 -379.9592 -379.9592 -38.974384 451.11233 81.707918 -649.7434 -379.9592 0 1574000 -379.96201 -379.96201 1.3924082 -3.0770063 4.7833171 2.4709138 -379.96201 0 1574100 -379.96202 -379.96202 1.0679361 0.98463404 1.2561685 0.96300579 -379.96202 0 1574200 -379.96202 -379.96202 -0.0050807047 0.033179406 -0.033884465 -0.014537055 -379.96202 0 1574300 -379.96202 -379.96202 0.0078785554 0.0050212461 0.0068652562 0.011749164 -379.96202 0 1574400 -379.96202 -379.96202 0.00021744519 0.00014841116 0.00030870307 0.00019522135 -379.96202 0 1574500 -379.96202 -379.96202 4.326652e-08 -1.4046561e-08 2.7671629e-07 -1.3287017e-07 -379.96202 0 1574600 -379.96202 -379.96202 1.6816464e-08 2.1993541e-08 -5.5177739e-08 8.3633591e-08 -379.96202 0 1574662 -379.96202 -379.96202 1.7770136e-09 2.132443e-09 -1.9887426e-09 5.1873403e-09 -379.96202 0 Loop time of 1.32828 on 1 procs for 755 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.959199587 -379.9620177 -379.9620177 Force two-norm initial, final = 0.717109 8.77699e-12 Force max component initial, final = 0.567684 4.53343e-12 Final line search alpha, max atom move = 1 4.53343e-12 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1594 | 1.1594 | 1.1594 | 0.0 | 87.29 Neigh | 0.048013 | 0.048013 | 0.048013 | 0.0 | 3.61 Comm | 0.031507 | 0.031507 | 0.031507 | 0.0 | 2.37 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.06 Other | | 0.08838 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 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 : 1574662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574662 -380.11387 -380.11387 14.270812 488.04611 140.82163 -586.05531 -380.11387 0 1574700 -380.11584 -380.11584 11.272693 3.2739622 16.935152 13.608966 -380.11584 0 1574800 -380.11594 -380.11594 -0.73028041 -1.0270453 -1.2921676 0.12837165 -380.11594 0 1574900 -380.11594 -380.11594 1.203261 1.6499187 1.9745717 -0.014707259 -380.11594 0 1575000 -380.11594 -380.11594 0.43450046 0.28584623 0.86508142 0.15257374 -380.11594 0 1575100 -380.11594 -380.11594 0.1655368 0.10349277 0.24856208 0.14455555 -380.11594 0 1575200 -380.11594 -380.11594 -0.021286038 0.23094821 -0.057283218 -0.2375231 -380.11594 0 1575300 -380.11594 -380.11594 -0.0042927776 -0.039813195 0.0010396941 0.025895168 -380.11594 0 1575400 -380.11594 -380.11594 -0.005419383 -0.007069214 -0.023234138 0.014045203 -380.11594 0 1575500 -380.11594 -380.11594 -0.00091795913 0.0082168711 -0.0066052759 -0.0043654727 -380.11594 0 1575548 -380.11594 -380.11594 -0.00054619889 -0.001264038 -0.0011655237 0.00079096504 -380.11594 0 Loop time of 1.53786 on 1 procs for 886 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.113871566 -380.115941509 -380.115941509 Force two-norm initial, final = 0.694947 1.67163e-06 Force max component initial, final = 0.511994 1.1039e-06 Final line search alpha, max atom move = 1 1.1039e-06 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3375 | 1.3375 | 1.3375 | 0.0 | 86.97 Neigh | 0.062266 | 0.062266 | 0.062266 | 0.0 | 4.05 Comm | 0.036595 | 0.036595 | 0.036595 | 0.0 | 2.38 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00090051 | 0.00090051 | 0.00090051 | 0.0 | 0.06 Other | | 0.1004 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1575548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575548 -380.25502 -380.25502 -31.745613 344.46261 163.91353 -603.61298 -380.25502 0 1575600 -380.25662 -380.25662 -7.98592 -28.978002 16.358887 -11.338645 -380.25662 0 1575700 -380.25668 -380.25668 0.79271112 1.6728359 -3.0627413 3.7680388 -380.25668 0 1575800 -380.25668 -380.25668 -0.63018963 -1.8379407 1.0001144 -1.0527426 -380.25668 0 1575900 -380.25668 -380.25668 -0.05156134 0.42793483 -0.24681006 -0.33580878 -380.25668 0 1576000 -380.25668 -380.25668 -0.012257331 -0.006447714 -0.015762979 -0.014561301 -380.25668 0 1576100 -380.25668 -380.25668 -0.00026103731 -0.00043857041 -0.00033031256 -1.4228944e-05 -380.25668 0 1576200 -380.25668 -380.25668 1.9493213e-05 -5.0107919e-06 6.148817e-05 2.0022615e-06 -380.25668 0 1576300 -380.25668 -380.25668 6.3330017e-08 7.0409711e-07 6.0318246e-07 -1.1172895e-06 -380.25668 0 1576400 -380.25668 -380.25668 -5.4290181e-09 -5.3195467e-10 -6.4774801e-09 -9.2776194e-09 -380.25668 0 1576457 -380.25668 -380.25668 -3.9400484e-09 -3.2552427e-09 -1.023564e-08 1.6707372e-09 -380.25668 0 Loop time of 1.55506 on 1 procs for 909 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.255021053 -380.256681188 -380.256681188 Force two-norm initial, final = 0.637744 9.55825e-12 Force max component initial, final = 0.527322 8.94125e-12 Final line search alpha, max atom move = 1 8.94125e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3701 | 1.3701 | 1.3701 | 0.0 | 88.10 Neigh | 0.043563 | 0.043563 | 0.043563 | 0.0 | 2.80 Comm | 0.036295 | 0.036295 | 0.036295 | 0.0 | 2.33 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.00093007 | 0.00093007 | 0.00093007 | 0.0 | 0.06 Other | | 0.104 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35962 ave 35962 max 35962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35962 Ave neighs/atom = 310.017 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1576457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576457 -380.37868 -380.37868 -84.105595 171.48773 197.8567 -621.66121 -380.37868 0 1576500 -380.37997 -380.37997 42.628935 43.886915 67.231536 16.768352 -380.37997 0 1576600 -380.38006 -380.38006 0.26018609 16.228806 -11.085071 -4.3631767 -380.38006 0 1576700 -380.38006 -380.38006 0.16645034 -0.3247762 1.147056 -0.32292881 -380.38006 0 1576800 -380.38006 -380.38006 -0.0028471018 -0.0062894585 0.0090090236 -0.01126087 -380.38006 0 1576900 -380.38006 -380.38006 -2.8554776e-05 -2.8750268e-05 -2.7124855e-05 -2.9789206e-05 -380.38006 0 1576903 -380.38006 -380.38006 5.0255158e-06 1.4066461e-05 -2.0790514e-05 2.1800601e-05 -380.38006 0 Loop time of 0.814185 on 1 procs for 446 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.378683449 -380.380064218 -380.380064218 Force two-norm initial, final = 0.599728 4.26169e-08 Force max component initial, final = 0.543067 1.90497e-08 Final line search alpha, max atom move = 1 1.90497e-08 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66467 | 0.66467 | 0.66467 | 0.0 | 81.64 Neigh | 0.07799 | 0.07799 | 0.07799 | 0.0 | 9.58 Comm | 0.021079 | 0.021079 | 0.021079 | 0.0 | 2.59 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 0.06 Other | | 0.04988 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 Neighbor list builds = 113 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 : 1576903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576903 -380.4811 -380.4811 -107.20113 15.364213 246.18607 -583.15368 -380.4811 0 1577000 -380.48221 -380.48221 14.317029 -22.574102 34.366196 31.158993 -380.48221 0 1577100 -380.48222 -380.48222 0.54967651 0.32641181 1.648983 -0.32636532 -380.48222 0 1577200 -380.48222 -380.48222 0.4175332 0.099219617 -1.4578341 2.6112141 -380.48222 0 1577300 -380.48222 -380.48222 -0.00035871133 0.020725497 -0.051217395 0.029415764 -380.48222 0 1577400 -380.48222 -380.48222 1.0195008e-05 5.4270451e-06 1.0720107e-05 1.4437873e-05 -380.48222 0 1577500 -380.48222 -380.48222 1.699452e-06 2.2939806e-06 1.3028921e-06 1.5014833e-06 -380.48222 0 1577600 -380.48222 -380.48222 -3.7133502e-10 -1.8826592e-09 2.5914446e-09 -1.8227904e-09 -380.48222 0 1577621 -380.48222 -380.48222 -5.1383326e-09 -3.3634647e-09 -6.0991522e-09 -5.952381e-09 -380.48222 0 Loop time of 1.27285 on 1 procs for 718 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.481096916 -380.482223826 -380.482223826 Force two-norm initial, final = 0.561132 8.26691e-12 Force max component initial, final = 0.509391 5.32622e-12 Final line search alpha, max atom move = 1 5.32622e-12 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0969 | 1.0969 | 1.0969 | 0.0 | 86.17 Neigh | 0.060449 | 0.060449 | 0.060449 | 0.0 | 4.75 Comm | 0.030787 | 0.030787 | 0.030787 | 0.0 | 2.42 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.06 Other | | 0.08384 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36010 ave 36010 max 36010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36010 Ave neighs/atom = 310.431 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 : 1577621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577621 -380.55909 -380.55909 -121.00189 -143.68662 281.72832 -501.04736 -380.55909 0 1577700 -380.55993 -380.55993 -0.12099785 -4.0422811 3.5096052 0.16968237 -380.55993 0 1577800 -380.55995 -380.55995 1.2720831 -0.70675502 1.563791 2.9592132 -380.55995 0 1577900 -380.55995 -380.55995 0.12740109 -0.27390622 -0.21698601 0.87309551 -380.55995 0 1578000 -380.55995 -380.55995 0.44168636 0.49461891 0.4546117 0.37582845 -380.55995 0 1578100 -380.55995 -380.55995 0.0094417587 0.016581597 0.013421944 -0.0016782649 -380.55995 0 1578200 -380.55995 -380.55995 0.0017211685 -0.0009549303 0.0029848038 0.0031336321 -380.55995 0 1578300 -380.55995 -380.55995 0.0011084953 0.00013053126 0.00017148834 0.0030234662 -380.55995 0 1578400 -380.55995 -380.55995 -7.1234138e-09 4.4623867e-07 4.2457185e-07 -8.9218076e-07 -380.55995 0 1578500 -380.55995 -380.55995 -2.062358e-08 4.5732655e-08 -7.9923088e-08 -2.7680308e-08 -380.55995 0 1578546 -380.55995 -380.55995 -7.3292977e-09 -1.508216e-08 -1.1292768e-08 4.3870355e-09 -380.55995 0 Loop time of 1.59334 on 1 procs for 925 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.559088526 -380.559947546 -380.559947546 Force two-norm initial, final = 0.523715 1.72153e-11 Force max component initial, final = 0.437632 1.31727e-11 Final line search alpha, max atom move = 1 1.31727e-11 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3945 | 1.3945 | 1.3945 | 0.0 | 87.52 Neigh | 0.054776 | 0.054776 | 0.054776 | 0.0 | 3.44 Comm | 0.037682 | 0.037682 | 0.037682 | 0.0 | 2.36 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.0009532 | 0.0009532 | 0.0009532 | 0.0 | 0.06 Other | | 0.1053 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36042 ave 36042 max 36042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36042 Ave neighs/atom = 310.707 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 : 1578546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578546 -380.61129 -380.61129 -146.71139 -320.9818 274.52951 -393.68187 -380.61129 0 1578600 -380.61186 -380.61186 10.87706 7.1373354 9.0951041 16.39874 -380.61186 0 1578700 -380.61189 -380.61189 -0.75411078 -2.1435716 0.79767705 -0.91643778 -380.61189 0 1578800 -380.61189 -380.61189 0.068854436 0.28022025 -0.21516741 0.14151046 -380.61189 0 1578900 -380.61189 -380.61189 0.12241913 0.12455394 0.1039567 0.13874675 -380.61189 0 1579000 -380.61189 -380.61189 -0.0044512875 -0.0096639414 -0.038608801 0.03491888 -380.61189 0 1579100 -380.61189 -380.61189 -0.0061923146 -0.00020203769 -0.010441505 -0.0079334008 -380.61189 0 1579200 -380.61189 -380.61189 -7.3847268e-06 -1.9466755e-05 -1.5667178e-05 1.2979753e-05 -380.61189 0 1579300 -380.61189 -380.61189 5.2386889e-08 -1.6779685e-06 1.8747822e-06 -3.9652996e-08 -380.61189 0 1579400 -380.61189 -380.61189 -3.4113129e-08 -1.1762828e-08 -3.6561994e-08 -5.4014564e-08 -380.61189 0 1579438 -380.61189 -380.61189 1.7278579e-09 2.6423709e-09 4.8919804e-09 -2.3507775e-09 -380.61189 0 Loop time of 1.55135 on 1 procs for 892 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.611291113 -380.611890913 -380.611890913 Force two-norm initial, final = 0.508711 6.93256e-12 Force max component initial, final = 0.343821 4.27078e-12 Final line search alpha, max atom move = 1 4.27078e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.376 | 1.376 | 1.376 | 0.0 | 88.70 Neigh | 0.033459 | 0.033459 | 0.033459 | 0.0 | 2.16 Comm | 0.036038 | 0.036038 | 0.036038 | 0.0 | 2.32 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.00098538 | 0.00098538 | 0.00098538 | 0.0 | 0.06 Other | | 0.1046 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 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 : 1579438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579438 -380.63868 -380.63868 -177.57562 -490.51012 229.68583 -271.90257 -380.63868 0 1579500 -380.63906 -380.63906 13.70479 14.657567 15.020051 11.436753 -380.63906 0 1579600 -380.63907 -380.63907 -0.54375123 -0.23351096 -0.98019666 -0.41754608 -380.63907 0 1579700 -380.63907 -380.63907 0.031295848 0.57955152 -0.13684738 -0.34881659 -380.63907 0 1579800 -380.63907 -380.63907 0.32645362 1.359956 0.13455113 -0.51514631 -380.63907 0 1579849 -380.63907 -380.63907 -0.011180539 -0.0020024655 -0.04561264 0.014073488 -380.63907 0 Loop time of 0.776427 on 1 procs for 411 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.638680585 -380.639071473 -380.639071473 Force two-norm initial, final = 0.532076 9.09234e-05 Force max component initial, final = 0.428336 3.98152e-05 Final line search alpha, max atom move = 1 3.98152e-05 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62589 | 0.62589 | 0.62589 | 0.0 | 80.61 Neigh | 0.080864 | 0.080864 | 0.080864 | 0.0 | 10.41 Comm | 0.020741 | 0.020741 | 0.020741 | 0.0 | 2.67 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.06 Other | | 0.04835 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 118 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1579849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579849 -380.64255 -380.64255 -142.87768 -534.47817 220.52255 -114.67741 -380.64255 0 1579900 -380.64275 -380.64275 0.25381829 -1.1210429 2.1146247 -0.23212687 -380.64275 0 1580000 -380.64275 -380.64275 0.025643841 0.39955396 0.091630611 -0.41425304 -380.64275 0 1580100 -380.64275 -380.64275 -0.72926022 -0.77446843 -0.62793466 -0.78537756 -380.64275 0 1580200 -380.64275 -380.64275 -0.44217899 -0.66151716 -0.47042136 -0.19459846 -380.64275 0 1580300 -380.64275 -380.64275 -0.099784659 -0.08681154 -0.1385198 -0.074022634 -380.64275 0 1580400 -380.64275 -380.64275 0.013123671 0.014976678 -0.019881646 0.04427598 -380.64275 0 1580500 -380.64275 -380.64275 -0.009025075 -0.011779798 -0.008426985 -0.0068684422 -380.64275 0 1580594 -380.64275 -380.64275 0.00042935669 0.00069084658 -3.0583204e-05 0.0006278067 -380.64275 0 Loop time of 1.24031 on 1 procs for 745 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.642554614 -380.642753745 -380.642753745 Force two-norm initial, final = 0.515923 1.44846e-06 Force max component initial, final = 0.466668 6.03339e-07 Final line search alpha, max atom move = 1 6.03339e-07 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1129 | 1.1129 | 1.1129 | 0.0 | 89.73 Neigh | 0.015396 | 0.015396 | 0.015396 | 0.0 | 1.24 Comm | 0.027984 | 0.027984 | 0.027984 | 0.0 | 2.26 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.06 Other | | 0.08311 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 1580594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580594 -380.62312 -380.62312 -46.332193 -446.70633 248.68154 59.028214 -380.62312 0 1580600 -380.62322 -380.62322 -38.719057 -69.679745 -19.665465 -26.81196 -380.62322 0 1580700 -380.62323 -380.62323 1.2649352 0.089590471 3.574097 0.13111819 -380.62323 0 1580800 -380.62323 -380.62323 -0.35773451 -0.44207407 -0.86010618 0.22897672 -380.62323 0 1580900 -380.62323 -380.62323 -0.0084925606 -0.043282884 -0.10090461 0.11870981 -380.62323 0 1581000 -380.62323 -380.62323 0.056193652 0.020484761 0.036386021 0.11171017 -380.62323 0 1581100 -380.62323 -380.62323 0.0015752994 0.0080481548 -0.0013786398 -0.001943617 -380.62323 0 1581200 -380.62323 -380.62323 1.9632272e-05 -6.2161565e-05 0.00022160504 -0.00010054666 -380.62323 0 1581299 -380.62323 -380.62323 5.9678222e-08 1.7802739e-06 -1.8726504e-06 2.7141119e-07 -380.62323 0 Loop time of 1.19657 on 1 procs for 705 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.623117291 -380.62322843 -380.62322843 Force two-norm initial, final = 0.449625 3.04497e-08 Force max component initial, final = 0.389992 8.03549e-09 Final line search alpha, max atom move = 1 8.03549e-09 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.081 | 1.081 | 1.081 | 0.0 | 90.35 Neigh | 0.0068707 | 0.0068707 | 0.0068707 | 0.0 | 0.57 Comm | 0.026642 | 0.026642 | 0.026642 | 0.0 | 2.23 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.06 Other | | 0.0811 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 1581299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581299 -380.67008 -380.67008 -221.71734 -137.13172 -175.38892 -352.63137 -380.67008 0 1581300 -380.6701 -380.6701 33.893351 82.325141 53.957558 -34.602647 -380.6701 0 1581400 -380.67038 -380.67038 18.697373 9.2530546 18.905185 27.933879 -380.67038 0 1581500 -380.67039 -380.67039 -0.51639187 -0.19125514 0.29817897 -1.6560995 -380.67039 0 1581600 -380.67039 -380.67039 0.18718943 -0.13129886 0.10959386 0.58327329 -380.67039 0 1581700 -380.67039 -380.67039 -0.081726717 -0.29304923 0.021245753 0.026623327 -380.67039 0 1581800 -380.67039 -380.67039 -0.00015178619 -0.0001481556 -0.00040335722 9.6154265e-05 -380.67039 0 1581900 -380.67039 -380.67039 1.2059808e-05 5.765103e-06 4.4275544e-06 2.5986768e-05 -380.67039 0 1582000 -380.67039 -380.67039 3.4346733e-07 1.2727942e-06 7.7822943e-07 -1.0206217e-06 -380.67039 0 1582038 -380.67039 -380.67039 1.6164527e-07 -2.002492e-07 -2.2820964e-07 9.1339466e-07 -380.67039 0 Loop time of 1.31383 on 1 procs for 739 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.670076083 -380.670387681 -380.670387681 Force two-norm initial, final = 0.368024 9.81063e-10 Force max component initial, final = 0.307852 7.97384e-10 Final line search alpha, max atom move = 1 7.97384e-10 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1096 | 1.1096 | 1.1096 | 0.0 | 84.46 Neigh | 0.086637 | 0.086637 | 0.086637 | 0.0 | 6.59 Comm | 0.03248 | 0.03248 | 0.03248 | 0.0 | 2.47 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.06 Other | | 0.08416 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 128 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1582038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582038 -380.633 -380.633 117.97818 -238.42346 347.94441 244.41358 -380.633 0 1582100 -380.63319 -380.63319 -4.1967397 -3.0549958 -3.5665314 -5.9686917 -380.63319 0 1582200 -380.63319 -380.63319 0.68003507 0.878161 0.56416366 0.59778056 -380.63319 0 1582300 -380.63319 -380.63319 -0.080065586 -0.16073604 -0.34707554 0.26761482 -380.63319 0 1582400 -380.63319 -380.63319 -0.0090323274 0.031600799 0.019158349 -0.07785613 -380.63319 0 1582500 -380.63319 -380.63319 0.0042343774 0.0011717474 0.0039509175 0.0075804672 -380.63319 0 1582600 -380.63319 -380.63319 0.00019663669 0.00036599024 -0.00031124882 0.00053516866 -380.63319 0 1582700 -380.63319 -380.63319 6.7065907e-05 0.00038990296 -4.5181938e-05 -0.0001435233 -380.63319 0 1582722 -380.63319 -380.63319 -8.6222136e-05 4.4506584e-05 -0.00035745693 5.4283941e-05 -380.63319 0 Loop time of 1.16302 on 1 procs for 684 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.633000951 -380.633191468 -380.633191468 Force two-norm initial, final = 0.426755 3.20073e-07 Force max component initial, final = 0.303715 3.11975e-07 Final line search alpha, max atom move = 1 3.11975e-07 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0359 | 1.0359 | 1.0359 | 0.0 | 89.07 Neigh | 0.021591 | 0.021591 | 0.021591 | 0.0 | 1.86 Comm | 0.026485 | 0.026485 | 0.026485 | 0.0 | 2.28 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.01 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.06 Other | | 0.07815 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 1582722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582722 -380.57634 -380.57634 246.80275 -67.800261 377.14244 431.06607 -380.57634 0 1582800 -380.57686 -380.57686 -8.9232985 -12.253319 12.280207 -26.796784 -380.57686 0 1582900 -380.57686 -380.57686 2.1161286 1.942512 2.1399518 2.2659219 -380.57686 0 1583000 -380.57686 -380.57686 0.73979419 0.68666708 1.3702526 0.16246283 -380.57686 0 1583100 -380.57686 -380.57686 -0.75634342 -1.1072371 -0.62549907 -0.53629414 -380.57686 0 1583200 -380.57686 -380.57686 0.00059468354 -0.00019657259 0.00056171023 0.001418913 -380.57686 0 1583300 -380.57686 -380.57686 2.8889434e-07 1.187031e-05 -7.0618069e-06 -3.9418198e-06 -380.57686 0 1583400 -380.57686 -380.57686 -2.2819187e-08 -1.7733483e-06 9.5069508e-07 7.5419565e-07 -380.57686 0 1583500 -380.57686 -380.57686 3.9853797e-09 -1.100492e-07 1.4868855e-07 -2.6683217e-08 -380.57686 0 1583533 -380.57686 -380.57686 3.1047791e-08 5.7741852e-08 9.0216227e-09 2.63799e-08 -380.57686 0 Loop time of 1.40955 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 = -380.576343733 -380.576863906 -380.576863906 Force two-norm initial, final = 0.508364 5.98593e-11 Force max component initial, final = 0.376299 5.04217e-11 Final line search alpha, max atom move = 1 5.04217e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2575 | 1.2575 | 1.2575 | 0.0 | 89.22 Neigh | 0.023373 | 0.023373 | 0.023373 | 0.0 | 1.66 Comm | 0.032326 | 0.032326 | 0.032326 | 0.0 | 2.29 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00088882 | 0.00088882 | 0.00088882 | 0.0 | 0.06 Other | | 0.09524 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36046 ave 36046 max 36046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36046 Ave neighs/atom = 310.741 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 : 1583533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583533 -380.5084 -380.5084 304.43849 -40.449383 358.16444 595.60042 -380.5084 0 1583600 -380.50951 -380.50951 -5.2597401 -18.829419 -13.757121 16.80732 -380.50951 0 1583700 -380.50953 -380.50953 0.18761197 1.7340221 0.26361921 -1.4348054 -380.50953 0 1583800 -380.50953 -380.50953 1.0610517 2.2949329 1.2733142 -0.3850921 -380.50953 0 1583900 -380.50953 -380.50953 -0.23340119 -0.19055449 0.11359017 -0.62323926 -380.50953 0 1584000 -380.50953 -380.50953 -0.018574896 -0.026909054 -0.0054958974 -0.023319737 -380.50953 0 1584100 -380.50953 -380.50953 -0.056355587 -0.042732173 -0.06518856 -0.061146029 -380.50953 0 1584200 -380.50953 -380.50953 -0.0091006704 -0.0006336186 -0.007873817 -0.018794576 -380.50953 0 1584300 -380.50953 -380.50953 -0.00028642619 -0.00084962623 0.00028239024 -0.00029204259 -380.50953 0 1584400 -380.50953 -380.50953 -3.9685585e-06 -4.0738507e-06 -2.3603131e-06 -5.4715118e-06 -380.50953 0 1584500 -380.50953 -380.50953 1.2907604e-08 2.4409674e-08 2.1219088e-08 -6.9059508e-09 -380.50953 0 1584542 -380.50953 -380.50953 1.6115838e-09 1.7456075e-09 7.3779201e-10 2.3513519e-09 -380.50953 0 Loop time of 1.80512 on 1 procs for 1009 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.508396 -380.509534533 -380.509534533 Force two-norm initial, final = 0.617805 4.94462e-12 Force max component initial, final = 0.520013 2.05289e-12 Final line search alpha, max atom move = 1 2.05289e-12 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5944 | 1.5944 | 1.5944 | 0.0 | 88.33 Neigh | 0.045446 | 0.045446 | 0.045446 | 0.0 | 2.52 Comm | 0.041289 | 0.041289 | 0.041289 | 0.0 | 2.29 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.01 Modify | 0.0010636 | 0.0010636 | 0.0010636 | 0.0 | 0.06 Other | | 0.1226 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36014 ave 36014 max 36014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36014 Ave neighs/atom = 310.466 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 : 1584542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584542 -380.43861 -380.43861 251.09335 -177.45674 298.79179 631.945 -380.43861 0 1584600 -380.44 -380.44 -15.032632 -22.248255 -12.803698 -10.045944 -380.44 0 1584700 -380.44003 -380.44003 2.171697 2.3662503 2.3422501 1.8065905 -380.44003 0 1584800 -380.44003 -380.44003 0.084565191 0.069717944 -0.064666921 0.24864455 -380.44003 0 1584900 -380.44003 -380.44003 -0.060699117 -0.059872327 -0.053738151 -0.068486873 -380.44003 0 1585000 -380.44003 -380.44003 -0.0079709201 -0.0057265286 -0.011133769 -0.0070524621 -380.44003 0 1585100 -380.44003 -380.44003 1.0634302e-05 -7.5471542e-05 6.3714264e-05 4.3660183e-05 -380.44003 0 1585200 -380.44003 -380.44003 1.9262524e-06 2.6743948e-06 1.3663771e-06 1.7379853e-06 -380.44003 0 1585300 -380.44003 -380.44003 4.1751693e-10 -1.5005456e-09 1.6443578e-09 1.1087387e-09 -380.44003 0 1585319 -380.44003 -380.44003 1.3522735e-09 1.0952944e-09 1.5522228e-09 1.4093033e-09 -380.44003 0 Loop time of 1.36607 on 1 procs for 777 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.438612181 -380.440032448 -380.440032448 Force two-norm initial, final = 0.641674 2.8463e-12 Force max component initial, final = 0.551857 1.35563e-12 Final line search alpha, max atom move = 1 1.35563e-12 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1874 | 1.1874 | 1.1874 | 0.0 | 86.92 Neigh | 0.056337 | 0.056337 | 0.056337 | 0.0 | 4.12 Comm | 0.032502 | 0.032502 | 0.032502 | 0.0 | 2.38 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.06 Other | | 0.08889 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35998 ave 35998 max 35998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35998 Ave neighs/atom = 310.328 Neighbor list builds = 80 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1585319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585319 -380.37407 -380.37407 125.03882 -383.00656 223.86137 534.26165 -380.37407 0 1585400 -380.37514 -380.37514 -31.228358 -47.457978 -39.34039 -6.8867064 -380.37514 0 1585500 -380.37515 -380.37515 -2.4143903 -2.9916262 -4.4060232 0.15447855 -380.37515 0 1585600 -380.37515 -380.37515 -0.50061559 -1.0886057 -0.55951067 0.14626958 -380.37515 0 1585700 -380.37515 -380.37515 1.0509209 1.1452874 1.4628965 0.54457872 -380.37515 0 1585800 -380.37515 -380.37515 -0.020169573 -0.020619459 -0.037085043 -0.0028042176 -380.37515 0 1585900 -380.37515 -380.37515 5.6356902e-05 -4.1761526e-05 -0.00053034771 0.00074117995 -380.37515 0 1586000 -380.37515 -380.37515 1.4136523e-05 1.4737956e-05 1.4589702e-05 1.3081912e-05 -380.37515 0 1586100 -380.37515 -380.37515 -7.5172427e-09 1.1883425e-07 1.5632409e-07 -2.9771007e-07 -380.37515 0 1586133 -380.37515 -380.37515 7.638966e-09 8.8014404e-09 5.9369872e-09 8.1784705e-09 -380.37515 0 Loop time of 1.47271 on 1 procs for 814 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.374067012 -380.375153879 -380.375153879 Force two-norm initial, final = 0.615189 1.52645e-11 Force max component initial, final = 0.466636 7.69023e-12 Final line search alpha, max atom move = 1 7.69023e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2756 | 1.2756 | 1.2756 | 0.0 | 86.62 Neigh | 0.06401 | 0.06401 | 0.06401 | 0.0 | 4.35 Comm | 0.035077 | 0.035077 | 0.035077 | 0.0 | 2.38 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00089097 | 0.00089097 | 0.00089097 | 0.0 | 0.06 Other | | 0.09696 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35962 ave 35962 max 35962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35962 Ave neighs/atom = 310.017 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 : 1586133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586133 -380.32025 -380.32025 31.227417 -442.89567 146.31977 390.25815 -380.32025 0 1586200 -380.32085 -380.32085 -4.4072204 -6.7649536 -0.30647687 -6.1502309 -380.32085 0 1586300 -380.32086 -380.32086 0.41879938 -0.12756313 1.3119244 0.072036868 -380.32086 0 1586400 -380.32086 -380.32086 0.14878446 0.16331795 0.23258115 0.050454275 -380.32086 0 1586500 -380.32086 -380.32086 0.0046674638 0.091372496 -0.069622705 -0.0077473999 -380.32086 0 1586542 -380.32086 -380.32086 0.0085594472 -0.00019402561 0.016955535 0.0089168323 -380.32086 0 Loop time of 0.743162 on 1 procs for 409 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.320251894 -380.320858374 -380.320858374 Force two-norm initial, final = 0.536077 1.70964e-05 Force max component initial, final = 0.386874 1.481e-05 Final line search alpha, max atom move = 1 1.481e-05 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63157 | 0.63157 | 0.63157 | 0.0 | 84.98 Neigh | 0.044477 | 0.044477 | 0.044477 | 0.0 | 5.98 Comm | 0.019009 | 0.019009 | 0.019009 | 0.0 | 2.56 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.05 Other | | 0.04762 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5963 ave 5963 max 5963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 1586542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586542 -380.28446 -380.28446 0.61122009 -298.21625 70.561212 229.4887 -380.28446 0 1586600 -380.28467 -380.28467 1.723795 1.4586309 2.6858478 1.0269063 -380.28467 0 1586700 -380.28468 -380.28468 0.030561029 -1.3694087 0.61302954 0.84806227 -380.28468 0 1586800 -380.28468 -380.28468 -1.221436 -3.8257835 1.8506357 -1.6891603 -380.28468 0 1586900 -380.28468 -380.28468 -0.04635132 0.048451376 0.2863675 -0.47387284 -380.28468 0 1587000 -380.28468 -380.28468 0.001972294 -0.0096736153 0.025963246 -0.010372749 -380.28468 0 1587100 -380.28468 -380.28468 2.1720217e-05 9.9627444e-06 1.6523766e-05 3.8674141e-05 -380.28468 0 1587200 -380.28468 -380.28468 3.5401472e-07 3.1935705e-06 -1.630466e-06 -5.010603e-07 -380.28468 0 1587225 -380.28468 -380.28468 -1.8981449e-07 -1.8260039e-07 -1.6735213e-07 -2.1949095e-07 -380.28468 0 Loop time of 1.21778 on 1 procs for 683 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.284462324 -380.284680215 -380.284680215 Force two-norm initial, final = 0.336914 3.44974e-10 Force max component initial, final = 0.260505 1.91711e-10 Final line search alpha, max atom move = 1 1.91711e-10 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0839 | 1.0839 | 1.0839 | 0.0 | 89.00 Neigh | 0.023491 | 0.023491 | 0.023491 | 0.0 | 1.93 Comm | 0.027426 | 0.027426 | 0.027426 | 0.0 | 2.25 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 0.06 Other | | 0.08211 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5963 ave 5963 max 5963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 1587225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587225 -380.27235 -380.27235 -23.825609 -86.621483 -12.449207 27.593863 -380.27235 0 1587300 -380.27238 -380.27238 -4.8618729 -2.6640789 -4.3501509 -7.5713889 -380.27238 0 1587400 -380.27238 -380.27238 1.8519786 1.2447861 1.4122285 2.8989211 -380.27238 0 1587500 -380.27238 -380.27238 -0.17100985 -0.23388858 -0.27075582 -0.0083851448 -380.27238 0 1587600 -380.27238 -380.27238 0.0068413155 0.01791177 0.0091552534 -0.0065430765 -380.27238 0 1587700 -380.27238 -380.27238 -0.074951317 -0.065070784 -0.075064388 -0.084718778 -380.27238 0 1587800 -380.27238 -380.27238 -0.0001222616 0.00038922661 -0.00065987335 -9.6138053e-05 -380.27238 0 1587900 -380.27238 -380.27238 -4.427985e-05 -4.742107e-05 -3.2995164e-05 -5.2423316e-05 -380.27238 0 1588000 -380.27238 -380.27238 -1.467666e-08 -2.7996719e-08 -1.0712944e-08 -5.3203169e-09 -380.27238 0 1588066 -380.27238 -380.27238 1.6919499e-07 1.1456605e-07 2.1360334e-07 1.7941559e-07 -380.27238 0 Loop time of 1.51453 on 1 procs for 841 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.272351013 -380.272381221 -380.272381221 Force two-norm initial, final = 0.0814474 2.63767e-10 Force max component initial, final = 0.0756686 1.8659e-10 Final line search alpha, max atom move = 1 1.8659e-10 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.365 | 1.365 | 1.365 | 0.0 | 90.12 Neigh | 0.011138 | 0.011138 | 0.011138 | 0.0 | 0.74 Comm | 0.033851 | 0.033851 | 0.033851 | 0.0 | 2.24 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00090766 | 0.00090766 | 0.00090766 | 0.0 | 0.06 Other | | 0.1035 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1588066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588066 -380.28511 -380.28511 -52.222416 127.57377 -97.360898 -186.88012 -380.28511 0 1588100 -380.28527 -380.28527 9.1039499 21.124801 9.1648646 -2.9778154 -380.28527 0 1588200 -380.28528 -380.28528 0.6529783 0.57341435 -1.8791787 3.2646993 -380.28528 0 1588300 -380.28528 -380.28528 -0.090549499 -0.16929653 -0.18499667 0.082644701 -380.28528 0 1588400 -380.28528 -380.28528 -0.010530779 0.0081119786 -0.0019073342 -0.03779698 -380.28528 0 1588500 -380.28528 -380.28528 0.0020423128 0.0051800278 0.0014233494 -0.00047643889 -380.28528 0 1588600 -380.28528 -380.28528 2.0349806e-05 9.2218485e-05 1.1803974e-05 -4.2973041e-05 -380.28528 0 1588700 -380.28528 -380.28528 1.919675e-06 3.4985641e-06 8.7726733e-07 1.3831937e-06 -380.28528 0 1588800 -380.28528 -380.28528 -3.1950114e-08 -1.0024229e-08 -4.6244075e-08 -3.9582038e-08 -380.28528 0 1588857 -380.28528 -380.28528 -7.8127992e-09 -2.2487469e-08 -7.1789788e-09 6.2280502e-09 -380.28528 0 Loop time of 1.39388 on 1 procs for 791 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.285114312 -380.285284066 -380.285284066 Force two-norm initial, final = 0.218767 2.15369e-11 Force max component initial, final = 0.163247 1.96411e-11 Final line search alpha, max atom move = 1 1.96411e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.252 | 1.252 | 1.252 | 0.0 | 89.82 Neigh | 0.015769 | 0.015769 | 0.015769 | 0.0 | 1.13 Comm | 0.031085 | 0.031085 | 0.031085 | 0.0 | 2.23 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.06 Other | | 0.09403 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 1588857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588857 -380.31964 -380.31964 -90.485159 286.04955 -178.66278 -378.84225 -380.31964 0 1588900 -380.3202 -380.3202 -33.318267 -43.837102 -20.002598 -36.1151 -380.3202 0 1589000 -380.32022 -380.32022 0.74252379 0.13087732 -1.3868266 3.4835206 -380.32022 0 1589100 -380.32023 -380.32023 1.6784681 1.6865495 2.2231494 1.1257054 -380.32023 0 1589200 -380.32023 -380.32023 -0.10492671 0.59882182 0.35055945 -1.2641614 -380.32023 0 1589300 -380.32023 -380.32023 0.0023960007 -0.026639532 0.0094205937 0.024406941 -380.32023 0 1589400 -380.32023 -380.32023 0.00055304939 -0.0040771515 0.0044448782 0.0012914214 -380.32023 0 1589500 -380.32023 -380.32023 -0.00038723728 -0.00029673017 -0.00029564029 -0.00056934139 -380.32023 0 1589600 -380.32023 -380.32023 0.000159668 5.5040392e-05 0.00026474964 0.00015921397 -380.32023 0 1589700 -380.32023 -380.32023 -4.1592475e-10 -2.547787e-09 2.5357482e-10 1.0464379e-09 -380.32023 0 1589762 -380.32023 -380.32023 3.1236335e-09 4.3545285e-09 5.2699205e-09 -2.5354844e-10 -380.32023 0 Loop time of 1.61892 on 1 procs for 905 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.319638833 -380.320226285 -380.320226285 Force two-norm initial, final = 0.448985 6.72836e-12 Force max component initial, final = 0.330917 4.6032e-12 Final line search alpha, max atom move = 1 4.6032e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4432 | 1.4432 | 1.4432 | 0.0 | 89.15 Neigh | 0.030704 | 0.030704 | 0.030704 | 0.0 | 1.90 Comm | 0.036364 | 0.036364 | 0.036364 | 0.0 | 2.25 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.01 Modify | 0.00096035 | 0.00096035 | 0.00096035 | 0.0 | 0.06 Other | | 0.1074 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 1589762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589762 -380.37075 -380.37075 -183.48579 262.27467 -262.60445 -550.1276 -380.37075 0 1589800 -380.37182 -380.37182 17.117391 63.163686 35.786857 -47.598369 -380.37182 0 1589900 -380.37192 -380.37192 -0.20411025 2.3130617 2.9897935 -5.915186 -380.37192 0 1590000 -380.37192 -380.37192 -2.0102786 -1.9784266 -1.7227711 -2.3296382 -380.37192 0 1590100 -380.37192 -380.37192 0.2776622 0.67117591 0.94393721 -0.78212651 -380.37192 0 1590200 -380.37192 -380.37192 -0.0027786944 0.011976838 -0.029180813 0.0088678918 -380.37192 0 1590300 -380.37192 -380.37192 -0.00018470392 -0.00061128552 0.00034956297 -0.0002923892 -380.37192 0 1590320 -380.37192 -380.37192 -7.0330184e-05 0.00025554873 0.00041407154 -0.00088061082 -380.37192 0 Loop time of 1.02329 on 1 procs for 558 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.370746227 -380.371918865 -380.371918865 Force two-norm initial, final = 0.58923 9.71126e-07 Force max component initial, final = 0.480493 7.69231e-07 Final line search alpha, max atom move = 1 7.69231e-07 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86793 | 0.86793 | 0.86793 | 0.0 | 84.82 Neigh | 0.065866 | 0.065866 | 0.065866 | 0.0 | 6.44 Comm | 0.024813 | 0.024813 | 0.024813 | 0.0 | 2.42 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.06 Other | | 0.06397 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35954 ave 35954 max 35954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35954 Ave neighs/atom = 309.948 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 : 1590320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590320 -380.43364 -380.43364 -287.82158 129.67391 -343.60104 -649.53762 -380.43364 0 1590400 -380.43513 -380.43513 13.06397 23.993371 2.1148597 13.083679 -380.43513 0 1590500 -380.43517 -380.43517 -3.2064205 -5.0555738 -1.4934734 -3.0702143 -380.43517 0 1590600 -380.43517 -380.43517 -2.5782025 -1.9374234 -4.1487097 -1.6484744 -380.43517 0 1590700 -380.43517 -380.43517 0.31737422 -0.84634535 0.39412273 1.4043453 -380.43517 0 1590800 -380.43517 -380.43517 0.20440897 0.010941436 0.085430702 0.51685477 -380.43517 0 1590900 -380.43517 -380.43517 0.010477381 0.050092177 0.052864637 -0.071524669 -380.43517 0 1590902 -380.43517 -380.43517 0.079686313 0.029054407 0.013222693 0.19678184 -380.43517 0 Loop time of 1.10484 on 1 procs for 582 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.433644358 -380.435170469 -380.435170469 Force two-norm initial, final = 0.663676 0.000197775 Force max component initial, final = 0.567231 0.000171857 Final line search alpha, max atom move = 1 0.000171857 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93238 | 0.93238 | 0.93238 | 0.0 | 84.39 Neigh | 0.075738 | 0.075738 | 0.075738 | 0.0 | 6.86 Comm | 0.026906 | 0.026906 | 0.026906 | 0.0 | 2.44 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.06 Other | | 0.069 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 Neighbor list builds = 108 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1590902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590902 -380.50063 -380.50063 -308.29537 75.906389 -411.56493 -589.22757 -380.50063 0 1591000 -380.50176 -380.50176 -0.47538935 0.52187772 0.045443536 -1.9934893 -380.50176 0 1591100 -380.50176 -380.50176 -2.0558529 -4.5978634 -2.8710284 1.3013331 -380.50176 0 1591200 -380.50176 -380.50176 0.25060641 -0.2757703 0.17018852 0.857401 -380.50176 0 1591300 -380.50176 -380.50176 -0.076632521 0.09751537 -0.17620765 -0.15120529 -380.50176 0 1591400 -380.50176 -380.50176 -0.0042628721 -0.0030606308 -0.0047885978 -0.0049393875 -380.50176 0 1591500 -380.50176 -380.50176 -3.5766697e-05 -9.28735e-05 3.3525054e-05 -4.7951644e-05 -380.50176 0 1591574 -380.50176 -380.50176 1.6004642e-06 1.1471904e-06 1.1579922e-06 2.49621e-06 -380.50176 0 Loop time of 1.22576 on 1 procs for 672 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.500628796 -380.501759893 -380.501759893 Force two-norm initial, final = 0.640696 2.72199e-09 Force max component initial, final = 0.514451 2.17944e-09 Final line search alpha, max atom move = 1 2.17944e-09 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0755 | 1.0755 | 1.0755 | 0.0 | 87.74 Neigh | 0.04221 | 0.04221 | 0.04221 | 0.0 | 3.44 Comm | 0.027999 | 0.027999 | 0.027999 | 0.0 | 2.28 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.01 Modify | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 0.06 Other | | 0.0792 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 1591574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591574 -380.55971 -380.55971 -213.96556 180.7825 -437.81611 -384.86306 -380.55971 0 1591600 -380.56013 -380.56013 -0.97479667 -3.1082167 8.2329411 -8.0491144 -380.56013 0 1591700 -380.56016 -380.56016 3.1067038 1.3635819 3.9865924 3.9699372 -380.56016 0 1591800 -380.56016 -380.56016 -0.030808051 -0.036849323 -0.27432066 0.21874583 -380.56016 0 1591824 -380.56016 -380.56016 -0.074219483 -0.068442529 -0.1178432 -0.036372716 -380.56016 0 Loop time of 0.463293 on 1 procs for 250 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 = -380.559709218 -380.560164134 -380.560164134 Force two-norm initial, final = 0.536666 0.000143015 Force max component initial, final = 0.382174 0.000102877 Final line search alpha, max atom move = 1 0.000102877 Iterations, force evaluations = 250 500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39639 | 0.39639 | 0.39639 | 0.0 | 85.56 Neigh | 0.026495 | 0.026495 | 0.026495 | 0.0 | 5.72 Comm | 0.010988 | 0.010988 | 0.010988 | 0.0 | 2.37 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.02 Modify | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.06 Other | | 0.02906 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1591824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591824 -380.59945 -380.59945 -68.091262 380.58095 -412.79294 -172.06179 -380.59945 0 1591900 -380.59963 -380.59963 -0.91261443 -1.7465478 0.51165488 -1.5029503 -380.59963 0 1592000 -380.59964 -380.59964 1.7233372 2.0109062 1.5231055 1.636 -380.59964 0 1592100 -380.59964 -380.59964 0.2704902 -0.049330106 -0.016645887 0.87744658 -380.59964 0 1592200 -380.59964 -380.59964 0.52736292 0.30974325 0.6329236 0.6394219 -380.59964 0 1592300 -380.59964 -380.59964 0.0041336388 -0.055701794 -0.1815803 0.24968301 -380.59964 0 1592400 -380.59964 -380.59964 0.0013474723 0.0016884615 0.0010396918 0.0013142637 -380.59964 0 1592500 -380.59964 -380.59964 -0.00044913224 -0.00055345434 -0.00031618937 -0.000477753 -380.59964 0 1592600 -380.59964 -380.59964 2.8392378e-07 2.4063666e-07 2.7103328e-07 3.401014e-07 -380.59964 0 1592646 -380.59964 -380.59964 1.4069491e-08 2.0057664e-07 9.0579981e-09 -1.6742616e-07 -380.59964 0 Loop time of 1.41718 on 1 procs for 822 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.599453356 -380.599635877 -380.599635877 Force two-norm initial, final = 0.513126 2.30414e-10 Force max component initial, final = 0.360281 1.74996e-10 Final line search alpha, max atom move = 1 1.74996e-10 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2782 | 1.2782 | 1.2782 | 0.0 | 90.19 Neigh | 0.014654 | 0.014654 | 0.014654 | 0.0 | 1.03 Comm | 0.030841 | 0.030841 | 0.030841 | 0.0 | 2.18 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00092077 | 0.00092077 | 0.00092077 | 0.0 | 0.06 Other | | 0.09237 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1592646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592646 -380.61412 -380.61412 72.159135 556.26859 -362.72146 22.930273 -380.61412 0 1592700 -380.61429 -380.61429 2.6022532 6.0877167 0.194312 1.5247309 -380.61429 0 1592800 -380.61429 -380.61429 2.0748684 1.5098375 8.9807558 -4.2659881 -380.61429 0 1592900 -380.61429 -380.61429 0.34702374 0.48944248 0.2746974 0.27693134 -380.61429 0 1592913 -380.61429 -380.61429 0.066799028 0.080918461 0.11329077 0.0061878539 -380.61429 0 Loop time of 0.499792 on 1 procs for 267 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.614121885 -380.614291516 -380.614291516 Force two-norm initial, final = 0.580137 0.000149988 Force max component initial, final = 0.485483 9.89112e-05 Final line search alpha, max atom move = 1 9.89112e-05 Iterations, force evaluations = 267 534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44451 | 0.44451 | 0.44451 | 0.0 | 88.94 Neigh | 0.010473 | 0.010473 | 0.010473 | 0.0 | 2.10 Comm | 0.01133 | 0.01133 | 0.01133 | 0.0 | 2.27 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00031757 | 0.00031757 | 0.00031757 | 0.0 | 0.06 Other | | 0.0331 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 1592913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592913 -380.60214 -380.60214 182.28547 645.67114 -307.86087 209.04614 -380.60214 0 1593000 -380.60244 -380.60244 -7.8352147 -6.9846444 -5.6356785 -10.885321 -380.60244 0 1593100 -380.60244 -380.60244 -3.7783082 -3.9528462 -5.7076996 -1.6743787 -380.60244 0 1593200 -380.60244 -380.60244 -0.46775217 -0.067518152 -0.263401 -1.0723374 -380.60244 0 1593300 -380.60244 -380.60244 0.0098080735 0.012535719 0.003417763 0.013470738 -380.60244 0 1593400 -380.60244 -380.60244 0.031814644 0.046532815 0.026872669 0.022038448 -380.60244 0 1593500 -380.60244 -380.60244 0.0016142464 0.0010001949 0.0020629567 0.0017795877 -380.60244 0 1593577 -380.60244 -380.60244 -3.6184664e-05 -0.00018754128 7.755678e-05 1.4305049e-06 -380.60244 0 Loop time of 1.18682 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 = -380.602138657 -380.602441092 -380.602441092 Force two-norm initial, final = 0.651564 2.98213e-07 Force max component initial, final = 0.563535 1.63639e-07 Final line search alpha, max atom move = 1 1.63639e-07 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0562 | 1.0562 | 1.0562 | 0.0 | 89.00 Neigh | 0.026047 | 0.026047 | 0.026047 | 0.0 | 2.19 Comm | 0.026294 | 0.026294 | 0.026294 | 0.0 | 2.22 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.06 Other | | 0.07738 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 1593577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593577 -380.56396 -380.56396 234.3502 604.75912 -267.41854 365.71002 -380.56396 0 1593600 -380.56445 -380.56445 -9.6290927 -2.9613891 -22.685726 -3.2401629 -380.56445 0 1593700 -380.5645 -380.5645 0.19496363 -0.14588297 -0.57552264 1.3062965 -380.5645 0 1593800 -380.5645 -380.5645 0.16161711 0.22856405 0.091664755 0.16462252 -380.5645 0 1593900 -380.5645 -380.5645 0.017002649 0.0037420937 0.0118077 0.035458155 -380.5645 0 1593938 -380.5645 -380.5645 -0.0087288164 -0.010416099 -0.0063111276 -0.0094592224 -380.5645 0 Loop time of 0.678096 on 1 procs for 361 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 = -380.563956054 -380.564503066 -380.564503066 Force two-norm initial, final = 0.662558 2.90566e-05 Force max component initial, final = 0.527894 9.09061e-06 Final line search alpha, max atom move = 1 9.09061e-06 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58615 | 0.58615 | 0.58615 | 0.0 | 86.44 Neigh | 0.032335 | 0.032335 | 0.032335 | 0.0 | 4.77 Comm | 0.015775 | 0.015775 | 0.015775 | 0.0 | 2.33 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00037742 | 0.00037742 | 0.00037742 | 0.0 | 0.06 Other | | 0.04336 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1593938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593938 -380.50039 -380.50039 206.22304 424.6137 -268.05549 462.1109 -380.50039 0 1594000 -380.50115 -380.50115 17.936572 10.069062 19.12593 24.614724 -380.50115 0 1594100 -380.50115 -380.50115 -2.0342257 -2.6655918 -2.7175916 -0.71949378 -380.50115 0 1594200 -380.50115 -380.50115 0.24700562 -0.40738966 0.88036994 0.2680366 -380.50115 0 1594300 -380.50115 -380.50115 0.004277652 -0.00022400525 -0.0077463531 0.020803315 -380.50115 0 1594400 -380.50115 -380.50115 -5.9543684e-05 -0.00054329253 0.00083493106 -0.00047026959 -380.50115 0 1594500 -380.50115 -380.50115 -1.0628244e-05 -6.9271744e-06 6.6970536e-06 -3.1654611e-05 -380.50115 0 1594600 -380.50115 -380.50115 -3.096261e-07 -4.8082774e-07 -1.0892398e-07 -3.3912657e-07 -380.50115 0 1594700 -380.50115 -380.50115 -4.8780257e-10 -2.9988281e-09 1.0077605e-09 5.2765984e-10 -380.50115 0 1594773 -380.50115 -380.50115 5.2896042e-11 -2.7337028e-09 1.1966234e-09 1.6957674e-09 -380.50115 0 Loop time of 1.48887 on 1 procs for 835 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 = -380.500389735 -380.501152633 -380.501152633 Force two-norm initial, final = 0.600942 3.32738e-12 Force max component initial, final = 0.403446 2.3865e-12 Final line search alpha, max atom move = 1 2.3865e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3146 | 1.3146 | 1.3146 | 0.0 | 88.29 Neigh | 0.04289 | 0.04289 | 0.04289 | 0.0 | 2.88 Comm | 0.033355 | 0.033355 | 0.033355 | 0.0 | 2.24 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.01 Modify | 0.00090504 | 0.00090504 | 0.00090504 | 0.0 | 0.06 Other | | 0.09698 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1594773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594773 -380.41192 -380.41192 146.09842 197.28035 -271.10519 512.1201 -380.41192 0 1594800 -380.41276 -380.41276 -1.3224044 -42.373257 -26.941585 65.347629 -380.41276 0 1594900 -380.41283 -380.41283 1.5487828 1.8407673 1.3665252 1.439056 -380.41283 0 1595000 -380.41283 -380.41283 0.42367611 -0.46521665 -0.42913938 2.1653844 -380.41283 0 1595100 -380.41283 -380.41283 0.019206193 -0.095473794 -0.036923004 0.19001538 -380.41283 0 1595200 -380.41283 -380.41283 -0.25878817 -0.93961247 -0.022250276 0.18549824 -380.41283 0 1595300 -380.41283 -380.41283 -0.029337376 0.0084947536 -0.04181862 -0.054688261 -380.41283 0 1595400 -380.41283 -380.41283 -0.00058046641 0.00012458196 -0.00069727724 -0.0011687039 -380.41283 0 1595500 -380.41283 -380.41283 7.7859808e-05 -0.00042435127 -0.00034485642 0.0010027871 -380.41283 0 1595600 -380.41283 -380.41283 3.5984847e-08 -6.2909886e-09 1.1852418e-07 -4.2786463e-09 -380.41283 0 1595651 -380.41283 -380.41283 -2.0831109e-09 3.2004857e-09 -4.8926729e-09 -4.5571455e-09 -380.41283 0 Loop time of 1.51662 on 1 procs for 878 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.411919637 -380.412833907 -380.412833907 Force two-norm initial, final = 0.54185 1.00435e-11 Force max component initial, final = 0.447178 4.27372e-12 Final line search alpha, max atom move = 1 4.27372e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3636 | 1.3636 | 1.3636 | 0.0 | 89.91 Neigh | 0.020195 | 0.020195 | 0.020195 | 0.0 | 1.33 Comm | 0.033222 | 0.033222 | 0.033222 | 0.0 | 2.19 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00095367 | 0.00095367 | 0.00095367 | 0.0 | 0.06 Other | | 0.09843 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 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 : 1595651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595651 -380.30072 -380.30072 100.60518 -1.671724 -240.56046 544.04772 -380.30072 0 1595700 -380.30179 -380.30179 -6.4140485 -0.20725686 -11.123397 -7.9114915 -380.30179 0 1595800 -380.30183 -380.30183 -1.3083166 -2.5639887 0.66478925 -2.0257503 -380.30183 0 1595900 -380.30183 -380.30183 -0.48899256 -0.36347033 -1.0256641 -0.077843286 -380.30183 0 1596000 -380.30183 -380.30183 0.0013719586 0.022492422 0.058622304 -0.07699885 -380.30183 0 1596100 -380.30183 -380.30183 -1.6080745e-05 -4.2006432e-05 -8.6545718e-05 8.0309916e-05 -380.30183 0 1596200 -380.30183 -380.30183 -3.8092735e-08 -2.4469034e-08 -2.3209511e-08 -6.6599661e-08 -380.30183 0 1596300 -380.30183 -380.30183 4.5365511e-09 1.3325968e-09 1.6586804e-08 -4.3097474e-09 -380.30183 0 1596309 -380.30183 -380.30183 -4.1083065e-10 -1.0958845e-09 -1.4618558e-09 1.3252483e-09 -380.30183 0 Loop time of 1.18429 on 1 procs for 658 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.300723848 -380.301828236 -380.301828236 Force two-norm initial, final = 0.529389 3.06961e-12 Force max component initial, final = 0.475117 1.27697e-12 Final line search alpha, max atom move = 1 1.27697e-12 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0366 | 1.0366 | 1.0366 | 0.0 | 87.53 Neigh | 0.044202 | 0.044202 | 0.044202 | 0.0 | 3.73 Comm | 0.02709 | 0.02709 | 0.02709 | 0.0 | 2.29 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.05 Other | | 0.07558 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 1596309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596309 -380.17084 -380.17084 58.829101 -179.84809 -208.31031 564.64571 -380.17084 0 1596400 -380.17226 -380.17226 -11.230831 -6.9184795 -29.361746 2.5877323 -380.17226 0 1596500 -380.17227 -380.17227 0.84175903 2.3779352 -2.0168145 2.1641564 -380.17227 0 1596600 -380.17227 -380.17227 -0.21074938 -0.1330435 -0.18819012 -0.31101451 -380.17227 0 1596700 -380.17227 -380.17227 -0.081255286 -0.21294652 0.0027238153 -0.033543156 -380.17227 0 1596744 -380.17227 -380.17227 -0.014870325 -0.038150623 0.0046850702 -0.011145421 -380.17227 0 Loop time of 0.820441 on 1 procs for 435 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.170836291 -380.172266204 -380.172266204 Force two-norm initial, final = 0.56159 3.65933e-05 Force max component initial, final = 0.493155 3.33283e-05 Final line search alpha, max atom move = 1 3.33283e-05 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69072 | 0.69072 | 0.69072 | 0.0 | 84.19 Neigh | 0.058647 | 0.058647 | 0.058647 | 0.0 | 7.15 Comm | 0.01966 | 0.01966 | 0.01966 | 0.0 | 2.40 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.01 Modify | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.05 Other | | 0.05086 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1596744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596744 -380.02712 -380.02712 11.420755 -357.87018 -191.28699 583.41943 -380.02712 0 1596800 -380.02906 -380.02906 3.6874517 -9.0676907 23.460787 -3.3307413 -380.02906 0 1596900 -380.02913 -380.02913 2.9331966 -2.7192591 6.1631012 5.3557476 -380.02913 0 1597000 -380.02913 -380.02913 0.14094031 -0.50346849 0.025371574 0.90091786 -380.02913 0 1597100 -380.02913 -380.02913 -1.0778926 -2.3896885 -0.51191064 -0.33207861 -380.02913 0 1597200 -380.02913 -380.02913 -0.19681146 -0.4265631 -0.16978239 0.0059110977 -380.02913 0 1597300 -380.02913 -380.02913 -0.0016160425 -0.005384651 0.0092049798 -0.0086684564 -380.02913 0 1597400 -380.02913 -380.02913 -3.2672214e-06 -3.2409599e-07 7.1782767e-06 -1.6655845e-05 -380.02913 0 1597500 -380.02913 -380.02913 2.3662378e-08 6.3975912e-08 1.0989255e-07 -1.0288133e-07 -380.02913 0 1597533 -380.02913 -380.02913 8.7781576e-08 9.0685667e-08 -2.9809412e-08 2.0246847e-07 -380.02913 0 Loop time of 1.45411 on 1 procs for 789 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.027123611 -380.0291278 -380.0291278 Force two-norm initial, final = 0.637305 1.99197e-10 Force max component initial, final = 0.509596 1.76798e-10 Final line search alpha, max atom move = 1 1.76798e-10 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2711 | 1.2711 | 1.2711 | 0.0 | 87.41 Neigh | 0.053704 | 0.053704 | 0.053704 | 0.0 | 3.69 Comm | 0.033454 | 0.033454 | 0.033454 | 0.0 | 2.30 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.01 Modify | 0.00083208 | 0.00083208 | 0.00083208 | 0.0 | 0.06 Other | | 0.09485 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1597533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597533 -379.87531 -379.87531 -7.9971467 -455.48801 -160.20198 591.69855 -379.87531 0 1597600 -379.87793 -379.87793 -2.3679732 4.9777715 -7.393317 -4.6883742 -379.87793 0 1597700 -379.87799 -379.87799 -5.7304706 -7.5297856 -1.8402568 -7.8213693 -379.87799 0 1597800 -379.87799 -379.87799 1.271895 2.3552524 -7.6786655 9.1390981 -379.87799 0 1597900 -379.87799 -379.87799 0.025000284 -0.042249102 0.071340119 0.045909835 -379.87799 0 1598000 -379.87799 -379.87799 -0.00011752604 0.00093885965 0.0010838314 -0.0023752692 -379.87799 0 1598100 -379.87799 -379.87799 -1.8948407e-06 -2.2017882e-06 -2.0314597e-06 -1.4512742e-06 -379.87799 0 1598200 -379.87799 -379.87799 -1.2802913e-08 1.9926732e-07 -2.9270901e-07 5.503295e-08 -379.87799 0 1598279 -379.87799 -379.87799 -2.9334202e-09 -1.1531189e-09 -1.7962781e-09 -5.8508637e-09 -379.87799 0 Loop time of 1.38715 on 1 procs for 746 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.875312902 -379.877993538 -379.877993538 Force two-norm initial, final = 0.687902 6.7961e-12 Force max component initial, final = 0.51687 5.10945e-12 Final line search alpha, max atom move = 1 5.10945e-12 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1903 | 1.1903 | 1.1903 | 0.0 | 85.81 Neigh | 0.076631 | 0.076631 | 0.076631 | 0.0 | 5.52 Comm | 0.032426 | 0.032426 | 0.032426 | 0.0 | 2.34 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00078678 | 0.00078678 | 0.00078678 | 0.0 | 0.06 Other | | 0.08682 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 Neighbor list builds = 103 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 : 1598279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598279 -379.72301 -379.72301 31.319455 -407.97764 -91.778889 593.71489 -379.72301 0 1598300 -379.72601 -379.72601 -231.28655 -148.52015 -303.41131 -241.9282 -379.72601 0 1598400 -379.72629 -379.72629 -2.4116373 -3.6065018 -1.51703 -2.1113802 -379.72629 0 1598500 -379.7263 -379.7263 -0.69043293 0.13838806 -0.388882 -1.8208049 -379.7263 0 1598600 -379.7263 -379.7263 -0.001447298 -0.00066704695 -0.0021818456 -0.0014930016 -379.7263 0 1598700 -379.7263 -379.7263 -5.9597624e-07 -4.6780171e-06 6.9843248e-06 -4.0942365e-06 -379.7263 0 1598800 -379.7263 -379.7263 1.2176614e-07 9.2286258e-08 1.9782851e-07 7.5183637e-08 -379.7263 0 1598866 -379.7263 -379.7263 3.0855482e-09 4.1868268e-09 2.4614732e-09 2.6083445e-09 -379.7263 0 Loop time of 1.05035 on 1 procs for 587 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.723007841 -379.726296665 -379.726296665 Force two-norm initial, final = 0.660784 6.03014e-12 Force max component initial, final = 0.518689 3.65956e-12 Final line search alpha, max atom move = 1 3.65956e-12 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90864 | 0.90864 | 0.90864 | 0.0 | 86.51 Neigh | 0.050602 | 0.050602 | 0.050602 | 0.0 | 4.82 Comm | 0.024569 | 0.024569 | 0.024569 | 0.0 | 2.34 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.06 Other | | 0.06582 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 1598866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598866 -379.57901 -379.57901 95.25795 -296.30734 -16.427344 598.50854 -379.57901 0 1598900 -379.58255 -379.58255 -41.379122 26.944789 -99.245175 -51.836981 -379.58255 0 1599000 -379.58271 -379.58271 -4.6549393 1.4886681 7.6968833 -23.150369 -379.58271 0 1599100 -379.58274 -379.58274 0.44126181 2.6009523 -5.9856492 4.7084823 -379.58274 0 1599200 -379.58275 -379.58275 -0.81098257 0.48663704 -1.7485613 -1.1710235 -379.58275 0 1599300 -379.58275 -379.58275 0.83880276 0.41926877 1.557944 0.53919549 -379.58275 0 1599400 -379.58275 -379.58275 0.53004684 0.50298683 0.66145844 0.42569525 -379.58275 0 1599500 -379.58275 -379.58275 -0.28158037 -0.34651794 -0.26933373 -0.22888946 -379.58275 0 1599600 -379.58275 -379.58275 0.00079395023 0.014051243 -0.0021210418 -0.0095483508 -379.58275 0 1599700 -379.58275 -379.58275 -0.00057659238 -0.00091560144 -0.00071536519 -9.8810526e-05 -379.58275 0 1599800 -379.58275 -379.58275 5.8941354e-05 6.9544002e-05 5.0406354e-05 5.6873705e-05 -379.58275 0 1599900 -379.58275 -379.58275 -1.6505964e-06 -3.8926153e-06 2.5165584e-06 -3.5757324e-06 -379.58275 0 1599976 -379.58275 -379.58275 7.0903224e-09 -1.816478e-07 2.4469883e-07 -4.178007e-08 -379.58275 0 Loop time of 2.14864 on 1 procs for 1110 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.57901263 -379.582745894 -379.582745894 Force two-norm initial, final = 0.6143 2.88808e-10 Force max component initial, final = 0.522975 2.13856e-10 Final line search alpha, max atom move = 1 2.13856e-10 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8034 | 1.8034 | 1.8034 | 0.0 | 83.93 Neigh | 0.15636 | 0.15636 | 0.15636 | 0.0 | 7.28 Comm | 0.052273 | 0.052273 | 0.052273 | 0.0 | 2.43 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.01 Modify | 0.0012393 | 0.0012393 | 0.0012393 | 0.0 | 0.06 Other | | 0.1351 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 Neighbor list builds = 217 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1599976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599976 -379.45202 -379.45202 157.24212 -185.92511 45.962536 611.68892 -379.45202 0 1600000 -379.45549 -379.45549 20.469574 -9.6990055 129.55997 -58.452241 -379.45549 0 1600100 -379.45597 -379.45597 -5.3748141 -6.237069 -2.9554208 -6.9319527 -379.45597 0 1600200 -379.45597 -379.45597 -1.471036 -0.90330736 -2.2241785 -1.2856221 -379.45597 0 1600300 -379.45597 -379.45597 -0.096272155 -0.041736916 -0.15417241 -0.092907142 -379.45597 0 1600304 -379.45597 -379.45597 -0.029218457 -0.10807244 0.038427239 -0.018010173 -379.45597 0 Loop time of 0.617633 on 1 procs for 328 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.452017852 -379.455967747 -379.455967747 Force two-norm initial, final = 0.590192 0.000104706 Force max component initial, final = 0.534648 9.45143e-05 Final line search alpha, max atom move = 1 9.45143e-05 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51835 | 0.51835 | 0.51835 | 0.0 | 83.93 Neigh | 0.045409 | 0.045409 | 0.045409 | 0.0 | 7.35 Comm | 0.015048 | 0.015048 | 0.015048 | 0.0 | 2.44 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.06 Other | | 0.03838 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 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 : 1600304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600304 -379.34919 -379.34919 196.1881 -123.44407 89.724296 622.28407 -379.34919 0 1600400 -379.35298 -379.35298 -10.610653 -26.736378 5.7026783 -10.79826 -379.35298 0 1600500 -379.35299 -379.35299 -2.5205358 -5.4749857 -4.0643915 1.9777698 -379.35299 0 1600600 -379.353 -379.353 -1.3756461 -2.1728633 -0.2401476 -1.7139275 -379.353 0 1600700 -379.353 -379.353 -0.1363533 0.31337593 -0.39812823 -0.3243076 -379.353 0 1600800 -379.353 -379.353 0.0022512932 0.0027277282 0.00043999414 0.0035861572 -379.353 0 1600900 -379.353 -379.353 6.4545948e-06 -5.2699208e-05 -8.1487514e-05 0.00015355051 -379.353 0 1601000 -379.353 -379.353 -1.7033447e-06 -1.7842459e-06 -1.4256093e-06 -1.9001787e-06 -379.353 0 1601100 -379.353 -379.353 -5.430508e-08 2.2311731e-07 -3.9775665e-07 1.1724105e-08 -379.353 0 1601167 -379.353 -379.353 -7.9511171e-09 -4.1077584e-09 -9.8361458e-09 -9.9094472e-09 -379.353 0 Loop time of 1.52331 on 1 procs for 863 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.349191328 -379.35299725 -379.35299725 Force two-norm initial, final = 0.584402 1.84774e-11 Force max component initial, final = 0.544125 8.66462e-12 Final line search alpha, max atom move = 1 8.66462e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3402 | 1.3402 | 1.3402 | 0.0 | 87.98 Neigh | 0.049657 | 0.049657 | 0.049657 | 0.0 | 3.26 Comm | 0.034682 | 0.034682 | 0.034682 | 0.0 | 2.28 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00088358 | 0.00088358 | 0.00088358 | 0.0 | 0.06 Other | | 0.0977 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35855 ave 35855 max 35855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35855 Ave neighs/atom = 309.095 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 : 1601167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601167 -379.27364 -379.27364 160.74534 -207.22063 110.08308 579.37358 -379.27364 0 1601200 -379.27609 -379.27609 32.675973 19.317132 31.009903 47.700882 -379.27609 0 1601300 -379.27649 -379.27649 -4.7916554 1.9548014 -8.5655982 -7.7641694 -379.27649 0 1601400 -379.27649 -379.27649 0.29695234 0.15856858 0.86176234 -0.12947391 -379.27649 0 1601500 -379.27649 -379.27649 -0.10145381 -0.63173963 0.1681181 0.15926009 -379.27649 0 1601600 -379.27649 -379.27649 0.0030967369 -0.020852583 0.015738676 0.014404118 -379.27649 0 1601700 -379.27649 -379.27649 0.016950246 0.017827294 0.013767792 0.019255652 -379.27649 0 1601778 -379.27649 -379.27649 6.8933377e-06 6.178056e-05 0.00010673866 -0.00014783921 -379.27649 0 Loop time of 1.13062 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 = -379.273643162 -379.276494538 -379.276494538 Force two-norm initial, final = 0.561742 2.00762e-07 Force max component initial, final = 0.506843 1.29322e-07 Final line search alpha, max atom move = 1 1.29322e-07 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9702 | 0.9702 | 0.9702 | 0.0 | 85.81 Neigh | 0.060016 | 0.060016 | 0.060016 | 0.0 | 5.31 Comm | 0.026868 | 0.026868 | 0.026868 | 0.0 | 2.38 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.06 Other | | 0.07275 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 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 : 1601778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601778 -379.22181 -379.22181 56.187866 -385.02107 98.156802 455.42787 -379.22181 0 1601800 -379.22291 -379.22291 -1.0354762 -59.003846 -18.01927 73.916688 -379.22291 0 1601900 -379.22327 -379.22327 1.0605399 0.7958939 1.9266043 0.45912155 -379.22327 0 1602000 -379.22327 -379.22327 -0.19459291 -0.48024511 -0.028740497 -0.074793141 -379.22327 0 1602100 -379.22327 -379.22327 0.090934622 0.10496462 0.01602081 0.15181844 -379.22327 0 1602200 -379.22327 -379.22327 -0.0072611063 0.0072066262 -0.027105357 -0.001884588 -379.22327 0 1602300 -379.22327 -379.22327 1.1805401e-06 -5.7277621e-06 5.325128e-06 3.9442542e-06 -379.22327 0 1602400 -379.22327 -379.22327 2.8180248e-07 5.4909461e-07 -2.8324805e-07 5.7956088e-07 -379.22327 0 1602500 -379.22327 -379.22327 -1.9224531e-10 -1.998354e-09 5.4578946e-09 -4.0362765e-09 -379.22327 0 1602527 -379.22327 -379.22327 -2.4695781e-09 -1.6044466e-10 3.7353366e-09 -1.0983626e-08 -379.22327 0 Loop time of 1.37351 on 1 procs for 749 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.221812881 -379.223270701 -379.223270701 Force two-norm initial, final = 0.534831 1.25816e-11 Force max component initial, final = 0.398582 9.61116e-12 Final line search alpha, max atom move = 1 9.61116e-12 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1671 | 1.1671 | 1.1671 | 0.0 | 84.97 Neigh | 0.085628 | 0.085628 | 0.085628 | 0.0 | 6.23 Comm | 0.033142 | 0.033142 | 0.033142 | 0.0 | 2.41 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.06 Other | | 0.08672 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35814 ave 35814 max 35814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35814 Ave neighs/atom = 308.741 Neighbor list builds = 126 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1602527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602527 -379.19044 -379.19044 18.424375 -319.48535 51.910229 322.84824 -379.19044 0 1602600 -379.19103 -379.19103 -1.0598883 -13.576215 -3.5253172 13.921867 -379.19103 0 1602700 -379.19105 -379.19105 -0.16973819 -4.0310371 -1.1039324 4.6257549 -379.19105 0 1602800 -379.19105 -379.19105 0.032458595 0.632631 0.4545655 -0.98982072 -379.19105 0 1602900 -379.19105 -379.19105 0.10616874 0.091867122 0.075723969 0.15091514 -379.19105 0 1603000 -379.19105 -379.19105 -0.013414534 0.12351417 -0.059638232 -0.10411954 -379.19105 0 1603050 -379.19105 -379.19105 0.0050260524 0.045407027 -0.0031286608 -0.027200209 -379.19105 0 Loop time of 0.984929 on 1 procs for 523 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 = -379.190436193 -379.191051648 -379.191051648 Force two-norm initial, final = 0.402742 4.76677e-05 Force max component initial, final = 0.282625 3.97644e-05 Final line search alpha, max atom move = 1 3.97644e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79729 | 0.79729 | 0.79729 | 0.0 | 80.95 Neigh | 0.10253 | 0.10253 | 0.10253 | 0.0 | 10.41 Comm | 0.025594 | 0.025594 | 0.025594 | 0.0 | 2.60 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00053763 | 0.00053763 | 0.00053763 | 0.0 | 0.05 Other | | 0.05887 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35802 ave 35802 max 35802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35802 Ave neighs/atom = 308.638 Neighbor list builds = 145 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1603050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603050 -379.18017 -379.18017 26.616015 -95.624247 6.8767188 168.59557 -379.18017 0 1603100 -379.1803 -379.1803 9.2508476 -6.5305722 19.406094 14.877021 -379.1803 0 1603200 -379.18033 -379.18033 0.24048618 0.3366782 -0.66508913 1.0498695 -379.18033 0 1603300 -379.18033 -379.18033 -0.58436267 -0.3025469 -0.408569 -1.0419721 -379.18033 0 1603400 -379.18033 -379.18033 0.87694926 1.1436187 1.0742085 0.41302062 -379.18033 0 1603439 -379.18033 -379.18033 0.0011262838 -0.0065858543 0.0013686703 0.0085960353 -379.18033 0 Loop time of 0.743115 on 1 procs for 389 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.180173456 -379.180330808 -379.180330808 Force two-norm initial, final = 0.171139 3.34407e-05 Force max component initial, final = 0.147613 7.52578e-06 Final line search alpha, max atom move = 1 7.52578e-06 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63005 | 0.63005 | 0.63005 | 0.0 | 84.79 Neigh | 0.046858 | 0.046858 | 0.046858 | 0.0 | 6.31 Comm | 0.018063 | 0.018063 | 0.018063 | 0.0 | 2.43 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.06 Other | | 0.04762 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5946 ave 5946 max 5946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35806 ave 35806 max 35806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35806 Ave neighs/atom = 308.672 Neighbor list builds = 60 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1603439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603439 -379.1914 -379.1914 41.199089 159.09097 -16.250893 -19.242814 -379.1914 0 1603500 -379.19145 -379.19145 -0.22409362 -4.6939689 3.915604 0.10608412 -379.19145 0 1603600 -379.19146 -379.19146 -15.228195 -24.71811 -6.3264723 -14.640002 -379.19146 0 1603700 -379.19146 -379.19146 0.017317399 -0.033112821 0.038822971 0.046242045 -379.19146 0 1603800 -379.19146 -379.19146 0.0018367428 0.0015420022 0.0016156546 0.0023525717 -379.19146 0 1603900 -379.19146 -379.19146 -1.1069224e-07 1.2303061e-05 -1.4418511e-05 1.7833729e-06 -379.19146 0 1604000 -379.19146 -379.19146 1.2220373e-08 7.5974356e-09 3.8462573e-08 -9.3988882e-09 -379.19146 0 1604020 -379.19146 -379.19146 -5.6786928e-09 -9.4851681e-09 -1.0451963e-08 2.9010524e-09 -379.19146 0 Loop time of 1.02375 on 1 procs for 581 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.19140497 -379.191462655 -379.191462655 Force two-norm initial, final = 0.141692 2.34079e-11 Force max component initial, final = 0.139303 9.15245e-12 Final line search alpha, max atom move = 1 9.15245e-12 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90861 | 0.90861 | 0.90861 | 0.0 | 88.75 Neigh | 0.022598 | 0.022598 | 0.022598 | 0.0 | 2.21 Comm | 0.023477 | 0.023477 | 0.023477 | 0.0 | 2.29 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.07 Other | | 0.06827 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35826 ave 35826 max 35826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35826 Ave neighs/atom = 308.845 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 : 1604020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604020 -379.22348 -379.22348 17.698054 347.65749 -48.2759 -246.28743 -379.22348 0 1604100 -379.22391 -379.22391 3.8091603 4.9925734 2.2803508 4.1545568 -379.22391 0 1604200 -379.22391 -379.22391 3.8960162 4.7760083 2.3697881 4.5422521 -379.22391 0 1604300 -379.22392 -379.22392 -0.78587801 -2.6012132 -2.1109125 2.3544917 -379.22392 0 1604400 -379.22392 -379.22392 0.021162944 0.17093136 0.23750545 -0.34494798 -379.22392 0 1604500 -379.22392 -379.22392 -0.14509307 -0.28752144 -0.14282819 -0.0049295763 -379.22392 0 1604600 -379.22392 -379.22392 -0.03611809 -0.19826815 -0.087551348 0.17746522 -379.22392 0 1604700 -379.22392 -379.22392 0.0010794815 0.00065060592 0.001189445 0.0013983935 -379.22392 0 1604800 -379.22392 -379.22392 2.7633317e-05 3.226561e-05 3.2726751e-05 1.7907589e-05 -379.22392 0 1604900 -379.22392 -379.22392 8.1292704e-08 8.413631e-08 9.5800387e-08 6.3941416e-08 -379.22392 0 1605000 -379.22392 -379.22392 5.7590308e-09 6.277285e-09 6.924601e-09 4.0752063e-09 -379.22392 0 1605017 -379.22392 -379.22392 -9.0526396e-10 -9.8436919e-10 -1.6626036e-09 -6.8819121e-11 -379.22392 0 Loop time of 1.71218 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 = -379.223479224 -379.223918964 -379.223918964 Force two-norm initial, final = 0.377566 2.71604e-12 Force max component initial, final = 0.30442 1.45582e-12 Final line search alpha, max atom move = 1 1.45582e-12 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.534 | 1.534 | 1.534 | 0.0 | 89.60 Neigh | 0.02481 | 0.02481 | 0.02481 | 0.0 | 1.45 Comm | 0.038273 | 0.038273 | 0.038273 | 0.0 | 2.24 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.01 Modify | 0.0010488 | 0.0010488 | 0.0010488 | 0.0 | 0.06 Other | | 0.1138 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 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 : 1605017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605017 -379.27631 -379.27631 -72.248213 367.36573 -84.740982 -499.36938 -379.27631 0 1605100 -379.27786 -379.27786 2.8035969 -30.002936 9.1683757 29.245351 -379.27786 0 1605200 -379.27793 -379.27793 6.8102896 6.3305071 7.8851955 6.2151661 -379.27793 0 1605300 -379.27794 -379.27794 1.2145862 -1.5108996 -2.2609567 7.4156149 -379.27794 0 1605400 -379.27794 -379.27794 -0.041276229 1.9778812 4.9134493 -7.0151592 -379.27794 0 1605500 -379.27795 -379.27795 -0.097854402 0.12951017 -0.057724792 -0.36534858 -379.27795 0 1605600 -379.27795 -379.27795 0.016444572 0.012460104 0.013457489 0.023416124 -379.27795 0 1605700 -379.27795 -379.27795 0.0019679874 0.00089852129 0.0010781275 0.0039273135 -379.27795 0 1605800 -379.27795 -379.27795 6.8864434e-05 8.3654523e-05 5.6564946e-05 6.6373832e-05 -379.27795 0 1605900 -379.27795 -379.27795 1.0904463e-08 5.3883631e-08 -2.8074789e-08 6.9045461e-09 -379.27795 0 1606000 -379.27795 -379.27795 -1.2276735e-08 -3.7959964e-08 4.7491874e-09 -3.6194296e-09 -379.27795 0 1606007 -379.27795 -379.27795 -1.5674653e-08 -1.8398373e-08 -1.0598887e-08 -1.8026698e-08 -379.27795 0 Loop time of 1.81463 on 1 procs for 990 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.276313044 -379.277945088 -379.277945088 Force two-norm initial, final = 0.553803 2.7289e-11 Force max component initial, final = 0.437224 1.61003e-11 Final line search alpha, max atom move = 1 1.61003e-11 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5383 | 1.5383 | 1.5383 | 0.0 | 84.77 Neigh | 0.11563 | 0.11563 | 0.11563 | 0.0 | 6.37 Comm | 0.044657 | 0.044657 | 0.044657 | 0.0 | 2.46 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.0010655 | 0.0010655 | 0.0010655 | 0.0 | 0.06 Other | | 0.1148 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 308.983 Neighbor list builds = 166 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1606007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606007 -379.35421 -379.35421 -240.36585 143.79818 -97.966506 -766.92923 -379.35421 0 1606100 -379.35811 -379.35811 5.9312266 23.025015 -44.911275 39.67994 -379.35811 0 1606200 -379.35823 -379.35823 -2.4336053 0.48163785 -0.34830617 -7.4341475 -379.35823 0 1606300 -379.35823 -379.35823 -0.99570523 -4.4560219 2.4807964 -1.0118902 -379.35823 0 1606400 -379.35823 -379.35823 -0.015379586 -0.041437262 -0.026433905 0.02173241 -379.35823 0 1606500 -379.35823 -379.35823 -0.0064519718 -0.010479524 0.001948949 -0.010825341 -379.35823 0 1606600 -379.35823 -379.35823 -0.0033396391 -0.0084762228 -0.0025592622 0.0010165677 -379.35823 0 1606700 -379.35823 -379.35823 -0.0027868747 -0.00027339603 -0.0040737902 -0.0040134379 -379.35823 0 1606800 -379.35823 -379.35823 -3.5008946e-05 -4.1459526e-05 -2.7492023e-05 -3.6075288e-05 -379.35823 0 1606900 -379.35823 -379.35823 -1.0546405e-09 6.5577394e-09 -6.7790232e-09 -2.9426378e-09 -379.35823 0 1606926 -379.35823 -379.35823 2.0836111e-09 6.9076003e-10 8.2473397e-10 4.7353393e-09 -379.35823 0 Loop time of 1.67605 on 1 procs for 919 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.354214312 -379.358230576 -379.358230576 Force two-norm initial, final = 0.702146 4.97334e-12 Force max component initial, final = 0.671305 4.14524e-12 Final line search alpha, max atom move = 1 4.14524e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4406 | 1.4406 | 1.4406 | 0.0 | 85.95 Neigh | 0.084095 | 0.084095 | 0.084095 | 0.0 | 5.02 Comm | 0.040248 | 0.040248 | 0.040248 | 0.0 | 2.40 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.0010111 | 0.0010111 | 0.0010111 | 0.0 | 0.06 Other | | 0.1099 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 Neighbor list builds = 115 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 : 1606926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606926 -379.46471 -379.46471 -331.89357 7.9946896 -84.37812 -919.29728 -379.46471 0 1607000 -379.47009 -379.47009 114.2639 80.496588 104.17219 158.12293 -379.47009 0 1607100 -379.47038 -379.47038 0.89536849 -3.5088565 6.0237918 0.1711701 -379.47038 0 1607200 -379.47038 -379.47038 3.9365645 0.20916348 4.3738861 7.226644 -379.47038 0 1607300 -379.47038 -379.47038 0.01736937 0.01713193 0.0088764986 0.026099683 -379.47038 0 1607400 -379.47038 -379.47038 0.031984364 0.0036833288 0.077516007 0.014753756 -379.47038 0 1607500 -379.47038 -379.47038 0.00027538094 -1.0774973e-05 0.00052719732 0.00030972047 -379.47038 0 1607600 -379.47038 -379.47038 2.5319264e-05 2.5384767e-05 0.00010013988 -4.9566854e-05 -379.47038 0 1607700 -379.47038 -379.47038 3.249581e-07 2.3755505e-07 4.4293068e-07 2.9438858e-07 -379.47038 0 1607800 -379.47038 -379.47038 1.1401243e-08 1.151927e-08 5.467999e-09 1.7216461e-08 -379.47038 0 1607820 -379.47038 -379.47038 2.4624188e-09 2.2033971e-09 2.4406808e-09 2.7431785e-09 -379.47038 0 Loop time of 1.60858 on 1 procs for 894 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.464705091 -379.470384095 -379.470384095 Force two-norm initial, final = 0.828446 5.30108e-12 Force max component initial, final = 0.804259 2.4e-12 Final line search alpha, max atom move = 1 2.4e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3559 | 1.3559 | 1.3559 | 0.0 | 84.29 Neigh | 0.11061 | 0.11061 | 0.11061 | 0.0 | 6.88 Comm | 0.039708 | 0.039708 | 0.039708 | 0.0 | 2.47 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.00095439 | 0.00095439 | 0.00095439 | 0.0 | 0.06 Other | | 0.1012 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 153 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1607820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607820 -379.6061 -379.6061 -289.02511 85.573757 -43.742382 -908.9067 -379.6061 0 1607900 -379.61134 -379.61134 -6.1329269 2.5566565 12.234734 -33.190171 -379.61134 0 1608000 -379.61149 -379.61149 -6.6978113 4.5935201 -17.239553 -7.4474013 -379.61149 0 1608100 -379.61149 -379.61149 0.59512542 3.4962354 -0.25597471 -1.4548845 -379.61149 0 1608200 -379.61149 -379.61149 -0.064124823 -0.2995819 0.56520317 -0.45799573 -379.61149 0 1608300 -379.61149 -379.61149 -0.63607306 -0.50879199 -0.95355989 -0.4458673 -379.61149 0 1608353 -379.61149 -379.61149 -0.025278421 -0.02977491 -0.028754978 -0.017305375 -379.61149 0 Loop time of 1.05219 on 1 procs for 533 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.606104494 -379.611490214 -379.611490214 Force two-norm initial, final = 0.824993 4.19081e-05 Force max component initial, final = 0.794708 2.60191e-05 Final line search alpha, max atom move = 1 2.60191e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86703 | 0.86703 | 0.86703 | 0.0 | 82.40 Neigh | 0.090118 | 0.090118 | 0.090118 | 0.0 | 8.56 Comm | 0.026837 | 0.026837 | 0.026837 | 0.0 | 2.55 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.06 Other | | 0.06748 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 Neighbor list builds = 120 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 : 1608353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608353 -379.76738 -379.76738 -181.43907 252.59783 17.023121 -813.93816 -379.76738 0 1608400 -379.77153 -379.77153 -10.794518 -9.5481675 4.4575183 -27.292906 -379.77153 0 1608500 -379.77171 -379.77171 -15.925221 -14.22854 -28.392845 -5.154278 -379.77171 0 1608600 -379.77172 -379.77172 -0.36858282 -0.40181778 -0.742814 0.038883314 -379.77172 0 1608700 -379.77172 -379.77172 -0.030785652 0.035669619 0.050810904 -0.17883748 -379.77172 0 1608800 -379.77172 -379.77172 -0.003693309 0.037167418 -0.052728904 0.0044815591 -379.77172 0 1608900 -379.77172 -379.77172 0.021185025 0.036370575 0.016634731 0.010549768 -379.77172 0 1609000 -379.77172 -379.77172 0.0011471727 0.0011966728 0.0032573211 -0.0010124759 -379.77172 0 1609100 -379.77172 -379.77172 -4.6565311e-06 -8.1981993e-05 -7.9716664e-05 0.00014772906 -379.77172 0 1609200 -379.77172 -379.77172 -1.6162516e-07 -1.3060988e-07 -1.5262996e-07 -2.0163564e-07 -379.77172 0 1609300 -379.77172 -379.77172 -5.4405035e-08 -2.5211876e-08 -8.5590734e-08 -5.2412496e-08 -379.77172 0 1609356 -379.77172 -379.77172 -5.5642544e-10 -1.2843866e-09 1.607258e-09 -1.9921477e-09 -379.77172 0 Loop time of 1.78671 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 = -379.767375227 -379.771715646 -379.771715646 Force two-norm initial, final = 0.772839 3.47051e-12 Force max component initial, final = 0.711359 1.74139e-12 Final line search alpha, max atom move = 1 1.74139e-12 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5572 | 1.5572 | 1.5572 | 0.0 | 87.16 Neigh | 0.067307 | 0.067307 | 0.067307 | 0.0 | 3.77 Comm | 0.042331 | 0.042331 | 0.042331 | 0.0 | 2.37 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.0010633 | 0.0010633 | 0.0010633 | 0.0 | 0.06 Other | | 0.1186 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 Neighbor list builds = 98 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 : 1609356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609356 -379.93558 -379.93558 -68.300941 416.02951 88.091978 -709.02431 -379.93558 0 1609400 -379.93881 -379.93881 -27.260668 -33.050504 -4.2436605 -44.487839 -379.93881 0 1609500 -379.93889 -379.93889 2.5086555 3.7139151 3.9785718 -0.16652031 -379.93889 0 1609600 -379.93889 -379.93889 0.5270151 0.011608488 0.0098074704 1.5596293 -379.93889 0 1609700 -379.93889 -379.93889 -0.6899216 -0.98404083 -1.2145979 0.12887389 -379.93889 0 1609800 -379.93889 -379.93889 0.077485162 -0.0087722181 0.086852882 0.15437482 -379.93889 0 1609900 -379.93889 -379.93889 0.0066254221 0.011964938 -0.008226867 0.016138195 -379.93889 0 1610000 -379.93889 -379.93889 -2.22717e-05 -0.00022476476 3.409721e-05 0.00012385245 -379.93889 0 1610100 -379.93889 -379.93889 -1.0276529e-07 8.9651892e-07 2.9374269e-07 -1.4985575e-06 -379.93889 0 1610200 -379.93889 -379.93889 -1.6681796e-08 2.480496e-08 9.3681641e-09 -8.4218511e-08 -379.93889 0 1610260 -379.93889 -379.93889 2.5295518e-10 -6.3068087e-09 4.6183078e-09 2.4473664e-09 -379.93889 0 Loop time of 1.58308 on 1 procs for 904 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.935575287 -379.938892207 -379.938892207 Force two-norm initial, final = 0.747655 7.54276e-12 Force max component initial, final = 0.619507 5.50819e-12 Final line search alpha, max atom move = 1 5.50819e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3903 | 1.3903 | 1.3903 | 0.0 | 87.83 Neigh | 0.049241 | 0.049241 | 0.049241 | 0.0 | 3.11 Comm | 0.037064 | 0.037064 | 0.037064 | 0.0 | 2.34 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00095105 | 0.00095105 | 0.00095105 | 0.0 | 0.06 Other | | 0.1053 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 1610260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610260 -380.09911 -380.09911 -8.5761364 482.46438 149.11338 -657.30617 -380.09911 0 1610300 -380.10163 -380.10163 100.74271 91.657585 123.42506 87.145498 -380.10163 0 1610400 -380.10171 -380.10171 -0.89120623 -1.727547 0.53007847 -1.4761501 -380.10171 0 1610500 -380.10171 -380.10171 2.3354434 4.1118721 2.2787076 0.61575045 -380.10171 0 1610600 -380.10171 -380.10171 -0.12783321 0.07455557 -0.65716817 0.19911297 -380.10171 0 1610700 -380.10171 -380.10171 0.15632837 0.16010557 0.18137702 0.12750253 -380.10171 0 1610800 -380.10171 -380.10171 -0.030232869 0.0033152817 -0.041174522 -0.052839367 -380.10171 0 1610900 -380.10171 -380.10171 -0.00097150731 0.0058413338 -0.028635371 0.019879516 -380.10171 0 1611000 -380.10171 -380.10171 -0.021584455 -0.016484761 -0.02277059 -0.025498013 -380.10171 0 1611100 -380.10171 -380.10171 -0.00052387512 -0.0012482518 -0.00045590322 0.00013252966 -380.10171 0 1611200 -380.10171 -380.10171 4.4874868e-06 6.9417444e-06 3.6080429e-06 2.9126731e-06 -380.10171 0 1611250 -380.10171 -380.10171 -2.4547374e-07 -2.593444e-07 -2.4089857e-07 -2.3617827e-07 -380.10171 0 Loop time of 1.71208 on 1 procs for 990 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.099113301 -380.101708707 -380.101708707 Force two-norm initial, final = 0.744588 4.76622e-10 Force max component initial, final = 0.574255 2.26489e-10 Final line search alpha, max atom move = 1 2.26489e-10 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4813 | 1.4813 | 1.4813 | 0.0 | 86.52 Neigh | 0.076722 | 0.076722 | 0.076722 | 0.0 | 4.48 Comm | 0.041079 | 0.041079 | 0.041079 | 0.0 | 2.40 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.0010819 | 0.0010819 | 0.0010819 | 0.0 | 0.06 Other | | 0.1117 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 Neighbor list builds = 110 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1611250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611250 -380.25 -380.25 -51.626977 367.48152 172.00149 -694.36393 -380.25 0 1611300 -380.25218 -380.25218 -9.6029636 -24.801198 0.593777 -4.6014699 -380.25218 0 1611400 -380.25222 -380.25222 2.2242493 2.7275802 2.7602674 1.1849004 -380.25222 0 1611500 -380.25222 -380.25222 0.20473569 -0.72213681 -0.21107852 1.5474224 -380.25222 0 1611600 -380.25222 -380.25222 0.17351327 0.18698823 0.17440019 0.15915138 -380.25222 0 1611656 -380.25222 -380.25222 -0.015321872 -0.019071569 -0.033713431 0.0068193819 -380.25222 0 Loop time of 0.73364 on 1 procs for 406 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.250004488 -380.252224122 -380.252224122 Force two-norm initial, final = 0.719325 3.60189e-05 Force max component initial, final = 0.606608 2.94499e-05 Final line search alpha, max atom move = 1 2.94499e-05 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62971 | 0.62971 | 0.62971 | 0.0 | 85.83 Neigh | 0.037045 | 0.037045 | 0.037045 | 0.0 | 5.05 Comm | 0.017828 | 0.017828 | 0.017828 | 0.0 | 2.43 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.06 Other | | 0.04856 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35970 ave 35970 max 35970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35970 Ave neighs/atom = 310.086 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 : 1611656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611656 -380.38358 -380.38358 -119.89692 172.3169 185.01294 -717.0206 -380.38358 0 1611700 -380.38528 -380.38528 -9.1657992 -11.423391 -25.827673 9.7536661 -380.38528 0 1611800 -380.38542 -380.38542 -0.1636442 1.366527 -0.68153437 -1.1759252 -380.38542 0 1611900 -380.38542 -380.38542 -0.21297081 0.2569794 -0.15368582 -0.74220601 -380.38542 0 1612000 -380.38542 -380.38542 -0.016476292 0.040014984 0.003358748 -0.092802607 -380.38542 0 1612100 -380.38542 -380.38542 -0.00031293437 -0.0084368025 0.0030047632 0.0044932362 -380.38542 0 1612200 -380.38542 -380.38542 2.8112272e-06 -1.6594701e-06 -2.8071973e-06 1.2900349e-05 -380.38542 0 1612300 -380.38542 -380.38542 1.0549957e-07 9.0697452e-09 -1.384722e-07 4.4590116e-07 -380.38542 0 1612375 -380.38542 -380.38542 1.5868026e-08 -3.1458531e-08 -1.2434308e-07 2.0340569e-07 -380.38542 0 Loop time of 1.28872 on 1 procs for 719 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.383581288 -380.385420064 -380.385420064 Force two-norm initial, final = 0.677136 2.10527e-10 Force max component initial, final = 0.626368 1.77741e-10 Final line search alpha, max atom move = 1 1.77741e-10 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1091 | 1.1091 | 1.1091 | 0.0 | 86.06 Neigh | 0.062176 | 0.062176 | 0.062176 | 0.0 | 4.82 Comm | 0.031257 | 0.031257 | 0.031257 | 0.0 | 2.43 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 0.06 Other | | 0.08523 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35990 ave 35990 max 35990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35990 Ave neighs/atom = 310.259 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 : 1612375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612375 -380.49516 -380.49516 -153.43667 -5.7177825 211.47085 -666.06307 -380.49516 0 1612400 -380.4964 -380.4964 -33.059192 -79.686144 -7.9598064 -11.531625 -380.4964 0 1612500 -380.49659 -380.49659 1.6091756 1.2683947 -1.1796388 4.7387708 -380.49659 0 1612600 -380.49659 -380.49659 3.1776382 6.6875982 4.8227199 -1.9774035 -380.49659 0 1612700 -380.49659 -380.49659 0.46351994 0.13072795 0.059240086 1.2005918 -380.49659 0 1612800 -380.49659 -380.49659 0.12366741 0.12821057 0.17087778 0.071913884 -380.49659 0 1612900 -380.49659 -380.49659 -0.00038233915 0.00088437104 0.00021005086 -0.0022414393 -380.49659 0 1613000 -380.49659 -380.49659 8.3902009e-05 7.3448395e-05 4.5866357e-05 0.00013239128 -380.49659 0 1613100 -380.49659 -380.49659 -2.2691156e-08 1.2866131e-07 -1.4602725e-07 -5.0707532e-08 -380.49659 0 1613200 -380.49659 -380.49659 -1.1489412e-09 1.2110931e-09 -3.8571261e-09 -8.0079051e-10 -380.49659 0 1613253 -380.49659 -380.49659 -3.7218835e-09 -7.7403356e-09 -4.6402254e-09 1.2149105e-09 -380.49659 0 Loop time of 1.53307 on 1 procs for 878 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.495159576 -380.496590707 -380.496590707 Force two-norm initial, final = 0.620316 8.27644e-12 Force max component initial, final = 0.5818 6.75989e-12 Final line search alpha, max atom move = 1 6.75989e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3463 | 1.3463 | 1.3463 | 0.0 | 87.82 Neigh | 0.047165 | 0.047165 | 0.047165 | 0.0 | 3.08 Comm | 0.036129 | 0.036129 | 0.036129 | 0.0 | 2.36 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.01 Modify | 0.00094962 | 0.00094962 | 0.00094962 | 0.0 | 0.06 Other | | 0.1023 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36014 ave 36014 max 36014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36014 Ave neighs/atom = 310.466 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 : 1613253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613253 -380.58102 -380.58102 -180.17217 -196.02584 229.96826 -574.45894 -380.58102 0 1613300 -380.58201 -380.58201 39.84094 87.027107 -46.333518 78.82923 -380.58201 0 1613400 -380.58208 -380.58208 -0.019696233 -6.0505727 -3.2814632 9.2729473 -380.58208 0 1613500 -380.58208 -380.58208 0.46487406 -7.2786402 1.1744006 7.4988617 -380.58208 0 1613600 -380.58209 -380.58209 0.44908336 0.94677244 0.86648994 -0.4660123 -380.58209 0 1613700 -380.58209 -380.58209 0.028975518 0.052915924 0.024363401 0.0096472304 -380.58209 0 1613800 -380.58209 -380.58209 0.00044841197 0.00041671681 0.00052160704 0.00040691206 -380.58209 0 1613900 -380.58209 -380.58209 3.6224759e-06 2.4358396e-05 4.6072228e-07 -1.395169e-05 -380.58209 0 1614000 -380.58209 -380.58209 -9.6452687e-08 1.5480376e-07 1.6885275e-08 -4.610471e-07 -380.58209 0 1614050 -380.58209 -380.58209 -2.0733476e-09 2.0901536e-09 7.9677304e-10 -9.1069695e-09 -380.58209 0 Loop time of 1.40623 on 1 procs for 797 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.581015871 -380.582087702 -380.582087702 Force two-norm initial, final = 0.57441 9.2751e-12 Force max component initial, final = 0.501727 7.9552e-12 Final line search alpha, max atom move = 1 7.9552e-12 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.224 | 1.224 | 1.224 | 0.0 | 87.04 Neigh | 0.054868 | 0.054868 | 0.054868 | 0.0 | 3.90 Comm | 0.033342 | 0.033342 | 0.033342 | 0.0 | 2.37 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.00084877 | 0.00084877 | 0.00084877 | 0.0 | 0.06 Other | | 0.09301 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36050 ave 36050 max 36050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36050 Ave neighs/atom = 310.776 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 : 1614050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614050 -380.64028 -380.64028 -220.53495 -411.39549 213.1779 -463.38725 -380.64028 0 1614100 -380.64101 -380.64101 3.7678479 13.202918 -5.5835096 3.6841351 -380.64101 0 1614200 -380.64105 -380.64105 0.98601244 3.5080454 2.2309009 -2.780909 -380.64105 0 1614300 -380.64105 -380.64105 -0.020855438 0.25707196 0.087832748 -0.40747103 -380.64105 0 1614400 -380.64105 -380.64105 -0.18192509 0.24368915 -0.24496981 -0.5444946 -380.64105 0 1614500 -380.64105 -380.64105 -0.057301005 0.0073002291 -0.054481499 -0.12472174 -380.64105 0 1614600 -380.64105 -380.64105 -0.0024196298 -0.0087656421 -0.012151976 0.013658728 -380.64105 0 1614700 -380.64105 -380.64105 -0.00027437038 -1.6967339e-05 -0.00091521191 0.00010906809 -380.64105 0 1614800 -380.64105 -380.64105 -6.9436494e-05 -0.00011613077 -6.36671e-05 -2.851161e-05 -380.64105 0 1614853 -380.64105 -380.64105 -2.8697237e-06 -3.8305196e-05 3.2444755e-05 -2.7487304e-06 -380.64105 0 Loop time of 1.38552 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 = -380.64028073 -380.641049119 -380.641049119 Force two-norm initial, final = 0.577532 4.40323e-08 Force max component initial, final = 0.404663 3.34523e-08 Final line search alpha, max atom move = 1 3.34523e-08 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2214 | 1.2214 | 1.2214 | 0.0 | 88.16 Neigh | 0.037153 | 0.037153 | 0.037153 | 0.0 | 2.68 Comm | 0.032621 | 0.032621 | 0.032621 | 0.0 | 2.35 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00083089 | 0.00083089 | 0.00083089 | 0.0 | 0.06 Other | | 0.09333 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36074 ave 36074 max 36074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36074 Ave neighs/atom = 310.983 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 : 1614853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614853 -380.67443 -380.67443 -221.66266 -561.54614 206.57502 -310.01686 -380.67443 0 1614900 -380.67486 -380.67486 1.1319604 39.499879 -47.597854 11.493857 -380.67486 0 1615000 -380.67488 -380.67488 -1.9432819 -3.0174243 0.048757281 -2.8611787 -380.67488 0 1615100 -380.67488 -380.67488 -0.81116506 -0.09709931 -1.3609431 -0.97545274 -380.67488 0 1615200 -380.67488 -380.67488 -0.4458844 -0.71027161 -0.12338608 -0.50399552 -380.67488 0 1615300 -380.67488 -380.67488 -0.16345516 -0.18858767 -0.67030133 0.36852352 -380.67488 0 1615400 -380.67488 -380.67488 -0.002039066 -0.002136921 -0.0032687035 -0.00071157351 -380.67488 0 1615500 -380.67488 -380.67488 0.00031071298 -0.00033830506 -0.00057082617 0.0018412702 -380.67488 0 1615600 -380.67488 -380.67488 -2.482209e-07 1.4714153e-06 -2.7513783e-06 5.3530024e-07 -380.67488 0 1615700 -380.67488 -380.67488 3.2945949e-10 -1.191798e-08 -2.7410197e-09 1.5647378e-08 -380.67488 0 1615800 -380.67488 -380.67488 5.683865e-09 2.5914029e-09 3.9331309e-09 1.0527061e-08 -380.67488 0 1615813 -380.67488 -380.67488 5.4389257e-10 2.4368316e-10 3.9985429e-10 9.8814026e-10 -380.67488 0 Loop time of 1.60041 on 1 procs for 960 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.67443183 -380.67488063 -380.67488063 Force two-norm initial, final = 0.591201 1.86881e-12 Force max component initial, final = 0.490301 8.62725e-13 Final line search alpha, max atom move = 1 8.62725e-13 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4308 | 1.4308 | 1.4308 | 0.0 | 89.40 Neigh | 0.025076 | 0.025076 | 0.025076 | 0.0 | 1.57 Comm | 0.036422 | 0.036422 | 0.036422 | 0.0 | 2.28 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.02 Modify | 0.00096655 | 0.00096655 | 0.00096655 | 0.0 | 0.06 Other | | 0.1069 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 1615813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615813 -380.68425 -380.68425 -143.41393 -558.76996 245.06514 -116.53696 -380.68425 0 1615900 -380.68445 -380.68445 -3.2538582 -4.5141084 -6.2757636 1.0282975 -380.68445 0 1616000 -380.68445 -380.68445 -0.98552293 -2.9699941 -1.491635 1.5050603 -380.68445 0 1616100 -380.68445 -380.68445 0.068424719 0.01685378 -0.40838751 0.59680788 -380.68445 0 1616200 -380.68445 -380.68445 -0.071901731 0.091055917 -0.33521813 0.028457016 -380.68445 0 1616300 -380.68445 -380.68445 0.01798661 0.0069285128 0.019285615 0.027745704 -380.68445 0 1616400 -380.68445 -380.68445 0.00095400954 0.0022102767 0.0017121305 -0.0010603785 -380.68445 0 1616500 -380.68445 -380.68445 -0.0012796328 -0.00034196601 -0.0012583472 -0.0022385852 -380.68445 0 1616600 -380.68445 -380.68445 6.1319921e-06 7.9899809e-06 4.3220707e-06 6.0839247e-06 -380.68445 0 1616645 -380.68445 -380.68445 9.8612115e-09 1.4461661e-08 1.30574e-08 2.0645736e-09 -380.68445 0 Loop time of 1.40858 on 1 procs for 832 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.684254304 -380.684449677 -380.684449677 Force two-norm initial, final = 0.543122 2.97057e-11 Force max component initial, final = 0.487797 1.2628e-11 Final line search alpha, max atom move = 1 1.2628e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.265 | 1.265 | 1.265 | 0.0 | 89.80 Neigh | 0.01548 | 0.01548 | 0.01548 | 0.0 | 1.10 Comm | 0.031826 | 0.031826 | 0.031826 | 0.0 | 2.26 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.0008862 | 0.0008862 | 0.0008862 | 0.0 | 0.06 Other | | 0.09522 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 1616645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616645 -380.66987 -380.66987 -19.006552 -427.17398 298.50145 71.65287 -380.66987 0 1616700 -380.66998 -380.66998 9.0412864 10.069297 12.883284 4.1712788 -380.66998 0 1616800 -380.66999 -380.66999 -0.42442647 -0.4345509 -0.078451151 -0.76027735 -380.66999 0 1616900 -380.66999 -380.66999 0.0069940229 -0.0051876097 0.032041758 -0.0058720791 -380.66999 0 1617000 -380.66999 -380.66999 0.0019519564 0.0019478893 0.0021205957 0.0017873842 -380.66999 0 1617100 -380.66999 -380.66999 0.00254764 0.0023282157 0.0023255769 0.0029891275 -380.66999 0 1617200 -380.66999 -380.66999 4.7812408e-07 4.8834921e-07 4.9182779e-07 4.5419523e-07 -380.66999 0 1617300 -380.66999 -380.66999 -3.7473145e-08 6.2810534e-08 8.6970098e-08 -2.6220007e-07 -380.66999 0 1617400 -380.66999 -380.66999 1.1791128e-08 2.1834109e-08 6.4994182e-10 1.2889335e-08 -380.66999 0 1617461 -380.66999 -380.66999 -1.9354508e-09 2.1467653e-10 -1.0586621e-09 -4.9623667e-09 -380.66999 0 Loop time of 1.39546 on 1 procs for 816 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.669869822 -380.669986073 -380.669986073 Force two-norm initial, final = 0.459368 7.37123e-12 Force max component initial, final = 0.372878 4.33137e-12 Final line search alpha, max atom move = 1 4.33137e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.251 | 1.251 | 1.251 | 0.0 | 89.65 Neigh | 0.016892 | 0.016892 | 0.016892 | 0.0 | 1.21 Comm | 0.031565 | 0.031565 | 0.031565 | 0.0 | 2.26 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00089264 | 0.00089264 | 0.00089264 | 0.0 | 0.06 Other | | 0.09494 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 1617461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617461 -380.70908 -380.70908 -201.63484 -118.9597 -198.1477 -287.79713 -380.70908 0 1617500 -380.70925 -380.70925 10.974402 -10.286838 48.490424 -5.28038 -380.70925 0 1617600 -380.70927 -380.70927 3.0626451 2.6469074 0.40568973 6.1353383 -380.70927 0 1617700 -380.70927 -380.70927 -0.035216594 0.031728936 -0.084637549 -0.052741169 -380.70927 0 1617800 -380.70927 -380.70927 -0.0076565236 -0.0069062366 -0.0090413368 -0.0070219972 -380.70927 0 1617900 -380.70927 -380.70927 1.8474288e-06 1.9439514e-05 2.2463675e-05 -3.6360903e-05 -380.70927 0 1618000 -380.70927 -380.70927 -2.0043105e-07 -2.2618513e-07 -1.7783949e-07 -1.9726854e-07 -380.70927 0 1618100 -380.70927 -380.70927 2.4677564e-09 -7.6085284e-10 9.8847515e-10 7.1756469e-09 -380.70927 0 1618107 -380.70927 -380.70927 3.7382932e-09 3.1947538e-09 1.206113e-09 6.8140128e-09 -380.70927 0 Loop time of 1.13711 on 1 procs for 646 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.709080011 -380.709272523 -380.709272523 Force two-norm initial, final = 0.324616 7.4818e-12 Force max component initial, final = 0.251214 5.94759e-12 Final line search alpha, max atom move = 1 5.94759e-12 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98653 | 0.98653 | 0.98653 | 0.0 | 86.76 Neigh | 0.047351 | 0.047351 | 0.047351 | 0.0 | 4.16 Comm | 0.027264 | 0.027264 | 0.027264 | 0.0 | 2.40 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.01 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.06 Other | | 0.07514 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 1618107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618107 -380.67492 -380.67492 155.16423 -189.26464 408.44893 246.30841 -380.67492 0 1618200 -380.67512 -380.67512 -0.40472518 1.5387096 -1.1647054 -1.5881797 -380.67512 0 1618300 -380.67512 -380.67512 -0.34732189 -0.32224795 -0.36452004 -0.35519769 -380.67512 0 1618400 -380.67512 -380.67512 -0.20671674 -0.056641532 -0.3824427 -0.18106598 -380.67512 0 1618500 -380.67512 -380.67512 0.089975017 0.084550311 -0.30621727 0.49159201 -380.67512 0 1618600 -380.67512 -380.67512 0.0040930476 0.0036443913 -0.0055140894 0.014148841 -380.67512 0 1618700 -380.67512 -380.67512 2.2937502e-05 5.4785749e-05 9.8811665e-06 4.1455905e-06 -380.67512 0 1618800 -380.67512 -380.67512 1.0412826e-07 2.2234342e-08 1.2049214e-07 1.6965831e-07 -380.67512 0 1618900 -380.67512 -380.67512 1.6915412e-09 1.3945195e-08 -9.2856817e-09 4.1511006e-10 -380.67512 0 1618934 -380.67512 -380.67512 -4.9739666e-10 -3.991821e-09 -2.2328723e-09 4.7325033e-09 -380.67512 0 Loop time of 1.39666 on 1 procs for 827 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.674924527 -380.675124684 -380.675124684 Force two-norm initial, final = 0.449112 9.43757e-12 Force max component initial, final = 0.35648 4.13046e-12 Final line search alpha, max atom move = 1 4.13046e-12 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.249 | 1.249 | 1.249 | 0.0 | 89.43 Neigh | 0.020477 | 0.020477 | 0.020477 | 0.0 | 1.47 Comm | 0.03166 | 0.03166 | 0.03166 | 0.0 | 2.27 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.02 Modify | 0.00085974 | 0.00085974 | 0.00085974 | 0.0 | 0.06 Other | | 0.09447 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 1618934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618934 -380.62089 -380.62089 285.99745 -4.1031304 439.32479 422.77068 -380.62089 0 1619000 -380.62139 -380.62139 -18.960973 -6.8073822 -32.797612 -17.277925 -380.62139 0 1619100 -380.6214 -380.6214 0.042396845 1.7444832 -1.1477112 -0.46958155 -380.6214 0 1619200 -380.6214 -380.6214 -0.24615397 -0.44142561 -0.16083391 -0.13620238 -380.6214 0 1619300 -380.6214 -380.6214 -0.0020101173 -0.0010842717 -0.0018100963 -0.003135984 -380.6214 0 1619400 -380.6214 -380.6214 -0.00059064272 -0.00046695322 -0.00032874364 -0.00097623129 -380.6214 0 1619500 -380.6214 -380.6214 -4.1983312e-07 -1.7715724e-06 2.1912587e-06 -1.6791857e-06 -380.6214 0 1619600 -380.6214 -380.6214 -5.5390831e-08 3.7861275e-08 -1.3798799e-07 -6.6045783e-08 -380.6214 0 1619658 -380.6214 -380.6214 -2.0880026e-09 -2.914448e-09 2.0721631e-10 -3.556776e-09 -380.6214 0 Loop time of 1.27226 on 1 procs for 724 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.620888841 -380.621395759 -380.621395759 Force two-norm initial, final = 0.536535 6.94691e-12 Force max component initial, final = 0.383468 3.10473e-12 Final line search alpha, max atom move = 1 3.10473e-12 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1168 | 1.1168 | 1.1168 | 0.0 | 87.78 Neigh | 0.040196 | 0.040196 | 0.040196 | 0.0 | 3.16 Comm | 0.029936 | 0.029936 | 0.029936 | 0.0 | 2.35 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.06 Other | | 0.08436 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36066 ave 36066 max 36066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36066 Ave neighs/atom = 310.914 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 : 1619658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619658 -380.55518 -380.55518 345.29574 31.042952 419.98088 584.86338 -380.55518 0 1619700 -380.55625 -380.55625 -6.304244 -10.990444 -4.6908364 -3.2314515 -380.55625 0 1619800 -380.5563 -380.5563 1.9355839 4.8446948 0.79801619 0.16404074 -380.5563 0 1619900 -380.5563 -380.5563 0.1027276 0.048994409 0.22854129 0.030647089 -380.5563 0 1620000 -380.5563 -380.5563 0.34636066 0.22792885 0.24407921 0.56707393 -380.5563 0 1620100 -380.5563 -380.5563 -0.0435711 -0.022146374 -0.092564176 -0.01600275 -380.5563 0 1620200 -380.5563 -380.5563 -0.016439071 0.18092217 -0.11407499 -0.11616439 -380.5563 0 1620224 -380.5563 -380.5563 -0.087040505 -0.13188023 -0.076811207 -0.052430078 -380.5563 0 Loop time of 1.00803 on 1 procs for 566 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.555180066 -380.556298038 -380.556298038 Force two-norm initial, final = 0.638387 0.000141974 Force max component initial, final = 0.510599 0.000115174 Final line search alpha, max atom move = 1 0.000115174 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87677 | 0.87677 | 0.87677 | 0.0 | 86.98 Neigh | 0.039468 | 0.039468 | 0.039468 | 0.0 | 3.92 Comm | 0.024114 | 0.024114 | 0.024114 | 0.0 | 2.39 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00059223 | 0.00059223 | 0.00059223 | 0.0 | 0.06 Other | | 0.06694 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36034 ave 36034 max 36034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36034 Ave neighs/atom = 310.638 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 : 1620224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620224 -380.48713 -380.48713 263.87457 -168.87871 346.21581 614.2866 -380.48713 0 1620300 -380.48849 -380.48849 2.345788 -3.1774731 -3.5913993 13.806236 -380.48849 0 1620400 -380.48851 -380.48851 -0.036024896 0.10257759 -0.291702 0.081049719 -380.48851 0 1620500 -380.48851 -380.48851 -0.00032232694 -0.026513695 0.064184817 -0.038638103 -380.48851 0 1620600 -380.48851 -380.48851 0.048048091 0.063224566 0.041416684 0.039503024 -380.48851 0 1620700 -380.48851 -380.48851 -0.014240188 -0.015807418 -0.0099713789 -0.016941766 -380.48851 0 1620800 -380.48851 -380.48851 -0.047718509 -0.067508297 -0.048690212 -0.026957019 -380.48851 0 1620900 -380.48851 -380.48851 -0.0210713 -0.032842075 -0.0024412607 -0.027930564 -380.48851 0 1621000 -380.48851 -380.48851 -1.0573308e-05 -0.00014595462 -0.00017209688 0.00028633158 -380.48851 0 1621100 -380.48851 -380.48851 -1.9384907e-06 -1.6916424e-06 -2.2703279e-06 -1.853502e-06 -380.48851 0 1621200 -380.48851 -380.48851 1.5135072e-08 2.2210153e-08 1.394703e-08 9.2480325e-09 -380.48851 0 1621211 -380.48851 -380.48851 -6.2510918e-09 -9.9719988e-11 -2.821884e-09 -1.5831671e-08 -380.48851 0 Loop time of 1.68717 on 1 procs for 987 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.487132995 -380.488507338 -380.488507338 Force two-norm initial, final = 0.644156 1.49704e-11 Force max component initial, final = 0.536413 1.38235e-11 Final line search alpha, max atom move = 1 1.38235e-11 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4868 | 1.4868 | 1.4868 | 0.0 | 88.13 Neigh | 0.049408 | 0.049408 | 0.049408 | 0.0 | 2.93 Comm | 0.038536 | 0.038536 | 0.038536 | 0.0 | 2.28 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.01 Modify | 0.0010538 | 0.0010538 | 0.0010538 | 0.0 | 0.06 Other | | 0.1111 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36030 ave 36030 max 36030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36030 Ave neighs/atom = 310.603 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 : 1621211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621211 -380.423 -380.423 114.31168 -426.06725 253.96445 515.03785 -380.423 0 1621300 -380.42403 -380.42403 -2.7974828 -3.3153039 -4.6742008 -0.40294369 -380.42403 0 1621400 -380.42404 -380.42404 0.081307145 0.64829522 0.33625472 -0.7406285 -380.42404 0 1621500 -380.42404 -380.42404 0.014352906 0.011577825 -0.023465526 0.05494642 -380.42404 0 1621600 -380.42404 -380.42404 -0.00079398928 -0.014013538 0.013887212 -0.0022556421 -380.42404 0 1621700 -380.42404 -380.42404 -3.4645069e-06 -1.5095285e-06 -6.0846261e-06 -2.799366e-06 -380.42404 0 1621800 -380.42404 -380.42404 3.4837553e-09 4.8078174e-07 -6.2610053e-07 1.5577005e-07 -380.42404 0 1621900 -380.42404 -380.42404 -7.8424111e-10 -9.1559304e-09 -8.2578203e-09 1.5061027e-08 -380.42404 0 Loop time of 1.20395 on 1 procs for 689 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.422995607 -380.424041454 -380.424041454 Force two-norm initial, final = 0.632067 2.00616e-11 Force max component initial, final = 0.449832 1.31519e-11 Final line search alpha, max atom move = 1 1.31519e-11 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0333 | 1.0333 | 1.0333 | 0.0 | 85.82 Neigh | 0.06344 | 0.06344 | 0.06344 | 0.0 | 5.27 Comm | 0.029038 | 0.029038 | 0.029038 | 0.0 | 2.41 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00073075 | 0.00073075 | 0.00073075 | 0.0 | 0.06 Other | | 0.07735 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 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 : 1621900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621900 -380.36886 -380.36886 30.292722 -465.99564 167.87841 388.99539 -380.36886 0 1622000 -380.36948 -380.36948 -0.90734486 2.0096522 0.99503246 -5.7267192 -380.36948 0 1622100 -380.36948 -380.36948 1.1304212 2.6115122 0.5115823 0.26816904 -380.36948 0 1622200 -380.36948 -380.36948 0.042747547 0.01435944 0.052604008 0.061279192 -380.36948 0 1622300 -380.36948 -380.36948 0.003785849 0.0037826858 0.0032086638 0.0043661973 -380.36948 0 1622400 -380.36948 -380.36948 2.4889776e-06 1.343656e-05 6.8450411e-07 -6.6541317e-06 -380.36948 0 1622500 -380.36948 -380.36948 3.827067e-06 5.3797346e-06 -9.7777624e-06 1.5879229e-05 -380.36948 0 1622600 -380.36948 -380.36948 2.8361114e-08 3.3715502e-08 2.2815631e-08 2.855221e-08 -380.36948 0 1622681 -380.36948 -380.36948 1.6921462e-09 2.3592577e-10 -3.3063359e-09 8.1468487e-09 -380.36948 0 Loop time of 1.37514 on 1 procs for 781 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.3688621 -380.369484829 -380.369484829 Force two-norm initial, final = 0.554555 9.69182e-12 Force max component initial, final = 0.407038 7.11477e-12 Final line search alpha, max atom move = 1 7.11477e-12 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2162 | 1.2162 | 1.2162 | 0.0 | 88.45 Neigh | 0.034518 | 0.034518 | 0.034518 | 0.0 | 2.51 Comm | 0.031864 | 0.031864 | 0.031864 | 0.0 | 2.32 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.01 Modify | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 0.06 Other | | 0.09149 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5963 ave 5963 max 5963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 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 : 1622681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622681 -380.3331 -380.3331 7.73507 -304.3636 83.163498 244.40531 -380.3331 0 1622700 -380.33331 -380.33331 -56.140653 -35.285339 -57.425904 -75.710715 -380.33331 0 1622800 -380.33335 -380.33335 8.4909093 11.226629 8.833809 5.4122901 -380.33335 0 1622900 -380.33335 -380.33335 0.024114247 0.027027612 0.0271082 0.01820693 -380.33335 0 1623000 -380.33335 -380.33335 0.00070131192 0.0010423478 0.0024328704 -0.0013712824 -380.33335 0 1623100 -380.33335 -380.33335 -1.2498498e-07 -1.5879705e-05 1.3868877e-05 1.6358725e-06 -380.33335 0 1623172 -380.33335 -380.33335 -8.0555314e-09 9.0840575e-09 1.1029004e-09 -3.4353552e-08 -380.33335 0 Loop time of 0.857937 on 1 procs for 491 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.333102076 -380.3333462 -380.3333462 Force two-norm initial, final = 0.351063 7.32477e-11 Force max component initial, final = 0.265868 3.00046e-11 Final line search alpha, max atom move = 1 3.00046e-11 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76294 | 0.76294 | 0.76294 | 0.0 | 88.93 Neigh | 0.01793 | 0.01793 | 0.01793 | 0.0 | 2.09 Comm | 0.019356 | 0.019356 | 0.019356 | 0.0 | 2.26 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.06 Other | | 0.05705 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5963 ave 5963 max 5963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 1623172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623172 -380.32177 -380.32177 -13.61784 -82.808565 -10.260988 52.216034 -380.32177 0 1623200 -380.3218 -380.3218 -3.6055023 -1.9550319 -6.8686702 -1.9928047 -380.3218 0 1623300 -380.3218 -380.3218 -5.5919308 -4.1816062 -0.95846312 -11.635723 -380.3218 0 1623400 -380.32181 -380.32181 -0.067096542 -0.072236592 -0.077038964 -0.052014072 -380.32181 0 1623500 -380.32181 -380.32181 -0.13114622 -0.035814386 -0.16034788 -0.1972764 -380.32181 0 1623600 -380.32181 -380.32181 0.00016685799 -0.0012153928 0.0014029331 0.00031303364 -380.32181 0 1623700 -380.32181 -380.32181 -2.5965023e-05 -3.207595e-05 -2.1696191e-05 -2.4122928e-05 -380.32181 0 1623800 -380.32181 -380.32181 8.1681746e-08 -1.745263e-07 4.0347878e-07 1.6092766e-08 -380.32181 0 1623900 -380.32181 -380.32181 8.9316711e-10 2.5295491e-10 -3.8151679e-09 6.2417143e-09 -380.32181 0 1624000 -380.32181 -380.32181 -1.0422215e-08 9.0239523e-10 3.4543378e-09 -3.5623378e-08 -380.32181 0 1624048 -380.32181 -380.32181 -1.9318096e-09 3.9130936e-09 3.7618395e-10 -1.0084706e-08 -380.32181 0 Loop time of 1.54797 on 1 procs for 876 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.321771383 -380.321805925 -380.321805925 Force two-norm initial, final = 0.0872311 9.56595e-12 Force max component initial, final = 0.0723367 8.80901e-12 Final line search alpha, max atom move = 1 8.80901e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3918 | 1.3918 | 1.3918 | 0.0 | 89.91 Neigh | 0.015193 | 0.015193 | 0.015193 | 0.0 | 0.98 Comm | 0.034624 | 0.034624 | 0.034624 | 0.0 | 2.24 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.00096297 | 0.00096297 | 0.00096297 | 0.0 | 0.06 Other | | 0.1051 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 1624048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624048 -380.33592 -380.33592 -47.480341 137.70413 -108.12571 -172.01944 -380.33592 0 1624100 -380.33608 -380.33608 1.8429113 0.98673065 -0.49283372 5.034837 -380.33608 0 1624200 -380.33609 -380.33609 0.16178788 -0.07473495 0.26379325 0.29630535 -380.33609 0 1624300 -380.33609 -380.33609 -0.070560932 -0.06152793 -0.071744747 -0.07841012 -380.33609 0 1624400 -380.33609 -380.33609 0.0095494292 0.015259913 0.003807076 0.0095812982 -380.33609 0 1624500 -380.33609 -380.33609 7.6989098e-06 0.00023517001 0.00021412793 -0.00042620121 -380.33609 0 1624600 -380.33609 -380.33609 1.2111115e-07 1.0565131e-07 1.1552844e-07 1.4215369e-07 -380.33609 0 1624687 -380.33609 -380.33609 -1.9443241e-08 -2.0064639e-08 1.8330583e-08 -5.6595668e-08 -380.33609 0 Loop time of 1.16238 on 1 procs for 639 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.335919367 -380.336088703 -380.336088703 Force two-norm initial, final = 0.217914 5.50782e-11 Force max component initial, final = 0.150265 4.94404e-11 Final line search alpha, max atom move = 1 4.94404e-11 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0319 | 1.0319 | 1.0319 | 0.0 | 88.77 Neigh | 0.024715 | 0.024715 | 0.024715 | 0.0 | 2.13 Comm | 0.026641 | 0.026641 | 0.026641 | 0.0 | 2.29 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00067806 | 0.00067806 | 0.00067806 | 0.0 | 0.06 Other | | 0.07831 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1624687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624687 -380.37187 -380.37187 -93.744415 305.89971 -203.00972 -384.12324 -380.37187 0 1624700 -380.37236 -380.37236 15.512704 13.914035 8.8975546 23.726521 -380.37236 0 1624800 -380.37248 -380.37248 -0.29149394 15.325028 -23.890347 7.6908374 -380.37248 0 1624900 -380.37248 -380.37248 -2.918699 -2.053596 -2.7286669 -3.973834 -380.37248 0 1625000 -380.37249 -380.37249 0.030593648 -0.10580709 -0.11378018 0.31136821 -380.37249 0 1625100 -380.37249 -380.37249 0.073731459 0.13371089 0.026422436 0.061061046 -380.37249 0 1625200 -380.37249 -380.37249 -0.00024368919 0.00054959925 0.0010472709 -0.0023279377 -380.37249 0 1625300 -380.37249 -380.37249 -8.1696177e-05 1.1883331e-05 -0.00010065944 -0.00015631242 -380.37249 0 1625322 -380.37249 -380.37249 3.5826303e-05 4.5011939e-05 2.823337e-05 3.4233601e-05 -380.37249 0 Loop time of 1.17535 on 1 procs for 635 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.371873905 -380.372485658 -380.372485658 Force two-norm initial, final = 0.469776 6.20914e-08 Force max component initial, final = 0.335529 3.93059e-08 Final line search alpha, max atom move = 1 3.93059e-08 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0152 | 1.0152 | 1.0152 | 0.0 | 86.37 Neigh | 0.055449 | 0.055449 | 0.055449 | 0.0 | 4.72 Comm | 0.027873 | 0.027873 | 0.027873 | 0.0 | 2.37 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.06 Other | | 0.07602 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 1625322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625322 -380.42356 -380.42356 -191.11521 293.32252 -299.88492 -566.78323 -380.42356 0 1625400 -380.42474 -380.42474 49.284889 50.507467 46.011448 51.335753 -380.42474 0 1625500 -380.42476 -380.42476 -0.20937604 0.25733647 -0.27126435 -0.61420023 -380.42476 0 1625600 -380.42476 -380.42476 -0.0085233586 -0.0084782203 -0.004432202 -0.012659653 -380.42476 0 1625700 -380.42476 -380.42476 5.1507611e-05 0.0025961346 -0.0026946869 0.00025307513 -380.42476 0 1625800 -380.42476 -380.42476 3.3647595e-07 -2.3805305e-06 2.0449047e-06 1.3450536e-06 -380.42476 0 1625900 -380.42476 -380.42476 -1.3908366e-08 -3.7859814e-08 3.6811522e-09 -7.546437e-09 -380.42476 0 1626000 -380.42476 -380.42476 -1.6805379e-09 7.0865332e-09 -2.9238144e-09 -9.2043325e-09 -380.42476 0 1626097 -380.42476 -380.42476 -9.2888252e-10 -1.2294251e-09 1.8105567e-09 -3.3677792e-09 -380.42476 0 Loop time of 1.39484 on 1 procs for 775 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.423557938 -380.424759057 -380.424759057 Force two-norm initial, final = 0.624748 3.81097e-12 Force max component initial, final = 0.495036 2.94181e-12 Final line search alpha, max atom move = 1 2.94181e-12 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2246 | 1.2246 | 1.2246 | 0.0 | 87.80 Neigh | 0.045858 | 0.045858 | 0.045858 | 0.0 | 3.29 Comm | 0.032025 | 0.032025 | 0.032025 | 0.0 | 2.30 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00083542 | 0.00083542 | 0.00083542 | 0.0 | 0.06 Other | | 0.09134 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35962 ave 35962 max 35962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35962 Ave neighs/atom = 310.017 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 : 1626097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626097 -380.48569 -380.48569 -325.67725 106.44755 -399.65653 -683.82278 -380.48569 0 1626100 -380.48588 -380.48588 97.188663 -108.62539 340.81709 59.374288 -380.48588 0 1626200 -380.48727 -380.48727 -2.2177745 -1.6951502 -5.9266006 0.96842728 -380.48727 0 1626300 -380.48728 -380.48728 -0.71543032 -0.62762477 -0.8606728 -0.65799338 -380.48728 0 1626400 -380.48728 -380.48728 -0.87172902 -1.2432042 -0.53798639 -0.83399648 -380.48728 0 1626500 -380.48728 -380.48728 -0.87371682 -1.5190756 -0.49062664 -0.61144821 -380.48728 0 1626600 -380.48728 -380.48728 -0.032668115 -0.015555893 -0.0030013822 -0.079447069 -380.48728 0 1626700 -380.48728 -380.48728 -2.9771581e-05 -0.0017603411 0.0009311085 0.00073991786 -380.48728 0 1626800 -380.48728 -380.48728 -3.4317348e-05 0.00052752049 -0.00089206683 0.0002615943 -380.48728 0 1626900 -380.48728 -380.48728 -5.5455615e-07 -1.5442917e-06 3.0200066e-07 -4.2137739e-07 -380.48728 0 1627000 -380.48728 -380.48728 -8.4025626e-09 5.0738117e-09 -7.0727778e-09 -2.3208722e-08 -380.48728 0 1627077 -380.48728 -380.48728 2.1436044e-09 1.824984e-09 2.2429134e-09 2.3629159e-09 -380.48728 0 Loop time of 1.73326 on 1 procs for 980 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.485687371 -380.487279757 -380.487279757 Force two-norm initial, final = 0.709407 4.26781e-12 Force max component initial, final = 0.597165 2.06356e-12 Final line search alpha, max atom move = 1 2.06356e-12 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5312 | 1.5312 | 1.5312 | 0.0 | 88.34 Neigh | 0.049685 | 0.049685 | 0.049685 | 0.0 | 2.87 Comm | 0.039071 | 0.039071 | 0.039071 | 0.0 | 2.25 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.0010166 | 0.0010166 | 0.0010166 | 0.0 | 0.06 Other | | 0.1121 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 Neighbor list builds = 72 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1627077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627077 -380.55121 -380.55121 -369.31646 2.720748 -480.22692 -630.44323 -380.55121 0 1627100 -380.55226 -380.55226 -35.964602 -42.212506 4.9352587 -70.616559 -380.55226 0 1627200 -380.55238 -380.55238 -10.276328 0.060506049 -7.5917701 -23.297719 -380.55238 0 1627300 -380.55239 -380.55239 3.7638385 1.2302914 2.6784227 7.3828015 -380.55239 0 1627400 -380.5524 -380.5524 -1.3686568 -0.95058834 -0.88157204 -2.2738101 -380.5524 0 1627500 -380.5524 -380.5524 0.0032824677 0.12644292 -0.045685583 -0.070909929 -380.5524 0 1627600 -380.5524 -380.5524 0.0090245766 0.0085266416 0.10406731 -0.085520226 -380.5524 0 1627700 -380.5524 -380.5524 -0.030470226 0.059079347 0.0089380325 -0.15942806 -380.5524 0 1627800 -380.5524 -380.5524 -0.0021022102 -0.061625462 0.046819431 0.0084993999 -380.5524 0 1627900 -380.5524 -380.5524 2.120831e-07 -5.5289504e-07 -2.8800297e-07 1.4771473e-06 -380.5524 0 1628000 -380.5524 -380.5524 7.2034017e-09 2.8858568e-09 -1.325698e-09 2.0050046e-08 -380.5524 0 1628100 -380.5524 -380.5524 3.1109333e-09 3.8653352e-09 1.7155235e-09 3.751941e-09 -380.5524 0 1628104 -380.5524 -380.5524 1.3863145e-09 -1.1129443e-09 2.265566e-09 3.0063218e-09 -380.5524 0 Loop time of 1.95362 on 1 procs for 1027 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.551205789 -380.552396346 -380.552396346 Force two-norm initial, final = 0.701141 3.90615e-12 Force max component initial, final = 0.550419 2.62463e-12 Final line search alpha, max atom move = 1 2.62463e-12 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6209 | 1.6209 | 1.6209 | 0.0 | 82.97 Neigh | 0.1634 | 0.1634 | 0.1634 | 0.0 | 8.36 Comm | 0.048235 | 0.048235 | 0.048235 | 0.0 | 2.47 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.01 Modify | 0.0011098 | 0.0011098 | 0.0011098 | 0.0 | 0.06 Other | | 0.1197 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5946 ave 5946 max 5946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 Neighbor list builds = 229 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1628104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628104 -380.60776 -380.60776 -266.46158 126.80483 -505.62319 -420.56637 -380.60776 0 1628200 -380.60824 -380.60824 1.192922 6.522276 2.075534 -5.0190441 -380.60824 0 1628300 -380.60825 -380.60825 -0.20837307 -2.343098 -1.2531563 2.9711351 -380.60825 0 1628400 -380.60825 -380.60825 1.1369332 2.1468557 1.3838693 -0.11992538 -380.60825 0 1628500 -380.60825 -380.60825 -0.028374491 0.10416318 -0.92021185 0.7309252 -380.60825 0 1628600 -380.60825 -380.60825 -0.030938922 -0.033741199 -0.037787124 -0.021288443 -380.60825 0 1628614 -380.60825 -380.60825 -0.020599526 -0.050593226 -0.041227808 0.030022455 -380.60825 0 Loop time of 0.937278 on 1 procs for 510 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.607759872 -380.608248658 -380.608248658 Force two-norm initial, final = 0.588401 6.41366e-05 Force max component initial, final = 0.441335 4.41435e-05 Final line search alpha, max atom move = 1 4.41435e-05 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82271 | 0.82271 | 0.82271 | 0.0 | 87.78 Neigh | 0.031963 | 0.031963 | 0.031963 | 0.0 | 3.41 Comm | 0.021277 | 0.021277 | 0.021277 | 0.0 | 2.27 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00054169 | 0.00054169 | 0.00054169 | 0.0 | 0.06 Other | | 0.06067 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1628614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628614 -380.64363 -380.64363 -113.52963 343.69228 -479.21074 -205.07044 -380.64363 0 1628700 -380.64384 -380.64384 3.6716391 3.1900158 5.3227918 2.5021097 -380.64384 0 1628800 -380.64384 -380.64384 2.4154399 2.3059085 4.0656145 0.87479672 -380.64384 0 1628900 -380.64384 -380.64384 -0.043389606 -0.04910081 -0.088566022 0.0074980143 -380.64384 0 1629000 -380.64384 -380.64384 -0.0017772933 -0.00015280558 -0.0025841979 -0.0025948763 -380.64384 0 1629100 -380.64384 -380.64384 -0.00010545667 -0.00015530396 -9.0357637e-05 -7.0708432e-05 -380.64384 0 1629200 -380.64384 -380.64384 -6.3200287e-07 -2.6054277e-06 1.2227779e-06 -5.1335881e-07 -380.64384 0 1629300 -380.64384 -380.64384 -3.0577206e-07 -2.201827e-07 -4.4140873e-07 -2.5572473e-07 -380.64384 0 1629382 -380.64384 -380.64384 -1.793722e-08 -2.4410276e-08 -8.2963381e-09 -2.1105045e-08 -380.64384 0 Loop time of 1.39735 on 1 procs for 768 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.643630614 -380.643843197 -380.643843197 Force two-norm initial, final = 0.545635 3.55998e-11 Force max component initial, final = 0.418211 2.12947e-11 Final line search alpha, max atom move = 1 2.12947e-11 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2503 | 1.2503 | 1.2503 | 0.0 | 89.48 Neigh | 0.022748 | 0.022748 | 0.022748 | 0.0 | 1.63 Comm | 0.030881 | 0.030881 | 0.030881 | 0.0 | 2.21 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00080252 | 0.00080252 | 0.00080252 | 0.0 | 0.06 Other | | 0.09245 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 1629382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629382 -380.65313 -380.65313 40.157718 543.08528 -422.82046 0.20833144 -380.65313 0 1629400 -380.65331 -380.65331 -7.4706803 -13.166305 1.1097471 -10.355483 -380.65331 0 1629500 -380.65331 -380.65331 -0.7680634 -3.4857629 0.58599454 0.59557814 -380.65331 0 1629600 -380.65331 -380.65331 0.54727524 -0.45543095 0.4148984 1.6823583 -380.65331 0 1629676 -380.65331 -380.65331 0.062565613 0.086323477 0.033713118 0.067660244 -380.65331 0 Loop time of 0.545392 on 1 procs for 294 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.653131277 -380.653311607 -380.653311607 Force two-norm initial, final = 0.600762 0.000101235 Force max component initial, final = 0.47392 7.53019e-05 Final line search alpha, max atom move = 1 7.53019e-05 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4772 | 0.4772 | 0.4772 | 0.0 | 87.50 Neigh | 0.019511 | 0.019511 | 0.019511 | 0.0 | 3.58 Comm | 0.012721 | 0.012721 | 0.012721 | 0.0 | 2.33 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.06 Other | | 0.03559 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1629676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629676 -380.6345 -380.6345 170.87395 662.84741 -352.08939 201.86384 -380.6345 0 1629700 -380.63476 -380.63476 -16.204961 5.5826332 -21.22602 -32.971497 -380.63476 0 1629800 -380.63479 -380.63479 -3.035681 -1.2130528 -3.4191625 -4.4748277 -380.63479 0 1629900 -380.63479 -380.63479 -0.41588875 -0.65973267 -0.29054737 -0.29738621 -380.63479 0 1630000 -380.63479 -380.63479 -0.0037718331 0.011461777 -0.1895353 0.16675802 -380.63479 0 1630100 -380.63479 -380.63479 5.8915033e-05 4.4860976e-05 0.0028881677 -0.0027562835 -380.63479 0 1630200 -380.63479 -380.63479 0.0014622156 -0.00085073129 0.002646515 0.0025908631 -380.63479 0 1630300 -380.63479 -380.63479 -5.3310167e-06 -5.7553939e-06 -1.0408124e-05 1.7046743e-07 -380.63479 0 1630400 -380.63479 -380.63479 1.1504926e-08 -2.8808355e-07 3.0535565e-07 1.7242677e-08 -380.63479 0 1630500 -380.63479 -380.63479 -1.6383822e-09 -9.8115583e-10 -4.9762486e-10 -3.436366e-09 -380.63479 0 Loop time of 1.46093 on 1 procs for 824 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 = -380.634498316 -380.634789548 -380.634789548 Force two-norm initial, final = 0.67905 5.24747e-12 Force max component initial, final = 0.578445 2.999e-12 Final line search alpha, max atom move = 1 2.999e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3128 | 1.3128 | 1.3128 | 0.0 | 89.86 Neigh | 0.018574 | 0.018574 | 0.018574 | 0.0 | 1.27 Comm | 0.031964 | 0.031964 | 0.031964 | 0.0 | 2.19 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.02 Modify | 0.00087309 | 0.00087309 | 0.00087309 | 0.0 | 0.06 Other | | 0.09649 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 1630500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630500 -380.58794 -380.58794 246.6082 649.4988 -285.8855 376.2113 -380.58794 0 1630600 -380.58846 -380.58846 0.72732619 3.944791 -4.35957 2.5967575 -380.58846 0 1630700 -380.58846 -380.58846 0.59909104 0.065757568 0.10856214 1.6229534 -380.58846 0 1630800 -380.58846 -380.58846 0.038340306 0.018914086 0.066974294 0.029132536 -380.58846 0 1630900 -380.58846 -380.58846 0.00024861934 0.0018022772 0.0005735205 -0.0016299396 -380.58846 0 1631000 -380.58846 -380.58846 2.4393818e-05 8.9613884e-05 -3.0624998e-05 1.4192569e-05 -380.58846 0 1631100 -380.58846 -380.58846 1.0989329e-08 2.5601424e-08 -4.5469918e-08 5.2836479e-08 -380.58846 0 1631200 -380.58846 -380.58846 -2.8487872e-08 -2.7693785e-08 -2.9699423e-08 -2.8070409e-08 -380.58846 0 1631228 -380.58846 -380.58846 5.419305e-09 1.0480575e-08 3.4917015e-09 2.2856378e-09 -380.58846 0 Loop time of 1.31225 on 1 procs for 728 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.587936218 -380.58846373 -380.58846373 Force two-norm initial, final = 0.703482 1.02318e-11 Force max component initial, final = 0.56686 9.14516e-12 Final line search alpha, max atom move = 1 9.14516e-12 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1606 | 1.1606 | 1.1606 | 0.0 | 88.44 Neigh | 0.034849 | 0.034849 | 0.034849 | 0.0 | 2.66 Comm | 0.029551 | 0.029551 | 0.029551 | 0.0 | 2.25 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.06 Other | | 0.08636 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1631228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631228 -380.51456 -380.51456 249.76971 496.11796 -247.81505 501.00623 -380.51456 0 1631300 -380.51537 -380.51537 4.1913619 9.331124 3.6817486 -0.43878688 -380.51537 0 1631400 -380.51539 -380.51539 11.465584 19.546271 19.064202 -4.2137203 -380.51539 0 1631500 -380.51539 -380.51539 0.15922928 0.59963162 0.16860222 -0.290546 -380.51539 0 1631600 -380.51539 -380.51539 -0.038814466 -0.081716995 -0.045713949 0.010987545 -380.51539 0 1631700 -380.51539 -380.51539 -0.022990942 -0.017486022 -0.095133344 0.043646539 -380.51539 0 1631800 -380.51539 -380.51539 -0.0022678479 -0.0074518898 0.0090197283 -0.0083713823 -380.51539 0 1631866 -380.51539 -380.51539 -0.0058236317 -0.0073764057 -0.0030319944 -0.0070624949 -380.51539 0 Loop time of 1.13529 on 1 procs for 638 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 = -380.514559851 -380.515389899 -380.515389899 Force two-norm initial, final = 0.657634 9.9163e-06 Force max component initial, final = 0.437336 6.43848e-06 Final line search alpha, max atom move = 1 6.43848e-06 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99399 | 0.99399 | 0.99399 | 0.0 | 87.55 Neigh | 0.042301 | 0.042301 | 0.042301 | 0.0 | 3.73 Comm | 0.025832 | 0.025832 | 0.025832 | 0.0 | 2.28 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.06 Other | | 0.07237 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 1631866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631866 -380.41555 -380.41555 186.31882 242.5999 -245.46893 561.82549 -380.41555 0 1631900 -380.41653 -380.41653 3.3468012 56.031564 -34.041979 -11.949181 -380.41653 0 1632000 -380.41661 -380.41661 0.68392812 0.81291108 0.51474181 0.72413146 -380.41661 0 1632100 -380.41661 -380.41661 0.026946322 0.0036834423 0.032061187 0.045094335 -380.41661 0 1632200 -380.41661 -380.41661 -0.0001353838 -0.00032942446 -0.00010769682 3.0969878e-05 -380.41661 0 1632300 -380.41661 -380.41661 1.0233804e-07 -3.4725223e-06 -4.0684511e-06 7.8479875e-06 -380.41661 0 1632398 -380.41661 -380.41661 1.7806136e-08 6.5179323e-08 -1.5766587e-08 4.0056713e-09 -380.41661 0 Loop time of 0.962715 on 1 procs for 532 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.41555015 -380.416610549 -380.416610549 Force two-norm initial, final = 0.583933 7.82035e-11 Force max component initial, final = 0.490516 5.69094e-11 Final line search alpha, max atom move = 1 5.69094e-11 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85448 | 0.85448 | 0.85448 | 0.0 | 88.76 Neigh | 0.023137 | 0.023137 | 0.023137 | 0.0 | 2.40 Comm | 0.021767 | 0.021767 | 0.021767 | 0.0 | 2.26 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.06 Other | | 0.06263 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 Neighbor list builds = 32 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1632398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632398 -380.29305 -380.29305 126.18048 -1.8252288 -218.38572 598.75238 -380.29305 0 1632400 -380.29316 -380.29316 8.0582529 44.486717 35.628698 -55.940656 -380.29316 0 1632500 -380.2944 -380.2944 -9.073451 -2.9906295 -18.62765 -5.6020738 -380.2944 0 1632600 -380.29442 -380.29442 -1.3958846 0.76993262 -8.6436053 3.6860188 -380.29442 0 1632700 -380.29442 -380.29442 -0.031208901 0.12204679 -0.011909672 -0.20376383 -380.29442 0 1632800 -380.29442 -380.29442 -0.0074969055 -0.0063992115 -0.0087923967 -0.0072991084 -380.29442 0 1632900 -380.29442 -380.29442 -0.00069366804 -0.00045856115 -0.00095310701 -0.00066933596 -380.29442 0 1633000 -380.29442 -380.29442 -7.71819e-05 -9.9942597e-05 -4.6887599e-05 -8.4715503e-05 -380.29442 0 1633100 -380.29442 -380.29442 -2.9241856e-07 -1.6500609e-07 -4.9956923e-07 -2.1268036e-07 -380.29442 0 1633200 -380.29442 -380.29442 1.4848737e-09 3.3146464e-09 2.7897495e-09 -1.6497749e-09 -380.29442 0 1633256 -380.29442 -380.29442 -3.3980487e-09 -4.7057887e-09 -5.1433183e-09 -3.4503902e-10 -380.29442 0 Loop time of 1.54835 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 = -380.293051529 -380.294416231 -380.294416231 Force two-norm initial, final = 0.568184 7.59785e-12 Force max component initial, final = 0.522836 4.4924e-12 Final line search alpha, max atom move = 1 4.4924e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3625 | 1.3625 | 1.3625 | 0.0 | 88.00 Neigh | 0.04841 | 0.04841 | 0.04841 | 0.0 | 3.13 Comm | 0.035699 | 0.035699 | 0.035699 | 0.0 | 2.31 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.00090432 | 0.00090432 | 0.00090432 | 0.0 | 0.06 Other | | 0.1006 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 Neighbor list builds = 60 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 : 1633256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633256 -380.15175 -380.15175 77.020685 -211.3179 -184.42243 626.80238 -380.15175 0 1633300 -380.15355 -380.15355 -4.1833689 2.9568404 -27.262843 11.755896 -380.15355 0 1633400 -380.15366 -380.15366 -0.79620904 3.3648981 -10.384354 4.6308289 -380.15366 0 1633500 -380.15366 -380.15366 0.02499121 0.17733767 -0.090743516 -0.011620522 -380.15366 0 1633600 -380.15366 -380.15366 0.0096749613 0.0066055874 0.010922209 0.011497087 -380.15366 0 1633700 -380.15366 -380.15366 0.00047903783 -0.00059123231 -0.0026246367 0.0046529825 -380.15366 0 1633800 -380.15366 -380.15366 1.1311143e-06 -1.043378e-05 2.2532698e-06 1.1573853e-05 -380.15366 0 1633900 -380.15366 -380.15366 -5.4948677e-07 -7.8882091e-07 -6.9946954e-07 -1.6016987e-07 -380.15366 0 1633987 -380.15366 -380.15366 -7.5661759e-08 8.0825434e-08 -1.6726839e-07 -1.4054232e-07 -380.15366 0 Loop time of 1.35461 on 1 procs for 731 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.151754692 -380.153657555 -380.153657555 Force two-norm initial, final = 0.615325 2.0959e-10 Force max component initial, final = 0.547397 1.46105e-10 Final line search alpha, max atom move = 1 1.46105e-10 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.178 | 1.178 | 1.178 | 0.0 | 86.96 Neigh | 0.057165 | 0.057165 | 0.057165 | 0.0 | 4.22 Comm | 0.031176 | 0.031176 | 0.031176 | 0.0 | 2.30 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.00089502 | 0.00089502 | 0.00089502 | 0.0 | 0.07 Other | | 0.08718 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 1633987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633987 -379.99769 -379.99769 20.906299 -397.94826 -178.62526 639.29242 -379.99769 0 1634000 -379.99982 -379.99982 -8.5722967 -19.670893 -19.013624 12.967627 -379.99982 0 1634100 -380.00034 -380.00034 -5.5944621 -12.535203 7.3655612 -11.613744 -380.00034 0 1634200 -380.00034 -380.00034 -0.15330014 -0.2127994 1.1777959 -1.424897 -380.00034 0 1634300 -380.00034 -380.00034 0.014081251 0.02606358 -0.021165184 0.037345357 -380.00034 0 1634400 -380.00034 -380.00034 -0.00083064672 -0.0039668512 -0.008844282 0.010319193 -380.00034 0 1634500 -380.00034 -380.00034 -2.4548984e-05 -2.6795036e-05 -2.561237e-05 -2.1239545e-05 -380.00034 0 1634600 -380.00034 -380.00034 1.2374524e-09 3.9891653e-09 2.1324261e-09 -2.4092341e-09 -380.00034 0 1634629 -380.00034 -380.00034 -5.7480641e-09 -7.2528809e-09 -6.623695e-09 -3.3676164e-09 -380.00034 0 Loop time of 1.13456 on 1 procs for 642 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.997691579 -380.000343569 -380.000343569 Force two-norm initial, final = 0.695415 1.24462e-11 Force max component initial, final = 0.558371 6.33757e-12 Final line search alpha, max atom move = 1 6.33757e-12 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0016 | 1.0016 | 1.0016 | 0.0 | 88.28 Neigh | 0.033919 | 0.033919 | 0.033919 | 0.0 | 2.99 Comm | 0.025614 | 0.025614 | 0.025614 | 0.0 | 2.26 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.05 Other | | 0.07264 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1634629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634629 -379.83798 -379.83798 12.307229 -450.17141 -147.21708 634.31018 -379.83798 0 1634700 -379.8413 -379.8413 -13.474591 -16.820125 -6.7968232 -16.806826 -379.8413 0 1634800 -379.84136 -379.84136 -7.3654838 -4.4406991 -9.8428099 -7.8129424 -379.84136 0 1634900 -379.84136 -379.84136 0.50971439 0.87587115 -0.89337395 1.546646 -379.84136 0 1635000 -379.84136 -379.84136 -0.1242563 -0.064328176 0.014408299 -0.32284904 -379.84136 0 1635100 -379.84136 -379.84136 0.29021061 0.29270471 0.39058821 0.1873389 -379.84136 0 1635200 -379.84136 -379.84136 0.001489448 0.0010998634 0.001640593 0.0017278875 -379.84136 0 1635300 -379.84136 -379.84136 1.6689195e-05 -1.3152783e-05 1.8306618e-05 4.491375e-05 -379.84136 0 1635400 -379.84136 -379.84136 1.1787149e-08 4.7068145e-09 4.0703745e-09 2.6584257e-08 -379.84136 0 1635500 -379.84136 -379.84136 -7.2314043e-09 -1.3062586e-08 -6.1687629e-10 -8.014751e-09 -379.84136 0 1635504 -379.84136 -379.84136 -7.3683482e-09 1.4849818e-10 -5.2620463e-09 -1.6991496e-08 -379.84136 0 Loop time of 1.55814 on 1 procs for 875 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.837975784 -379.841357499 -379.841357499 Force two-norm initial, final = 0.715725 1.58551e-11 Force max component initial, final = 0.554087 1.48383e-11 Final line search alpha, max atom move = 1 1.48383e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3698 | 1.3698 | 1.3698 | 0.0 | 87.91 Neigh | 0.051372 | 0.051372 | 0.051372 | 0.0 | 3.30 Comm | 0.035191 | 0.035191 | 0.035191 | 0.0 | 2.26 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00092387 | 0.00092387 | 0.00092387 | 0.0 | 0.06 Other | | 0.1006 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 1635504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635504 -379.68114 -379.68114 53.312198 -377.80032 -84.441351 622.17826 -379.68114 0 1635600 -379.68503 -379.68503 -24.100184 -30.267035 -3.4406821 -38.592836 -379.68503 0 1635700 -379.68508 -379.68508 -0.60292182 -0.55988651 -1.1053174 -0.1435615 -379.68508 0 1635800 -379.68508 -379.68508 -0.12536956 -0.14703255 -0.78950123 0.56042508 -379.68508 0 1635900 -379.68508 -379.68508 -0.10499964 -0.14541118 -0.037166065 -0.13242168 -379.68508 0 1636000 -379.68508 -379.68508 0.0013628944 -0.0037118569 -0.0054248472 0.013225387 -379.68508 0 1636100 -379.68508 -379.68508 -1.5734211e-05 9.6232378e-06 3.5132583e-06 -6.0339129e-05 -379.68508 0 1636200 -379.68508 -379.68508 1.95556e-07 1.0570091e-06 2.8516758e-07 -7.5550869e-07 -379.68508 0 1636300 -379.68508 -379.68508 2.0552865e-10 -1.0226401e-08 9.3700889e-09 1.4728977e-09 -379.68508 0 1636325 -379.68508 -379.68508 -6.2868592e-09 -7.5049989e-09 -5.0881837e-09 -6.2673949e-09 -379.68508 0 Loop time of 1.55385 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 = -379.681139309 -379.685078998 -379.685078998 Force two-norm initial, final = 0.669894 1.12745e-11 Force max component initial, final = 0.543582 6.56059e-12 Final line search alpha, max atom move = 1 6.56059e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3313 | 1.3313 | 1.3313 | 0.0 | 85.68 Neigh | 0.084792 | 0.084792 | 0.084792 | 0.0 | 5.46 Comm | 0.036983 | 0.036983 | 0.036983 | 0.0 | 2.38 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.0009191 | 0.0009191 | 0.0009191 | 0.0 | 0.06 Other | | 0.09965 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 Neighbor list builds = 121 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1636325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636325 -379.53593 -379.53593 109.10817 -264.6252 -23.092934 615.04264 -379.53593 0 1636400 -379.5398 -379.5398 76.839281 61.87958 69.792281 98.845982 -379.5398 0 1636500 -379.54016 -379.54016 -11.025157 -35.715502 -13.520385 16.160415 -379.54016 0 1636600 -379.54018 -379.54018 2.1272199 -0.82767263 1.1372363 6.0720959 -379.54018 0 1636700 -379.54018 -379.54018 -0.83298648 -0.66879227 -2.731517 0.90134982 -379.54018 0 1636800 -379.54018 -379.54018 0.0019039388 0.00038076422 -0.030250153 0.035581205 -379.54018 0 1636900 -379.54018 -379.54018 -0.046734297 -0.062102661 -0.0655564 -0.012543829 -379.54018 0 1637000 -379.54018 -379.54018 -0.00040812817 -0.00018556481 -9.2949883e-05 -0.00094586983 -379.54018 0 1637100 -379.54018 -379.54018 -3.2311412e-08 -2.4654815e-07 2.7913148e-07 -1.2951757e-07 -379.54018 0 1637192 -379.54018 -379.54018 5.0735029e-09 1.1722667e-08 8.6303898e-09 -5.1325477e-09 -379.54018 0 Loop time of 1.64994 on 1 procs for 867 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.535927173 -379.540181632 -379.540181632 Force two-norm initial, final = 0.618074 2.59881e-11 Force max component initial, final = 0.537485 1.02504e-11 Final line search alpha, max atom move = 1 1.02504e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3618 | 1.3618 | 1.3618 | 0.0 | 82.53 Neigh | 0.14483 | 0.14483 | 0.14483 | 0.0 | 8.78 Comm | 0.041177 | 0.041177 | 0.041177 | 0.0 | 2.50 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00089693 | 0.00089693 | 0.00089693 | 0.0 | 0.05 Other | | 0.1011 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 Neighbor list builds = 200 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1637192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637192 -379.41029 -379.41029 157.54725 -167.22171 19.687888 620.17558 -379.41029 0 1637200 -379.41287 -379.41287 205.37107 186.07112 132.50672 297.53537 -379.41287 0 1637300 -379.4146 -379.4146 -1.6845803 -6.1011319 -3.7201472 4.7675381 -379.4146 0 1637400 -379.4146 -379.4146 -1.3546967 -2.1059552 3.9173665 -5.8755015 -379.4146 0 1637500 -379.4146 -379.4146 -0.66309309 0.96554591 -1.2396441 -1.715181 -379.4146 0 1637600 -379.4146 -379.4146 -0.039559229 -0.26025633 0.27154549 -0.12996684 -379.4146 0 1637700 -379.4146 -379.4146 -0.050573617 -0.018219781 -0.064455892 -0.069045178 -379.4146 0 1637800 -379.4146 -379.4146 -0.00014080531 -0.0023021193 0.0017280268 0.0001516765 -379.4146 0 1637818 -379.4146 -379.4146 -4.8272899e-05 0.00063062122 -0.0006773202 -9.8119716e-05 -379.4146 0 Loop time of 1.15253 on 1 procs for 626 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.410292468 -379.414604782 -379.414604782 Force two-norm initial, final = 0.591906 9.80047e-07 Force max component initial, final = 0.542163 5.92323e-07 Final line search alpha, max atom move = 1 5.92323e-07 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99915 | 0.99915 | 0.99915 | 0.0 | 86.69 Neigh | 0.05199 | 0.05199 | 0.05199 | 0.0 | 4.51 Comm | 0.026861 | 0.026861 | 0.026861 | 0.0 | 2.33 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.06 Other | | 0.07369 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 1637818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637818 -379.31041 -379.31041 176.90409 -132.03359 39.080927 623.66495 -379.31041 0 1637900 -379.31429 -379.31429 18.812726 25.103932 33.088051 -1.7538061 -379.31429 0 1638000 -379.31436 -379.31436 -0.64443819 -1.6401947 -0.62173232 0.32861248 -379.31436 0 1638100 -379.31436 -379.31436 0.28294455 -0.52627675 0.93230789 0.44280251 -379.31436 0 1638200 -379.31436 -379.31436 -0.00083832338 -0.012165365 -0.019276815 0.02892721 -379.31436 0 1638300 -379.31436 -379.31436 0.00035385946 -0.00024607413 -9.5844686e-05 0.0014034972 -379.31436 0 1638400 -379.31436 -379.31436 3.6807013e-05 5.809886e-05 -0.00031108609 0.00036340827 -379.31436 0 1638500 -379.31436 -379.31436 2.2411039e-05 -1.839397e-05 2.2844574e-05 6.2782514e-05 -379.31436 0 1638600 -379.31436 -379.31436 1.9048099e-09 6.1030063e-09 -1.1629917e-08 1.1241341e-08 -379.31436 0 1638698 -379.31436 -379.31436 3.0406023e-09 3.9681888e-09 2.8645082e-09 2.2891099e-09 -379.31436 0 Loop time of 1.62585 on 1 procs for 880 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.310413991 -379.314364204 -379.314364204 Force two-norm initial, final = 0.581402 5.69755e-12 Force max component initial, final = 0.54546 3.47278e-12 Final line search alpha, max atom move = 1 3.47278e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4247 | 1.4247 | 1.4247 | 0.0 | 87.63 Neigh | 0.055 | 0.055 | 0.055 | 0.0 | 3.38 Comm | 0.037318 | 0.037318 | 0.037318 | 0.0 | 2.30 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.0011699 | 0.0011699 | 0.0011699 | 0.0 | 0.07 Other | | 0.1074 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35843 ave 35843 max 35843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35843 Ave neighs/atom = 308.991 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 : 1638698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638698 -379.23806 -379.23806 113.38604 -255.13279 31.055119 564.23578 -379.23806 0 1638700 -379.23817 -379.23817 18.739759 47.723424 59.801836 -51.305985 -379.23817 0 1638800 -379.24072 -379.24072 7.5805822 5.3213777 4.6840141 12.736355 -379.24072 0 1638900 -379.24073 -379.24073 -4.891344 -1.4775253 -3.3749716 -9.8215352 -379.24073 0 1639000 -379.24073 -379.24073 0.77765523 1.5730063 0.18708418 0.5728752 -379.24073 0 1639100 -379.24073 -379.24073 -0.058349561 0.038957083 -0.43716265 0.22315688 -379.24073 0 1639200 -379.24073 -379.24073 -0.0013908771 -0.0034284085 -0.019756228 0.019012005 -379.24073 0 1639300 -379.24073 -379.24073 -0.0033308341 -0.0027335214 -0.0025688874 -0.0046900936 -379.24073 0 1639400 -379.24073 -379.24073 0.00028940497 0.00038050164 0.00020277175 0.00028494152 -379.24073 0 1639500 -379.24073 -379.24073 2.7565138e-06 7.2938727e-06 -7.1689553e-07 1.6925642e-06 -379.24073 0 1639542 -379.24073 -379.24073 1.2876638e-08 -3.1097624e-08 -1.604678e-08 8.5774318e-08 -379.24073 0 Loop time of 1.4948 on 1 procs for 844 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 = -379.238059253 -379.240731958 -379.240731958 Force two-norm initial, final = 0.555184 9.31819e-11 Force max component initial, final = 0.493729 7.50464e-11 Final line search alpha, max atom move = 1 7.50464e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3103 | 1.3103 | 1.3103 | 0.0 | 87.66 Neigh | 0.052746 | 0.052746 | 0.052746 | 0.0 | 3.53 Comm | 0.034416 | 0.034416 | 0.034416 | 0.0 | 2.30 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.00085306 | 0.00085306 | 0.00085306 | 0.0 | 0.06 Other | | 0.0963 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 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 : 1639542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639542 -379.1883 -379.1883 -11.666234 -444.57818 -9.201582 418.78106 -379.1883 0 1639600 -379.18939 -379.18939 -12.68594 -49.249844 -2.3379116 13.529935 -379.18939 0 1639700 -379.18945 -379.18945 -3.1633279 -2.1575094 -5.5135352 -1.8189392 -379.18945 0 1639800 -379.18945 -379.18945 0.50418854 1.4018036 1.4913232 -1.3805611 -379.18945 0 1639900 -379.18945 -379.18945 0.029715696 0.62565319 0.11541165 -0.65191776 -379.18945 0 1640000 -379.18945 -379.18945 -0.0017078594 0.00034709437 0.00098917029 -0.0064598429 -379.18945 0 1640016 -379.18945 -379.18945 0.0066272904 0.0060714249 0.0055288852 0.0082815612 -379.18945 0 Loop time of 0.843847 on 1 procs for 474 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.188296815 -379.189449896 -379.189449896 Force two-norm initial, final = 0.538715 1.38063e-05 Force max component initial, final = 0.389177 7.24798e-06 Final line search alpha, max atom move = 1 7.24798e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73257 | 0.73257 | 0.73257 | 0.0 | 86.81 Neigh | 0.03688 | 0.03688 | 0.03688 | 0.0 | 4.37 Comm | 0.019635 | 0.019635 | 0.019635 | 0.0 | 2.33 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.06 Other | | 0.05416 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35802 ave 35802 max 35802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35802 Ave neighs/atom = 308.638 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 : 1640016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640016 -379.15791 -379.15791 -41.058219 -362.01547 -38.657815 277.49863 -379.15791 0 1640100 -379.15831 -379.15831 14.028828 23.163359 10.76925 8.1538744 -379.15831 0 1640200 -379.15832 -379.15832 -0.027416333 5.0208396 2.6573543 -7.7604429 -379.15832 0 1640300 -379.15833 -379.15833 -3.0031136 -3.8947106 -4.9425925 -0.17203769 -379.15833 0 1640400 -379.15833 -379.15833 2.4172214 2.8077664 4.5152984 -0.071400623 -379.15833 0 1640500 -379.15833 -379.15833 0.015283026 0.0026965534 0.018942576 0.024209949 -379.15833 0 1640552 -379.15833 -379.15833 -0.0016608702 -0.0045509115 -0.0042750657 0.0038433665 -379.15833 0 Loop time of 0.971737 on 1 procs for 536 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.157905906 -379.158327202 -379.158327202 Force two-norm initial, final = 0.402258 1.09029e-05 Force max component initial, final = 0.316963 3.98574e-06 Final line search alpha, max atom move = 1 3.98574e-06 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82293 | 0.82293 | 0.82293 | 0.0 | 84.69 Neigh | 0.064677 | 0.064677 | 0.064677 | 0.0 | 6.66 Comm | 0.023577 | 0.023577 | 0.023577 | 0.0 | 2.43 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.06 Other | | 0.0599 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35810 ave 35810 max 35810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35810 Ave neighs/atom = 308.707 Neighbor list builds = 88 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1640552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640552 -379.1483 -379.1483 -1.3121667 -107.68238 -24.948461 128.69434 -379.1483 0 1640600 -379.14839 -379.14839 10.510456 9.6661195 8.6570151 13.208235 -379.14839 0 1640700 -379.1484 -379.1484 4.0664337 8.1961367 1.1960045 2.8071597 -379.1484 0 1640800 -379.1484 -379.1484 -0.18684804 0.105082 -0.25046637 -0.41515974 -379.1484 0 1640900 -379.1484 -379.1484 -0.10558615 -0.11530164 -0.046605772 -0.15485105 -379.1484 0 1641000 -379.1484 -379.1484 -0.0033710946 0.0052439089 -0.011695358 -0.0036618345 -379.1484 0 1641100 -379.1484 -379.1484 -0.00032992936 -0.00085939596 0.00014496133 -0.00027535344 -379.1484 0 1641200 -379.1484 -379.1484 -0.00012738344 -9.8438297e-05 -0.00015534535 -0.00012836667 -379.1484 0 1641300 -379.1484 -379.1484 -2.6824353e-05 -2.7117162e-05 -2.8207329e-05 -2.5148567e-05 -379.1484 0 1641400 -379.1484 -379.1484 -2.1292826e-09 2.5331341e-08 -3.6070095e-09 -2.811218e-08 -379.1484 0 1641450 -379.1484 -379.1484 1.8774243e-09 3.4385471e-09 5.1050738e-09 -2.911348e-09 -379.1484 0 Loop time of 1.59686 on 1 procs for 898 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.148303553 -379.148403861 -379.148403861 Force two-norm initial, final = 0.149429 6.97165e-12 Force max component initial, final = 0.112688 4.47033e-12 Final line search alpha, max atom move = 1 4.47033e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3971 | 1.3971 | 1.3971 | 0.0 | 87.49 Neigh | 0.057721 | 0.057721 | 0.057721 | 0.0 | 3.61 Comm | 0.036749 | 0.036749 | 0.036749 | 0.0 | 2.30 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.01 Modify | 0.00098205 | 0.00098205 | 0.00098205 | 0.0 | 0.06 Other | | 0.1041 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5946 ave 5946 max 5946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 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 : 1641450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641450 -379.16028 -379.16028 45.940535 182.76766 6.5611025 -51.507159 -379.16028 0 1641500 -379.16033 -379.16033 -2.0784446 -3.987063 -0.16523121 -2.0830396 -379.16033 0 1641600 -379.16034 -379.16034 2.4219905 -0.22114643 5.7745135 1.7126045 -379.16034 0 1641700 -379.16034 -379.16034 2.3643702 0.10810464 2.1114624 4.8735435 -379.16034 0 1641800 -379.16034 -379.16034 0.076138252 0.54211265 0.13844367 -0.45214157 -379.16034 0 1641900 -379.16034 -379.16034 0.024883516 0.005769286 0.0012718467 0.067609415 -379.16034 0 1642000 -379.16034 -379.16034 0.0042364622 0.0016769625 -0.0033038367 0.014336261 -379.16034 0 1642100 -379.16034 -379.16034 0.00021229356 0.00015334775 0.00018525576 0.00029827717 -379.16034 0 1642200 -379.16034 -379.16034 1.6373239e-08 -2.8945477e-05 -3.1928844e-06 3.2187481e-05 -379.16034 0 1642300 -379.16034 -379.16034 6.2019837e-09 -4.7495726e-09 2.7156632e-08 -3.8011085e-09 -379.16034 0 1642334 -379.16034 -379.16034 1.0239186e-08 7.03016e-09 1.3435054e-08 1.0252345e-08 -379.16034 0 Loop time of 1.55614 on 1 procs for 884 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.160275352 -379.160338797 -379.160338797 Force two-norm initial, final = 0.166874 1.72995e-11 Force max component initial, final = 0.160042 1.17651e-11 Final line search alpha, max atom move = 1 1.17651e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3939 | 1.3939 | 1.3939 | 0.0 | 89.57 Neigh | 0.02166 | 0.02166 | 0.02166 | 0.0 | 1.39 Comm | 0.034703 | 0.034703 | 0.034703 | 0.0 | 2.23 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.0010393 | 0.0010393 | 0.0010393 | 0.0 | 0.07 Other | | 0.1046 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 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 : 1642334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642334 -379.19305 -379.19305 54.559114 402.54111 25.53122 -264.39499 -379.19305 0 1642400 -379.19344 -379.19344 -1.8810279 11.374107 -18.375991 1.3587998 -379.19344 0 1642500 -379.19346 -379.19346 -26.009695 -29.23979 -22.390607 -26.398687 -379.19346 0 1642600 -379.19347 -379.19347 0.91960102 1.8062369 1.5053155 -0.55274935 -379.19347 0 1642700 -379.19347 -379.19347 -0.90464517 -1.4368922 -0.41513473 -0.86190858 -379.19347 0 1642800 -379.19347 -379.19347 -0.044778627 -0.053415928 -0.031858608 -0.049061346 -379.19347 0 1642900 -379.19347 -379.19347 0.0056666379 -0.00090691664 0.011395445 0.0065113854 -379.19347 0 1643000 -379.19347 -379.19347 0.00010298212 -6.4413034e-05 5.0775844e-05 0.00032258356 -379.19347 0 1643100 -379.19347 -379.19347 4.4912157e-10 -1.1791385e-08 -3.2690888e-08 4.5829638e-08 -379.19347 0 1643200 -379.19347 -379.19347 -4.2308174e-09 -3.6552201e-08 -1.0281468e-08 3.4141216e-08 -379.19347 0 1643260 -379.19347 -379.19347 4.8821321e-09 5.5450189e-09 6.2082065e-09 2.8931709e-09 -379.19347 0 Loop time of 1.64557 on 1 procs for 926 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.193051522 -379.193467739 -379.193467739 Force two-norm initial, final = 0.423756 9.10026e-12 Force max component initial, final = 0.352494 5.43634e-12 Final line search alpha, max atom move = 1 5.43634e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4467 | 1.4467 | 1.4467 | 0.0 | 87.92 Neigh | 0.050914 | 0.050914 | 0.050914 | 0.0 | 3.09 Comm | 0.037906 | 0.037906 | 0.037906 | 0.0 | 2.30 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.00095534 | 0.00095534 | 0.00095534 | 0.0 | 0.06 Other | | 0.1089 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35826 ave 35826 max 35826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35826 Ave neighs/atom = 308.845 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 : 1643260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643260 -379.24612 -379.24612 -26.357716 428.24931 5.8298727 -513.15233 -379.24612 0 1643300 -379.24752 -379.24752 -26.372531 -33.227471 -30.145614 -15.744508 -379.24752 0 1643400 -379.24768 -379.24768 4.1023048 3.0940355 4.9677787 4.2451002 -379.24768 0 1643500 -379.24769 -379.24769 -0.24351497 3.0646781 0.77206611 -4.5672891 -379.24769 0 1643600 -379.24769 -379.24769 0.64089327 0.14678233 0.23258161 1.5433159 -379.24769 0 1643700 -379.24769 -379.24769 0.62407103 4.1011313 -0.2843415 -1.9445767 -379.24769 0 1643800 -379.24769 -379.24769 -0.0077203605 0.09533171 -0.10239466 -0.016098136 -379.24769 0 1643804 -379.24769 -379.24769 -0.0044658677 0.061687787 -0.062716191 -0.012369199 -379.24769 0 Loop time of 0.965987 on 1 procs for 544 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.246122059 -379.247687904 -379.247687904 Force two-norm initial, final = 0.589919 9.96192e-05 Force max component initial, final = 0.449328 5.49062e-05 Final line search alpha, max atom move = 1 5.49062e-05 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8245 | 0.8245 | 0.8245 | 0.0 | 85.35 Neigh | 0.056423 | 0.056423 | 0.056423 | 0.0 | 5.84 Comm | 0.023377 | 0.023377 | 0.023377 | 0.0 | 2.42 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.06 Other | | 0.06102 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 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 : 1643804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643804 -379.32377 -379.32377 -213.37207 184.13442 -31.454906 -792.79571 -379.32377 0 1643900 -379.3278 -379.3278 16.823602 -38.333142 27.399827 61.404122 -379.3278 0 1644000 -379.32787 -379.32787 1.1530498 -0.87106317 5.5893998 -1.2591871 -379.32787 0 1644100 -379.32788 -379.32788 0.73566023 0.99336163 1.4125912 -0.19897218 -379.32788 0 1644200 -379.32788 -379.32788 0.0049281748 0.0036809491 0.060418079 -0.049314504 -379.32788 0 1644300 -379.32788 -379.32788 -0.01686252 -0.031773392 -0.0068955128 -0.011918656 -379.32788 0 1644400 -379.32788 -379.32788 -0.0045729163 -0.0036916095 -0.0055014935 -0.0045256458 -379.32788 0 1644500 -379.32788 -379.32788 -0.00023187015 -0.0001485007 -0.00035114943 -0.00019596032 -379.32788 0 1644600 -379.32788 -379.32788 1.3920504e-07 1.3417801e-07 4.0687409e-07 -1.2343699e-07 -379.32788 0 1644700 -379.32788 -379.32788 -1.1570499e-08 -1.4115136e-09 5.4642887e-09 -3.8764271e-08 -379.32788 0 1644783 -379.32788 -379.32788 -4.760691e-09 3.6241333e-09 -1.1033287e-08 -6.8729195e-09 -379.32788 0 Loop time of 1.72746 on 1 procs for 979 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.323768281 -379.327876535 -379.327876535 Force two-norm initial, final = 0.72546 1.25351e-11 Force max component initial, final = 0.694028 9.654e-12 Final line search alpha, max atom move = 1 9.654e-12 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5113 | 1.5113 | 1.5113 | 0.0 | 87.49 Neigh | 0.060494 | 0.060494 | 0.060494 | 0.0 | 3.50 Comm | 0.040276 | 0.040276 | 0.040276 | 0.0 | 2.33 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.0010371 | 0.0010371 | 0.0010371 | 0.0 | 0.06 Other | | 0.1141 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 308.983 Neighbor list builds = 88 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1644783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644783 -379.43442 -379.43442 -327.7416 15.697494 -41.630497 -957.2918 -379.43442 0 1644800 -379.43893 -379.43893 -43.358537 36.693612 -60.189758 -106.57946 -379.43893 0 1644900 -379.4403 -379.4403 -59.998264 -31.237912 -39.341473 -109.41541 -379.4403 0 1645000 -379.44041 -379.44041 -1.2791774 -0.097083445 0.98058988 -4.7210385 -379.44041 0 1645100 -379.44041 -379.44041 0.28249812 0.63002739 -0.67042105 0.88788802 -379.44041 0 1645200 -379.44041 -379.44041 -0.32449887 -0.56801634 -0.38771561 -0.017764656 -379.44041 0 1645300 -379.44041 -379.44041 -0.32301645 -0.27342663 -0.34831024 -0.34731248 -379.44041 0 1645400 -379.44041 -379.44041 -0.022769949 -0.073393359 -0.085101495 0.090185008 -379.44041 0 1645500 -379.44041 -379.44041 0.015389135 0.0064002654 0.017964308 0.021802833 -379.44041 0 1645600 -379.44041 -379.44041 0.004740883 0.0070924379 0.0035632312 0.00356698 -379.44041 0 1645700 -379.44041 -379.44041 2.2828612e-05 -6.4923641e-05 1.6088467e-05 0.00011732101 -379.44041 0 1645800 -379.44041 -379.44041 -2.1020207e-05 -4.1519201e-05 -1.8534733e-05 -3.0066863e-06 -379.44041 0 1645900 -379.44041 -379.44041 3.9064675e-09 -3.157239e-06 1.6323294e-06 1.536629e-06 -379.44041 0 1646000 -379.44041 -379.44041 -2.4194721e-09 -1.87923e-09 -2.2486675e-10 -5.1543196e-09 -379.44041 0 1646064 -379.44041 -379.44041 -1.9050554e-10 -2.968155e-09 4.9234316e-09 -2.5267932e-09 -379.44041 0 Loop time of 2.37208 on 1 procs for 1281 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.434416467 -379.440414905 -379.440414905 Force two-norm initial, final = 0.858411 6.3918e-12 Force max component initial, final = 0.837602 4.30529e-12 Final line search alpha, max atom move = 1 4.30529e-12 Iterations, force evaluations = 1281 2562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9791 | 1.9791 | 1.9791 | 0.0 | 83.43 Neigh | 0.18183 | 0.18183 | 0.18183 | 0.0 | 7.67 Comm | 0.059711 | 0.059711 | 0.059711 | 0.0 | 2.52 Output | 0.00030661 | 0.00030661 | 0.00030661 | 0.0 | 0.01 Modify | 0.0013323 | 0.0013323 | 0.0013323 | 0.0 | 0.06 Other | | 0.1499 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 252 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1646064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646064 -379.57731 -379.57731 -302.27167 65.295544 -20.062314 -952.04825 -379.57731 0 1646100 -379.58273 -379.58273 -185.38225 -256.50693 -76.313313 -223.3265 -379.58273 0 1646200 -379.58309 -379.58309 8.5806638 15.630527 -4.9169373 15.028401 -379.58309 0 1646300 -379.5831 -379.5831 0.24072923 -0.23713871 0.99762705 -0.038300643 -379.5831 0 1646400 -379.5831 -379.5831 0.045095679 -0.010934402 0.12302201 0.023199427 -379.5831 0 1646500 -379.5831 -379.5831 -0.33205869 -0.24188905 -0.47715418 -0.27713282 -379.5831 0 1646600 -379.5831 -379.5831 0.017749605 0.013832874 0.019745308 0.019670632 -379.5831 0 1646700 -379.5831 -379.5831 -0.0019960943 -0.012576715 -0.0086317586 0.015220191 -379.5831 0 1646800 -379.5831 -379.5831 9.0823597e-05 6.6130717e-05 9.0147589e-05 0.00011619249 -379.5831 0 1646900 -379.5831 -379.5831 9.8954084e-07 8.9454346e-07 1.1252362e-06 9.4884291e-07 -379.5831 0 1647000 -379.5831 -379.5831 3.0371427e-08 3.2683893e-08 5.357359e-08 4.8567967e-09 -379.5831 0 1647056 -379.5831 -379.5831 -7.1808014e-10 -4.8317221e-09 2.9220751e-09 -2.4459342e-10 -379.5831 0 Loop time of 1.72559 on 1 procs for 992 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.577314056 -379.583097293 -379.583097293 Force two-norm initial, final = 0.860403 5.25536e-12 Force max component initial, final = 0.832517 4.22266e-12 Final line search alpha, max atom move = 1 4.22266e-12 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5034 | 1.5034 | 1.5034 | 0.0 | 87.12 Neigh | 0.06664 | 0.06664 | 0.06664 | 0.0 | 3.86 Comm | 0.040589 | 0.040589 | 0.040589 | 0.0 | 2.35 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.00097609 | 0.00097609 | 0.00097609 | 0.0 | 0.06 Other | | 0.1137 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 Neighbor list builds = 95 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1647056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647056 -379.74185 -379.74185 -206.96519 216.30731 23.81038 -861.01327 -379.74185 0 1647100 -379.74643 -379.74643 -61.094216 -44.323233 -32.342132 -106.61728 -379.74643 0 1647200 -379.74663 -379.74663 0.18957347 0.24400809 0.24034811 0.084364204 -379.74663 0 1647300 -379.74664 -379.74664 0.88691497 3.1884335 1.7097298 -2.2374184 -379.74664 0 1647400 -379.74664 -379.74664 0.60402934 0.19844092 1.065524 0.54812308 -379.74664 0 1647500 -379.74664 -379.74664 -0.17638073 -0.36495593 -0.17104443 0.0068581618 -379.74664 0 1647600 -379.74664 -379.74664 -0.0029269611 -0.0014896084 -0.0060113931 -0.001279882 -379.74664 0 1647700 -379.74664 -379.74664 1.3228269e-05 3.5135975e-05 2.0216622e-05 -1.5667789e-05 -379.74664 0 1647800 -379.74664 -379.74664 3.9363841e-09 -6.4689082e-08 3.4951287e-07 -2.7301464e-07 -379.74664 0 1647900 -379.74664 -379.74664 -7.178924e-09 -3.2336627e-09 -3.4019766e-09 -1.4901133e-08 -379.74664 0 1647931 -379.74664 -379.74664 -2.1225135e-09 1.1178187e-08 -2.1769145e-10 -1.7328036e-08 -379.74664 0 Loop time of 1.53887 on 1 procs for 875 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 = -379.741847241 -379.74663649 -379.74663649 Force two-norm initial, final = 0.805311 1.8304e-11 Force max component initial, final = 0.752564 1.5148e-11 Final line search alpha, max atom move = 1 1.5148e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3371 | 1.3371 | 1.3371 | 0.0 | 86.89 Neigh | 0.062181 | 0.062181 | 0.062181 | 0.0 | 4.04 Comm | 0.036328 | 0.036328 | 0.036328 | 0.0 | 2.36 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.01 Modify | 0.00089169 | 0.00089169 | 0.00089169 | 0.0 | 0.06 Other | | 0.1021 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 Neighbor list builds = 85 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 : 1647931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647931 -379.91539 -379.91539 -102.4424 377.01944 79.550786 -763.89744 -379.91539 0 1648000 -379.9192 -379.9192 -2.8405202 0.78078564 -24.043136 14.74079 -379.9192 0 1648100 -379.91922 -379.91922 -1.5902256 -2.5176008 -4.8385828 2.5855068 -379.91922 0 1648200 -379.91922 -379.91922 0.0055450686 -0.21294734 -0.11937019 0.34895273 -379.91922 0 1648300 -379.91922 -379.91922 -0.15141384 -0.16685627 -0.21191364 -0.075471621 -379.91922 0 1648400 -379.91922 -379.91922 -0.00030356261 -9.3108553e-05 3.2300932e-05 -0.0008498802 -379.91922 0 1648500 -379.91922 -379.91922 -3.6161911e-05 -2.2932151e-05 -3.6120143e-06 -8.1941568e-05 -379.91922 0 1648600 -379.91922 -379.91922 -3.5463522e-08 -3.6799887e-09 -5.9873026e-08 -4.283755e-08 -379.91922 0 1648691 -379.91922 -379.91922 8.9359698e-09 2.0568008e-08 5.8427351e-10 5.655628e-09 -379.91922 0 Loop time of 1.31335 on 1 procs for 760 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.91539173 -379.919220399 -379.919220399 Force two-norm initial, final = 0.775587 1.94147e-11 Force max component initial, final = 0.66749 1.79642e-11 Final line search alpha, max atom move = 1 1.79642e-11 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1608 | 1.1608 | 1.1608 | 0.0 | 88.38 Neigh | 0.032637 | 0.032637 | 0.032637 | 0.0 | 2.49 Comm | 0.030514 | 0.030514 | 0.030514 | 0.0 | 2.32 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00081968 | 0.00081968 | 0.00081968 | 0.0 | 0.06 Other | | 0.08843 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 1648691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648691 -380.08622 -380.08622 -42.890978 464.71623 131.39727 -724.78643 -380.08622 0 1648700 -380.08866 -380.08866 -140.33401 -70.724086 -201.69675 -148.5812 -380.08866 0 1648800 -380.08938 -380.08938 -1.3702547 -2.8876304 -1.912842 0.68970816 -380.08938 0 1648900 -380.08939 -380.08939 -0.36999644 -0.35258064 -0.38760088 -0.36980781 -380.08939 0 1649000 -380.08939 -380.08939 -0.14509747 -0.14322764 -0.18557083 -0.10649393 -380.08939 0 1649100 -380.08939 -380.08939 -0.53514665 -0.785474 -0.11646465 -0.70350129 -380.08939 0 1649200 -380.08939 -380.08939 -0.010581331 -0.0085425717 -0.012119102 -0.01108232 -380.08939 0 1649300 -380.08939 -380.08939 -7.3862474e-06 0.00010398792 -0.00031241151 0.00018626485 -380.08939 0 1649400 -380.08939 -380.08939 -4.5186854e-08 1.1023133e-05 -9.72978e-06 -1.4289132e-06 -380.08939 0 1649500 -380.08939 -380.08939 -1.0672669e-09 -3.6816568e-09 2.9895374e-09 -2.5096812e-09 -380.08939 0 1649599 -380.08939 -380.08939 1.4586404e-09 7.4842661e-09 2.3756118e-09 -5.4839566e-09 -380.08939 0 Loop time of 1.60503 on 1 procs for 908 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.086220419 -380.089388757 -380.089388757 Force two-norm initial, final = 0.784526 8.46122e-12 Force max component initial, final = 0.633225 6.53605e-12 Final line search alpha, max atom move = 1 6.53605e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3908 | 1.3908 | 1.3908 | 0.0 | 86.65 Neigh | 0.069019 | 0.069019 | 0.069019 | 0.0 | 4.30 Comm | 0.038236 | 0.038236 | 0.038236 | 0.0 | 2.38 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.00093293 | 0.00093293 | 0.00093293 | 0.0 | 0.06 Other | | 0.1059 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 Neighbor list builds = 92 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1649599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649599 -380.24555 -380.24555 -80.358221 389.82316 149.58164 -780.47946 -380.24555 0 1649600 -380.24576 -380.24576 129.25987 170.65076 98.027651 119.1012 -380.24576 0 1649700 -380.24839 -380.24839 1.4267549 1.5760719 7.4210212 -4.7168284 -380.24839 0 1649800 -380.2484 -380.2484 -0.27249818 0.97294516 -0.84323117 -0.94720852 -380.2484 0 1649900 -380.2484 -380.2484 1.6771461 1.342468 1.4579833 2.230987 -380.2484 0 1650000 -380.2484 -380.2484 -0.075249624 0.90717506 -0.9875044 -0.14541953 -380.2484 0 1650100 -380.2484 -380.2484 0.05862368 0.087022951 0.015565985 0.073282102 -380.2484 0 1650116 -380.2484 -380.2484 0.01718214 -0.033930869 0.061470488 0.0240068 -380.2484 0 Loop time of 0.930048 on 1 procs for 517 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.245545368 -380.248404206 -380.248404206 Force two-norm initial, final = 0.792872 6.49184e-05 Force max component initial, final = 0.681839 5.36965e-05 Final line search alpha, max atom move = 1 5.36965e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79761 | 0.79761 | 0.79761 | 0.0 | 85.76 Neigh | 0.047617 | 0.047617 | 0.047617 | 0.0 | 5.12 Comm | 0.022798 | 0.022798 | 0.022798 | 0.0 | 2.45 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 0.06 Other | | 0.06135 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35970 ave 35970 max 35970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35970 Ave neighs/atom = 310.086 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 : 1650116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650116 -380.38793 -380.38793 -162.33737 181.87867 143.45597 -812.34677 -380.38793 0 1650200 -380.39029 -380.39029 -18.844311 1.9034765 7.4697856 -65.906195 -380.39029 0 1650300 -380.39031 -380.39031 3.7280415 1.3672759 5.6417093 4.1751394 -380.39031 0 1650400 -380.39031 -380.39031 0.02729405 0.019568921 0.021478021 0.040835208 -380.39031 0 1650500 -380.39031 -380.39031 0.016395083 0.017504843 0.017265197 0.014415208 -380.39031 0 1650600 -380.39031 -380.39031 3.4035046e-06 -7.9935245e-05 4.6363834e-05 4.3781925e-05 -380.39031 0 1650700 -380.39031 -380.39031 1.199143e-06 5.0887041e-07 1.8317923e-06 1.2567663e-06 -380.39031 0 1650800 -380.39031 -380.39031 6.5401286e-09 3.2076678e-09 -1.2532543e-08 2.8945261e-08 -380.39031 0 1650809 -380.39031 -380.39031 2.677522e-09 2.8317629e-09 5.9670776e-09 -7.6627463e-10 -380.39031 0 Loop time of 1.19305 on 1 procs for 693 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.387930624 -380.390313766 -380.390313766 Force two-norm initial, final = 0.753585 8.39085e-12 Force max component initial, final = 0.709626 5.21149e-12 Final line search alpha, max atom move = 1 5.21149e-12 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0289 | 1.0289 | 1.0289 | 0.0 | 86.24 Neigh | 0.057337 | 0.057337 | 0.057337 | 0.0 | 4.81 Comm | 0.028663 | 0.028663 | 0.028663 | 0.0 | 2.40 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.06 Other | | 0.07735 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35986 ave 35986 max 35986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35986 Ave neighs/atom = 310.224 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 : 1650809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650809 -380.5078 -380.5078 -201.18588 -27.218626 167.60063 -743.93964 -380.5078 0 1650900 -380.5095 -380.5095 -4.3433271 -15.984177 -4.8145942 7.7687898 -380.5095 0 1651000 -380.50954 -380.50954 0.07639279 -0.016996362 -1.0408998 1.2870745 -380.50954 0 1651100 -380.50954 -380.50954 -0.033713516 -0.079919245 -0.49224041 0.4710191 -380.50954 0 1651200 -380.50954 -380.50954 0.020347009 0.049220777 -0.0010839526 0.012904203 -380.50954 0 1651300 -380.50954 -380.50954 0.0016514183 -0.0039897155 -0.0018489493 0.01079292 -380.50954 0 1651400 -380.50954 -380.50954 0.0094868462 0.012279141 0.0073204117 0.008860986 -380.50954 0 1651500 -380.50954 -380.50954 0.0034704568 0.00056138512 0.005114205 0.0047357804 -380.50954 0 1651591 -380.50954 -380.50954 8.2139246e-06 2.3196964e-06 1.4877591e-06 2.0834318e-05 -380.50954 0 Loop time of 1.45504 on 1 procs for 782 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.50780095 -380.50953897 -380.50953897 Force two-norm initial, final = 0.678108 1.89142e-08 Force max component initial, final = 0.649792 1.82018e-08 Final line search alpha, max atom move = 1 1.82018e-08 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2021 | 1.2021 | 1.2021 | 0.0 | 82.61 Neigh | 0.12147 | 0.12147 | 0.12147 | 0.0 | 8.35 Comm | 0.037601 | 0.037601 | 0.037601 | 0.0 | 2.58 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00085521 | 0.00085521 | 0.00085521 | 0.0 | 0.06 Other | | 0.09287 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36026 ave 36026 max 36026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36026 Ave neighs/atom = 310.569 Neighbor list builds = 168 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1651591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651591 -380.60075 -380.60075 -240.23068 -263.00431 180.97678 -638.66452 -380.60075 0 1651600 -380.60153 -380.60153 37.544002 98.99544 6.7148963 6.9216702 -380.60153 0 1651700 -380.60199 -380.60199 -6.3674239 8.4989311 1.961689 -29.562892 -380.60199 0 1651800 -380.60199 -380.60199 0.071175735 -1.4131386 0.23034477 1.396321 -380.60199 0 1651900 -380.602 -380.602 -0.16636366 0.27123171 -0.90387705 0.13355435 -380.602 0 1652000 -380.602 -380.602 -0.16332329 -0.21650311 -0.27430815 0.00084138593 -380.602 0 1652100 -380.602 -380.602 -6.0294943e-05 0.00045331125 0.00054294888 -0.001177145 -380.602 0 1652200 -380.602 -380.602 4.2728985e-05 4.6886335e-05 3.551376e-05 4.5786858e-05 -380.602 0 1652300 -380.602 -380.602 -4.6585899e-08 -6.9882187e-07 5.7301986e-07 -1.3955686e-08 -380.602 0 1652400 -380.602 -380.602 -8.1923788e-10 -1.5930656e-08 5.3530527e-09 8.1198899e-09 -380.602 0 1652407 -380.602 -380.602 1.5954827e-09 1.2310756e-08 -2.2705399e-08 1.5181092e-08 -380.602 0 Loop time of 1.42933 on 1 procs for 816 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.600746552 -380.601995392 -380.601995392 Force two-norm initial, final = 0.631942 2.70032e-11 Force max component initial, final = 0.55776 1.98215e-11 Final line search alpha, max atom move = 1 1.98215e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2325 | 1.2325 | 1.2325 | 0.0 | 86.23 Neigh | 0.068055 | 0.068055 | 0.068055 | 0.0 | 4.76 Comm | 0.034591 | 0.034591 | 0.034591 | 0.0 | 2.42 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00086522 | 0.00086522 | 0.00086522 | 0.0 | 0.06 Other | | 0.09314 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36038 ave 36038 max 36038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36038 Ave neighs/atom = 310.672 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 : 1652407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652407 -380.66632 -380.66632 -277.35184 -497.79745 173.97802 -508.23609 -380.66632 0 1652500 -380.66717 -380.66717 0.68729279 -17.168442 12.540346 6.6899744 -380.66717 0 1652600 -380.66717 -380.66717 -0.9370217 0.53434126 -3.1223827 -0.22302365 -380.66717 0 1652700 -380.66717 -380.66717 -0.010825153 -0.0040095926 -0.013136154 -0.015329711 -380.66717 0 1652765 -380.66717 -380.66717 0.0014766354 0.0087094031 -0.00018348022 -0.0040960167 -380.66717 0 Loop time of 0.618564 on 1 procs for 358 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.66632224 -380.667171082 -380.667171082 Force two-norm initial, final = 0.644756 8.47045e-06 Force max component initial, final = 0.443778 7.60518e-06 Final line search alpha, max atom move = 1 7.60518e-06 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5314 | 0.5314 | 0.5314 | 0.0 | 85.91 Neigh | 0.032082 | 0.032082 | 0.032082 | 0.0 | 5.19 Comm | 0.014985 | 0.014985 | 0.014985 | 0.0 | 2.42 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 0.06 Other | | 0.03967 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 1652765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652765 -380.70574 -380.70574 -242.10891 -614.40017 211.85112 -323.77769 -380.70574 0 1652800 -380.70616 -380.70616 9.5251288 8.8090976 9.4499711 10.316318 -380.70616 0 1652900 -380.70618 -380.70618 -0.61613707 -3.3307583 0.63526008 0.84708705 -380.70618 0 1653000 -380.70618 -380.70618 -0.013276788 -0.019980149 -0.038144869 0.018294655 -380.70618 0 1653100 -380.70618 -380.70618 -0.014912686 -0.024115022 -0.013481723 -0.0071413146 -380.70618 0 1653200 -380.70618 -380.70618 -5.0342698e-05 -3.8656709e-05 -6.0108861e-05 -5.2262524e-05 -380.70618 0 1653300 -380.70618 -380.70618 -3.2876964e-08 -3.761542e-08 -3.6594653e-08 -2.4420818e-08 -380.70618 0 1653326 -380.70618 -380.70618 -2.3001802e-09 2.7364039e-09 -8.1532813e-09 -1.4836631e-09 -380.70618 0 Loop time of 0.96629 on 1 procs for 561 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 = -380.705739584 -380.706181656 -380.706181656 Force two-norm initial, final = 0.636127 1.37801e-11 Force max component initial, final = 0.536371 7.11451e-12 Final line search alpha, max atom move = 1 7.11451e-12 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86052 | 0.86052 | 0.86052 | 0.0 | 89.05 Neigh | 0.017477 | 0.017477 | 0.017477 | 0.0 | 1.81 Comm | 0.022123 | 0.022123 | 0.022123 | 0.0 | 2.29 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.06 Other | | 0.06544 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 1653326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653326 -380.71972 -380.71972 -137.49214 -574.58306 279.70896 -117.60233 -380.71972 0 1653400 -380.71991 -380.71991 1.0063639 0.49985442 1.0230399 1.4961973 -380.71991 0 1653500 -380.71991 -380.71991 0.17576439 0.74420572 1.3909196 -1.6078322 -380.71991 0 1653600 -380.71991 -380.71991 -0.93995225 -0.89285192 -1.6816054 -0.24539946 -380.71991 0 1653700 -380.71991 -380.71991 0.0060680008 0.018347444 0.00023641431 -0.0003798559 -380.71991 0 1653800 -380.71991 -380.71991 -0.0020513668 0.00054146901 -0.0034628079 -0.0032327614 -380.71991 0 1653900 -380.71991 -380.71991 1.7905581e-05 1.8688823e-05 2.4236734e-05 1.0791186e-05 -380.71991 0 1654000 -380.71991 -380.71991 4.654104e-07 -4.7528354e-06 -2.0178118e-07 6.3508478e-06 -380.71991 0 1654100 -380.71991 -380.71991 -1.2863358e-08 8.7363107e-09 -7.6833406e-08 2.950702e-08 -380.71991 0 1654145 -380.71991 -380.71991 -2.636221e-09 -8.207138e-09 -1.7330006e-09 2.0314755e-09 -380.71991 0 Loop time of 1.39398 on 1 procs for 819 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.719718946 -380.719913117 -380.719913117 Force two-norm initial, final = 0.567689 1.41687e-11 Force max component initial, final = 0.501523 7.16554e-12 Final line search alpha, max atom move = 1 7.16554e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2514 | 1.2514 | 1.2514 | 0.0 | 89.77 Neigh | 0.013391 | 0.013391 | 0.013391 | 0.0 | 0.96 Comm | 0.031803 | 0.031803 | 0.031803 | 0.0 | 2.28 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.01 Modify | 0.00090647 | 0.00090647 | 0.00090647 | 0.0 | 0.07 Other | | 0.09629 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 1654145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654145 -380.70884 -380.70884 7.1118234 -404.89378 351.09655 75.132697 -380.70884 0 1654200 -380.70896 -380.70896 1.4675066 0.87645488 1.9422163 1.5838486 -380.70896 0 1654300 -380.70896 -380.70896 -1.9037565 -1.7085792 0.019706688 -4.022397 -380.70896 0 1654400 -380.70896 -380.70896 -0.20721291 -0.048282221 -0.39278651 -0.18056999 -380.70896 0 1654500 -380.70896 -380.70896 -0.062066331 -0.062462004 -0.057185998 -0.066550991 -380.70896 0 1654600 -380.70896 -380.70896 -0.00036157442 -2.2921581e-06 -0.00032931853 -0.00075311258 -380.70896 0 1654666 -380.70896 -380.70896 -0.000275209 5.5740358e-05 0.00033645437 -0.0012178217 -380.70896 0 Loop time of 0.904864 on 1 procs for 521 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 = -380.708839024 -380.708963513 -380.708963513 Force two-norm initial, final = 0.472486 1.27527e-06 Force max component initial, final = 0.353376 1.06283e-06 Final line search alpha, max atom move = 1 1.06283e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80665 | 0.80665 | 0.80665 | 0.0 | 89.15 Neigh | 0.014934 | 0.014934 | 0.014934 | 0.0 | 1.65 Comm | 0.020759 | 0.020759 | 0.020759 | 0.0 | 2.29 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.06 Other | | 0.06182 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 1654666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654666 -380.73958 -380.73958 -174.30168 -98.094035 -196.6424 -228.16862 -380.73958 0 1654700 -380.73968 -380.73968 4.9175225 13.487748 8.73923 -7.4744101 -380.73968 0 1654800 -380.7397 -380.7397 -3.5911484 -9.4093372 -4.4880189 3.1239109 -380.7397 0 1654900 -380.7397 -380.7397 -0.027509233 0.045027381 0.051161532 -0.17871661 -380.7397 0 1655000 -380.7397 -380.7397 0.0076256408 0.0080691096 -0.0097117099 0.024519523 -380.7397 0 1655100 -380.7397 -380.7397 -1.5019465e-05 -2.2535055e-05 -8.5750582e-06 -1.3948283e-05 -380.7397 0 1655200 -380.7397 -380.7397 2.7234857e-08 -4.6719309e-09 7.4243911e-08 1.2132589e-08 -380.7397 0 1655231 -380.7397 -380.7397 3.7028235e-09 2.0712418e-09 9.6537599e-10 8.0718528e-09 -380.7397 0 Loop time of 1.02805 on 1 procs for 565 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.739582359 -380.7396985 -380.7396985 Force two-norm initial, final = 0.277989 7.72134e-12 Force max component initial, final = 0.199138 7.04449e-12 Final line search alpha, max atom move = 1 7.04449e-12 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85813 | 0.85813 | 0.85813 | 0.0 | 83.47 Neigh | 0.077621 | 0.077621 | 0.077621 | 0.0 | 7.55 Comm | 0.026073 | 0.026073 | 0.026073 | 0.0 | 2.54 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.06 Other | | 0.06552 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 112 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1655231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655231 -380.7074 -380.7074 186.77869 -145.26035 464.74131 240.8551 -380.7074 0 1655300 -380.7076 -380.7076 0.29946451 -11.462223 -1.7563687 14.116985 -380.7076 0 1655400 -380.7076 -380.7076 -0.76101532 0.46517329 -2.1277168 -0.62050241 -380.7076 0 1655500 -380.7076 -380.7076 -0.33437731 -0.090001352 1.2010559 -2.1141865 -380.7076 0 1655600 -380.70761 -380.70761 -0.022659176 -0.014208758 -0.032967219 -0.020801552 -380.70761 0 1655700 -380.70761 -380.70761 -0.0010928581 -0.0026605824 -0.0012849744 0.00066698243 -380.70761 0 1655800 -380.70761 -380.70761 -1.4542633e-05 -0.00011496506 -9.6904331e-06 8.1027593e-05 -380.70761 0 1655900 -380.70761 -380.70761 5.0730738e-07 -2.4016545e-06 2.0291034e-06 1.8944733e-06 -380.70761 0 1656000 -380.70761 -380.70761 -5.2958346e-08 -6.9616523e-08 -6.098132e-08 -2.8277197e-08 -380.70761 0 1656022 -380.70761 -380.70761 1.5165379e-08 2.3368904e-08 1.1852761e-08 1.0274473e-08 -380.70761 0 Loop time of 1.36915 on 1 procs for 791 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.707401803 -380.707605139 -380.707605139 Force two-norm initial, final = 0.475192 3.11452e-11 Force max component initial, final = 0.405562 2.04e-11 Final line search alpha, max atom move = 1 2.04e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2188 | 1.2188 | 1.2188 | 0.0 | 89.02 Neigh | 0.023937 | 0.023937 | 0.023937 | 0.0 | 1.75 Comm | 0.031498 | 0.031498 | 0.031498 | 0.0 | 2.30 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.00087309 | 0.00087309 | 0.00087309 | 0.0 | 0.06 Other | | 0.09388 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 1656022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656022 -380.6553 -380.6553 318.69422 49.232298 495.60001 411.25033 -380.6553 0 1656100 -380.65578 -380.65578 -1.9982531 -7.1946501 0.45396319 0.74592769 -380.65578 0 1656200 -380.65579 -380.65579 0.099364349 0.68760842 -0.75800671 0.36849134 -380.65579 0 1656300 -380.65579 -380.65579 0.4826451 0.23853085 0.63226322 0.57714124 -380.65579 0 1656400 -380.65579 -380.65579 0.039660853 0.071068942 0.22292264 -0.17500902 -380.65579 0 1656500 -380.65579 -380.65579 0.001053785 0.0016170811 -3.751972e-06 0.001548026 -380.65579 0 1656600 -380.65579 -380.65579 1.7624135e-05 1.1406241e-05 2.1026007e-05 2.0440157e-05 -380.65579 0 1656700 -380.65579 -380.65579 4.9595213e-07 3.115416e-07 6.9017114e-07 4.8614367e-07 -380.65579 0 1656800 -380.65579 -380.65579 1.4297009e-08 7.2674447e-08 -2.7226796e-08 -2.5566239e-09 -380.65579 0 1656900 -380.65579 -380.65579 8.3422318e-09 6.6842975e-09 3.3489081e-09 1.499349e-08 -380.65579 0 1656919 -380.65579 -380.65579 4.6882141e-09 -6.0620925e-13 2.746709e-09 1.1318539e-08 -380.65579 0 Loop time of 1.55811 on 1 procs for 897 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.655302177 -380.655791006 -380.655791006 Force two-norm initial, final = 0.567419 1.03372e-11 Force max component initial, final = 0.432547 9.87947e-12 Final line search alpha, max atom move = 1 9.87947e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3773 | 1.3773 | 1.3773 | 0.0 | 88.40 Neigh | 0.038857 | 0.038857 | 0.038857 | 0.0 | 2.49 Comm | 0.03598 | 0.03598 | 0.03598 | 0.0 | 2.31 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.00095034 | 0.00095034 | 0.00095034 | 0.0 | 0.06 Other | | 0.1048 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 51 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1656919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656919 -380.59135 -380.59135 376.90844 89.102706 471.84585 569.77677 -380.59135 0 1657000 -380.59243 -380.59243 3.270402 36.363843 -34.309651 7.7570136 -380.59243 0 1657100 -380.59244 -380.59244 3.0412266 5.3203493 0.3519998 3.4513307 -380.59244 0 1657200 -380.59244 -380.59244 -0.064429253 0.3043014 -0.2796089 -0.21798026 -380.59244 0 1657280 -380.59244 -380.59244 0.0020748008 -0.00065466814 0.0054155553 0.0014635152 -380.59244 0 Loop time of 0.63878 on 1 procs for 361 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.591352762 -380.592439079 -380.592439079 Force two-norm initial, final = 0.658727 7.77086e-06 Force max component initial, final = 0.497395 4.72814e-06 Final line search alpha, max atom move = 1 4.72814e-06 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55102 | 0.55102 | 0.55102 | 0.0 | 86.26 Neigh | 0.030645 | 0.030645 | 0.030645 | 0.0 | 4.80 Comm | 0.015295 | 0.015295 | 0.015295 | 0.0 | 2.39 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.06 Other | | 0.0414 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36050 ave 36050 max 36050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36050 Ave neighs/atom = 310.776 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 : 1657280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657280 -380.52479 -380.52479 271.57318 -162.47811 385.24454 591.95311 -380.52479 0 1657300 -380.52598 -380.52598 17.420523 14.469545 19.608759 18.183265 -380.52598 0 1657400 -380.5261 -380.5261 0.40765086 2.0704985 4.5266537 -5.3741997 -380.5261 0 1657500 -380.52611 -380.52611 0.22175376 -0.56685541 0.70168172 0.53043498 -380.52611 0 1657600 -380.52611 -380.52611 0.036774601 -0.1005377 0.12159765 0.089263858 -380.52611 0 1657700 -380.52611 -380.52611 0.008153806 0.00064296232 0.030222849 -0.0064043933 -380.52611 0 1657800 -380.52611 -380.52611 0.0019972338 0.0011285144 0.0069407787 -0.0020775916 -380.52611 0 1657900 -380.52611 -380.52611 0.00041885138 0.0001783639 0.001494464 -0.00041627375 -380.52611 0 1658000 -380.52611 -380.52611 1.0594015e-05 4.7698689e-05 4.3047598e-05 -5.8964242e-05 -380.52611 0 1658077 -380.52611 -380.52611 3.7868858e-07 3.737829e-07 3.5707286e-07 4.0520998e-07 -380.52611 0 Loop time of 1.37981 on 1 procs for 797 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.524789153 -380.526105474 -380.526105474 Force two-norm initial, final = 0.642834 5.76354e-10 Force max component initial, final = 0.516891 3.53804e-10 Final line search alpha, max atom move = 1 3.53804e-10 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2168 | 1.2168 | 1.2168 | 0.0 | 88.18 Neigh | 0.039062 | 0.039062 | 0.039062 | 0.0 | 2.83 Comm | 0.031748 | 0.031748 | 0.031748 | 0.0 | 2.30 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.01 Modify | 0.00088072 | 0.00088072 | 0.00088072 | 0.0 | 0.06 Other | | 0.09116 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36030 ave 36030 max 36030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36030 Ave neighs/atom = 310.603 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 : 1658077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658077 -380.46104 -380.46104 102.33933 -464.30865 280.14404 491.1826 -380.46104 0 1658100 -380.46187 -380.46187 -46.63398 -16.286918 -74.327402 -49.287621 -380.46187 0 1658200 -380.46201 -380.46201 20.968237 14.992658 7.4975338 40.414521 -380.46201 0 1658300 -380.46203 -380.46203 -3.8659244 -2.3691538 -3.2613738 -5.9672456 -380.46203 0 1658400 -380.46203 -380.46203 3.3267444 3.4208266 3.1462334 3.4131733 -380.46203 0 1658500 -380.46203 -380.46203 -0.30793179 -0.20937987 -0.30989411 -0.4045214 -380.46203 0 1658600 -380.46203 -380.46203 0.20421614 0.33156147 0.047494964 0.23359199 -380.46203 0 1658700 -380.46203 -380.46203 -0.020449392 -0.036492801 0.054912229 -0.079767604 -380.46203 0 1658800 -380.46203 -380.46203 0.00110047 0.0079511225 0.0026519757 -0.0073016883 -380.46203 0 1658900 -380.46203 -380.46203 4.0137967e-05 4.5103612e-05 4.4400237e-05 3.0910052e-05 -380.46203 0 1659000 -380.46203 -380.46203 6.3327475e-09 1.3124857e-08 -6.9133059e-09 1.2786691e-08 -380.46203 0 1659065 -380.46203 -380.46203 6.921254e-09 -1.0311373e-08 2.0775669e-08 1.0299467e-08 -380.46203 0 Loop time of 1.84203 on 1 procs for 988 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.461036666 -380.462031685 -380.462031685 Force two-norm initial, final = 0.645477 2.50469e-11 Force max component initial, final = 0.428985 1.81438e-11 Final line search alpha, max atom move = 1 1.81438e-11 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5254 | 1.5254 | 1.5254 | 0.0 | 82.81 Neigh | 0.15317 | 0.15317 | 0.15317 | 0.0 | 8.32 Comm | 0.046643 | 0.046643 | 0.046643 | 0.0 | 2.53 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.02 Modify | 0.0010259 | 0.0010259 | 0.0010259 | 0.0 | 0.06 Other | | 0.1155 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36002 ave 36002 max 36002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36002 Ave neighs/atom = 310.362 Neighbor list builds = 200 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1659065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659065 -380.40671 -380.40671 27.541346 -485.05778 187.24048 380.44133 -380.40671 0 1659100 -380.40728 -380.40728 -1.9209524 38.609482 -51.751243 7.378903 -380.40728 0 1659200 -380.40733 -380.40733 -3.6912307 -3.9623866 -3.0322505 -4.079055 -380.40733 0 1659300 -380.40733 -380.40733 -0.2404914 0.049500922 -1.1887817 0.41780657 -380.40733 0 1659400 -380.40733 -380.40733 -0.28378142 -0.29781435 -0.29660486 -0.25692506 -380.40733 0 1659500 -380.40733 -380.40733 -0.00028283849 -0.0022064696 -0.00076706638 0.0021250205 -380.40733 0 1659600 -380.40733 -380.40733 -3.4390618e-06 8.8196974e-06 -1.8313303e-05 -8.2358007e-07 -380.40733 0 1659700 -380.40733 -380.40733 -2.6428984e-07 1.285716e-06 6.5609938e-07 -2.7346849e-06 -380.40733 0 1659800 -380.40733 -380.40733 9.0946236e-08 -3.9030262e-08 5.9326349e-07 -2.8139452e-07 -380.40733 0 1659821 -380.40733 -380.40733 5.3440256e-09 8.7984288e-08 -1.0228117e-07 3.0328954e-08 -380.40733 0 Loop time of 1.35621 on 1 procs for 756 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.406705417 -380.407330039 -380.407330039 Force two-norm initial, final = 0.566734 1.34561e-10 Force max component initial, final = 0.423677 8.93318e-11 Final line search alpha, max atom move = 1 8.93318e-11 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1946 | 1.1946 | 1.1946 | 0.0 | 88.09 Neigh | 0.037252 | 0.037252 | 0.037252 | 0.0 | 2.75 Comm | 0.031544 | 0.031544 | 0.031544 | 0.0 | 2.33 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.06 Other | | 0.09178 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5963 ave 5963 max 5963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35982 ave 35982 max 35982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35982 Ave neighs/atom = 310.19 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 : 1659821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659821 -380.37102 -380.37102 10.648783 -310.28282 93.425886 248.80328 -380.37102 0 1659900 -380.37127 -380.37127 1.3059687 2.109343 1.0541266 0.75443642 -380.37127 0 1660000 -380.37128 -380.37128 0.306074 0.84742397 -0.022938298 0.093736316 -380.37128 0 1660100 -380.37128 -380.37128 0.00026403011 0.023598928 0.0062687919 -0.029075629 -380.37128 0 1660200 -380.37128 -380.37128 -0.014518177 -0.016283322 -0.009823463 -0.017447746 -380.37128 0 1660210 -380.37128 -380.37128 0.00017174198 0.0084248177 -0.010290584 0.0023809921 -380.37128 0 Loop time of 0.678167 on 1 procs for 389 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.371015961 -380.371275684 -380.371275684 Force two-norm initial, final = 0.359178 1.18991e-05 Force max component initial, final = 0.271032 8.98859e-06 Final line search alpha, max atom move = 1 8.98859e-06 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59632 | 0.59632 | 0.59632 | 0.0 | 87.93 Neigh | 0.02121 | 0.02121 | 0.02121 | 0.0 | 3.13 Comm | 0.015598 | 0.015598 | 0.015598 | 0.0 | 2.30 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.06 Other | | 0.04457 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 1660210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660210 -380.36033 -380.36033 -6.8170852 -79.915743 -9.8886208 69.353109 -380.36033 0 1660300 -380.36037 -380.36037 -3.1086699 -4.8090782 -1.3092151 -3.2077164 -380.36037 0 1660400 -380.36037 -380.36037 -1.8992774 -2.7790186 -3.3657525 0.44693901 -380.36037 0 1660500 -380.36037 -380.36037 -0.86640023 -0.41250224 -0.40942073 -1.7772777 -380.36037 0 1660600 -380.36037 -380.36037 0.6727464 -0.10334982 0.98490831 1.1366807 -380.36037 0 1660700 -380.36037 -380.36037 -0.19107822 0.11766853 -0.2651947 -0.4257085 -380.36037 0 1660800 -380.36037 -380.36037 -0.006730411 -0.01275406 0.01444128 -0.021878453 -380.36037 0 1660900 -380.36037 -380.36037 0.00033541423 0.00013129341 0.00076204117 0.00011290811 -380.36037 0 1660913 -380.36037 -380.36037 8.7313439e-05 0.00023148912 0.00060596134 -0.00057551014 -380.36037 0 Loop time of 1.2058 on 1 procs for 703 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 = -380.360334378 -380.360372221 -380.360372221 Force two-norm initial, final = 0.0939925 1.38715e-06 Force max component initial, final = 0.0698085 5.29325e-07 Final line search alpha, max atom move = 1 5.29325e-07 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0837 | 1.0837 | 1.0837 | 0.0 | 89.87 Neigh | 0.013048 | 0.013048 | 0.013048 | 0.0 | 1.08 Comm | 0.027016 | 0.027016 | 0.027016 | 0.0 | 2.24 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.01 Modify | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.06 Other | | 0.08114 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 1660913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660913 -380.37564 -380.37564 -40.911575 147.4206 -118.38741 -151.76792 -380.37564 0 1661000 -380.37579 -380.37579 -3.5433638 -5.5793076 0.87504825 -5.925832 -380.37579 0 1661100 -380.3758 -380.3758 -1.022491 -6.3680422 -1.5433689 4.8439381 -380.3758 0 1661200 -380.3758 -380.3758 -0.070000916 -0.3052188 -0.20899968 0.30421573 -380.3758 0 1661300 -380.3758 -380.3758 -0.26019382 -0.083990163 -0.30998241 -0.38660888 -380.3758 0 1661400 -380.3758 -380.3758 -0.0045142884 -0.014402696 -0.0093780192 0.01023785 -380.3758 0 1661500 -380.3758 -380.3758 -0.00022529117 -0.00061519551 -0.00034030231 0.00027962432 -380.3758 0 1661600 -380.3758 -380.3758 -7.0510342e-06 -1.4987862e-05 -7.819268e-06 1.6540274e-06 -380.3758 0 1661700 -380.3758 -380.3758 -3.5183445e-08 -7.1343988e-09 -4.5698499e-08 -5.2717436e-08 -380.3758 0 1661718 -380.3758 -380.3758 -2.0702117e-08 -2.3768269e-08 -1.1164096e-08 -2.7173985e-08 -380.3758 0 Loop time of 1.39386 on 1 procs for 805 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.375636173 -380.375795987 -380.375795987 Force two-norm initial, final = 0.215051 3.74673e-11 Force max component initial, final = 0.132573 2.37382e-11 Final line search alpha, max atom move = 1 2.37382e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2546 | 1.2546 | 1.2546 | 0.0 | 90.01 Neigh | 0.013192 | 0.013192 | 0.013192 | 0.0 | 0.95 Comm | 0.031444 | 0.031444 | 0.031444 | 0.0 | 2.26 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.06 Other | | 0.09363 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1661718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661718 -380.41281 -380.41281 -91.507795 324.17493 -224.38255 -374.31576 -380.41281 0 1661800 -380.41342 -380.41342 -0.87629034 1.1690428 1.7753627 -5.5732765 -380.41342 0 1661900 -380.41342 -380.41342 -3.0045931 -2.0621346 -3.9561378 -2.995507 -380.41342 0 1662000 -380.41342 -380.41342 0.010796289 0.0089459623 0.019627719 0.0038151872 -380.41342 0 1662098 -380.41342 -380.41342 0.0099822631 -0.0015122446 0.021355135 0.010103899 -380.41342 0 Loop time of 0.700888 on 1 procs for 380 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.412810612 -380.413421262 -380.413421262 Force two-norm initial, final = 0.480098 2.11588e-05 Force max component initial, final = 0.32696 1.86536e-05 Final line search alpha, max atom move = 1 1.86536e-05 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59802 | 0.59802 | 0.59802 | 0.0 | 85.32 Neigh | 0.041749 | 0.041749 | 0.041749 | 0.0 | 5.96 Comm | 0.016732 | 0.016732 | 0.016732 | 0.0 | 2.39 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.05 Other | | 0.04394 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 Neighbor list builds = 63 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 : 1662098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662098 -380.46503 -380.46503 -192.91588 321.96443 -330.36336 -570.34871 -380.46503 0 1662100 -380.46517 -380.46517 -47.199419 -55.08684 -88.900435 2.3890178 -380.46517 0 1662200 -380.46621 -380.46621 -14.937771 -17.177573 -0.92752284 -26.708217 -380.46621 0 1662300 -380.46623 -380.46623 2.5838346 1.840198 2.5966967 3.3146091 -380.46623 0 1662400 -380.46623 -380.46623 0.044744354 -0.25000961 -0.10869569 0.49293836 -380.46623 0 1662500 -380.46623 -380.46623 -0.0056655921 -0.007988447 -0.0085379826 -0.00047034683 -380.46623 0 1662600 -380.46623 -380.46623 -0.00056699607 -0.0023126338 -0.0024671938 0.0030788393 -380.46623 0 1662700 -380.46623 -380.46623 -7.0355447e-05 -0.00013637218 -0.00011759245 4.289829e-05 -380.46623 0 1662800 -380.46623 -380.46623 -4.5360945e-07 -5.5082462e-08 5.1299261e-08 -1.3570452e-06 -380.46623 0 1662868 -380.46623 -380.46623 2.7023708e-09 -8.3315058e-09 -7.072142e-10 1.7145832e-08 -380.46623 0 Loop time of 1.38927 on 1 procs for 770 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.465025266 -380.466227876 -380.466227876 Force two-norm initial, final = 0.648788 3.01938e-11 Force max component initial, final = 0.498146 1.49771e-11 Final line search alpha, max atom move = 1 1.49771e-11 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2119 | 1.2119 | 1.2119 | 0.0 | 87.23 Neigh | 0.054797 | 0.054797 | 0.054797 | 0.0 | 3.94 Comm | 0.032343 | 0.032343 | 0.032343 | 0.0 | 2.33 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.06 Other | | 0.08925 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 Neighbor list builds = 80 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1662868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662868 -380.52661 -380.52661 -356.66441 83.045651 -444.4934 -708.54547 -380.52661 0 1662900 -380.52811 -380.52811 -40.540963 -110.43338 -81.838711 70.649207 -380.52811 0 1663000 -380.52825 -380.52825 14.844581 12.310655 10.330332 21.892757 -380.52825 0 1663100 -380.52825 -380.52825 -0.60801583 0.64551923 -2.6212034 0.15163668 -380.52825 0 1663200 -380.52825 -380.52825 0.15463354 -0.61982888 1.652522 -0.5687925 -380.52825 0 1663300 -380.52825 -380.52825 -0.0054347854 0.05646133 -0.1145699 0.041804217 -380.52825 0 1663400 -380.52825 -380.52825 -0.0075525938 0.0012325729 -0.033180929 0.0092905749 -380.52825 0 1663500 -380.52825 -380.52825 0.0040607476 0.0029705424 -0.044303652 0.053515352 -380.52825 0 1663600 -380.52825 -380.52825 -0.00012834651 -0.0057475812 0.0056902496 -0.00032770793 -380.52825 0 1663700 -380.52825 -380.52825 -1.0870097e-05 -8.5546558e-06 -5.8303352e-06 -1.8225299e-05 -380.52825 0 1663768 -380.52825 -380.52825 7.5541968e-08 5.0296343e-08 6.3484879e-08 1.1284468e-07 -380.52825 0 Loop time of 1.62018 on 1 procs for 900 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.526612731 -380.528251243 -380.528251243 Force two-norm initial, final = 0.744948 1.2413e-10 Force max component initial, final = 0.618748 9.8546e-11 Final line search alpha, max atom move = 1 9.8546e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.423 | 1.423 | 1.423 | 0.0 | 87.83 Neigh | 0.054408 | 0.054408 | 0.054408 | 0.0 | 3.36 Comm | 0.036973 | 0.036973 | 0.036973 | 0.0 | 2.28 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.00095272 | 0.00095272 | 0.00095272 | 0.0 | 0.06 Other | | 0.1046 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1663768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663768 -380.59115 -380.59115 -418.1386 -56.826931 -536.45075 -661.13813 -380.59115 0 1663800 -380.59229 -380.59229 -43.150261 -34.150755 -45.973394 -49.326635 -380.59229 0 1663900 -380.59238 -380.59238 3.6185468 4.5751798 0.78405947 5.4964011 -380.59238 0 1664000 -380.59238 -380.59238 -2.8713359 -2.3904537 -2.4823626 -3.7411915 -380.59238 0 1664100 -380.59238 -380.59238 0.029718409 -0.40345654 -0.40628207 0.89889384 -380.59238 0 1664200 -380.59238 -380.59238 -0.012518554 -0.029656898 -0.01925602 0.011357257 -380.59238 0 1664300 -380.59238 -380.59238 4.1339467e-06 8.956097e-05 -0.0001610963 8.3937174e-05 -380.59238 0 1664400 -380.59238 -380.59238 -7.0195154e-08 2.1030682e-06 -1.6995623e-06 -6.1409137e-07 -380.59238 0 1664500 -380.59238 -380.59238 -2.5805517e-08 -3.3534197e-08 -2.4903079e-08 -1.8979275e-08 -380.59238 0 1664547 -380.59238 -380.59238 -7.793687e-09 3.3227988e-09 5.4422572e-09 -3.2146117e-08 -380.59238 0 Loop time of 1.41082 on 1 procs for 779 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.591154721 -380.592384931 -380.592384931 Force two-norm initial, final = 0.753593 2.87329e-11 Force max component initial, final = 0.577201 2.8063e-11 Final line search alpha, max atom move = 1 2.8063e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2311 | 1.2311 | 1.2311 | 0.0 | 87.26 Neigh | 0.056488 | 0.056488 | 0.056488 | 0.0 | 4.00 Comm | 0.032356 | 0.032356 | 0.032356 | 0.0 | 2.29 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.06 Other | | 0.08986 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1664547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664547 -380.6459 -380.6459 -309.5673 82.575243 -565.06876 -446.20837 -380.6459 0 1664600 -380.6464 -380.6464 3.539792 3.0612143 0.98052575 6.5776359 -380.6464 0 1664700 -380.64641 -380.64641 -0.90593215 1.9189299 -0.33667684 -4.3000495 -380.64641 0 1664800 -380.64641 -380.64641 0.31304867 0.45706605 2.6868733 -2.2047933 -380.64641 0 1664900 -380.64641 -380.64641 -0.57684034 1.4501693 -1.5930558 -1.5876345 -380.64641 0 1665000 -380.64641 -380.64641 0.055719721 0.079863296 0.06123003 0.026065836 -380.64641 0 1665100 -380.64641 -380.64641 -0.00095098588 -0.0022271425 -0.0014690701 0.00084325487 -380.64641 0 1665200 -380.64641 -380.64641 -0.00063840455 -0.00026205924 8.7963051e-05 -0.0017411174 -380.64641 0 1665300 -380.64641 -380.64641 3.0348881e-06 -6.3513443e-06 -4.693228e-06 2.0149237e-05 -380.64641 0 1665382 -380.64641 -380.64641 -1.5175871e-08 1.4569708e-08 4.1944694e-09 -6.4291791e-08 -380.64641 0 Loop time of 1.49127 on 1 procs for 835 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.645901473 -380.646414421 -380.646414421 Force two-norm initial, final = 0.636056 5.89979e-11 Force max component initial, final = 0.493195 5.611e-11 Final line search alpha, max atom move = 1 5.611e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3293 | 1.3293 | 1.3293 | 0.0 | 89.14 Neigh | 0.028851 | 0.028851 | 0.028851 | 0.0 | 1.93 Comm | 0.034006 | 0.034006 | 0.034006 | 0.0 | 2.28 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00091076 | 0.00091076 | 0.00091076 | 0.0 | 0.06 Other | | 0.09801 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 Neighbor list builds = 36 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 : 1665382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665382 -380.67903 -380.67903 -151.56329 311.14039 -539.23899 -226.59126 -380.67903 0 1665400 -380.67925 -380.67925 -5.562089 -4.0195089 -6.7840656 -5.8826926 -380.67925 0 1665500 -380.67927 -380.67927 0.17608878 -2.2559431 0.21835346 2.565856 -380.67927 0 1665600 -380.67927 -380.67927 -0.7117153 -0.9082941 1.6347617 -2.8616135 -380.67927 0 1665700 -380.67927 -380.67927 0.88877471 0.52921562 0.63491121 1.5021973 -380.67927 0 1665800 -380.67927 -380.67927 0.074082586 0.081085105 0.038637725 0.10252493 -380.67927 0 1665875 -380.67927 -380.67927 -0.027239199 0.017186435 -0.046738019 -0.052166013 -380.67927 0 Loop time of 0.831714 on 1 procs for 493 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.679033177 -380.679269465 -380.679269465 Force two-norm initial, final = 0.57897 6.97813e-05 Force max component initial, final = 0.47056 4.55204e-05 Final line search alpha, max atom move = 1 4.55204e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74825 | 0.74825 | 0.74825 | 0.0 | 89.96 Neigh | 0.011589 | 0.011589 | 0.011589 | 0.0 | 1.39 Comm | 0.018207 | 0.018207 | 0.018207 | 0.0 | 2.19 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.06 Other | | 0.05307 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 1665875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665875 -380.6849 -380.6849 15.019845 531.573 -474.86434 -11.649118 -380.6849 0 1665900 -380.68509 -380.68509 -2.4786502 3.7507465 -4.6724019 -6.5142953 -380.68509 0 1666000 -380.68509 -380.68509 -0.83474272 -1.0272656 1.7064695 -3.1834321 -380.68509 0 1666100 -380.68509 -380.68509 -1.2678072 -2.0077746 0.26300432 -2.0586514 -380.68509 0 1666200 -380.68509 -380.68509 0.41333631 0.65414042 0.80373066 -0.21786214 -380.68509 0 1666300 -380.68509 -380.68509 0.001052595 0.012619936 -0.035152348 0.025690197 -380.68509 0 1666400 -380.68509 -380.68509 0.024223329 0.082844865 0.015486841 -0.025661718 -380.68509 0 1666500 -380.68509 -380.68509 0.029941039 0.03962248 -0.050932856 0.10113349 -380.68509 0 1666600 -380.68509 -380.68509 -0.033852376 -0.026836844 -0.029239552 -0.045480731 -380.68509 0 1666700 -380.68509 -380.68509 0.00067233346 0.00025544757 0.00052132569 0.0012402271 -380.68509 0 1666800 -380.68509 -380.68509 -0.00026583263 -0.00051461533 -0.00021645904 -6.6423529e-05 -380.68509 0 1666825 -380.68509 -380.68509 1.9582957e-06 -6.1993944e-05 -3.1824541e-05 9.9693372e-05 -380.68509 0 Loop time of 1.63139 on 1 procs for 950 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.684899407 -380.685093213 -380.685093213 Force two-norm initial, final = 0.622166 1.07699e-07 Force max component initial, final = 0.463827 8.69899e-08 Final line search alpha, max atom move = 1 8.69899e-08 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4757 | 1.4757 | 1.4757 | 0.0 | 90.46 Neigh | 0.012685 | 0.012685 | 0.012685 | 0.0 | 0.78 Comm | 0.035213 | 0.035213 | 0.035213 | 0.0 | 2.16 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.00092292 | 0.00092292 | 0.00092292 | 0.0 | 0.06 Other | | 0.1066 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1666825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666825 -380.66149 -380.66149 161.25498 675.83859 -391.04998 198.97633 -380.66149 0 1666900 -380.66178 -380.66178 -0.44741408 3.927888 -4.4983905 -0.77173964 -380.66178 0 1667000 -380.66178 -380.66178 0.68757252 -0.7771558 -0.11489735 2.9547707 -380.66178 0 1667100 -380.66178 -380.66178 2.7857762 2.8839243 2.0217301 3.4516743 -380.66178 0 1667200 -380.66178 -380.66178 -0.33778531 -0.45869427 -0.35859161 -0.19607004 -380.66178 0 1667300 -380.66178 -380.66178 -0.015703629 -0.00049251822 -0.0093853265 -0.037233042 -380.66178 0 1667400 -380.66178 -380.66178 -0.0011642557 0.0018584522 -0.004296759 -0.0010544603 -380.66178 0 1667454 -380.66178 -380.66178 -0.0026559761 -0.0008699373 -0.01138401 0.0042860196 -380.66178 0 Loop time of 1.11898 on 1 procs for 629 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.661489856 -380.661782773 -380.661782773 Force two-norm initial, final = 0.703688 1.08844e-05 Force max component initial, final = 0.589712 9.93812e-06 Final line search alpha, max atom move = 1 9.93812e-06 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0043 | 1.0043 | 1.0043 | 0.0 | 89.75 Neigh | 0.016543 | 0.016543 | 0.016543 | 0.0 | 1.48 Comm | 0.02433 | 0.02433 | 0.02433 | 0.0 | 2.17 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.06 Other | | 0.07297 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 1667454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667454 -380.60862 -380.60862 251.36814 682.47842 -308.51573 380.14172 -380.60862 0 1667500 -380.60909 -380.60909 11.392605 -3.0014935 33.255196 3.9241128 -380.60909 0 1667600 -380.60912 -380.60912 1.9996531 3.7336837 1.9260387 0.33923704 -380.60912 0 1667700 -380.60912 -380.60912 -0.70787517 -0.35052112 -1.9231309 0.15002651 -380.60912 0 1667800 -380.60912 -380.60912 0.017440038 -0.014576979 0.023298451 0.04359864 -380.60912 0 1667886 -380.60912 -380.60912 0.00014300704 0.00024250263 0.00021256235 -2.6043845e-05 -380.60912 0 Loop time of 0.847755 on 1 procs for 432 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.608621008 -380.609121455 -380.609121455 Force two-norm initial, final = 0.734972 2.83268e-07 Force max component initial, final = 0.595568 2.1157e-07 Final line search alpha, max atom move = 1 2.1157e-07 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.693 | 0.693 | 0.693 | 0.0 | 81.75 Neigh | 0.081636 | 0.081636 | 0.081636 | 0.0 | 9.63 Comm | 0.02129 | 0.02129 | 0.02129 | 0.0 | 2.51 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.05 Other | | 0.05128 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 Neighbor list builds = 114 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1667886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667886 -380.52723 -380.52723 271.78224 549.48248 -245.63365 511.49789 -380.52723 0 1667900 -380.52788 -380.52788 14.641094 -106.31572 103.2147 47.024303 -380.52788 0 1668000 -380.52803 -380.52803 -1.7713139 8.0613864 -4.1323008 -9.2430273 -380.52803 0 1668100 -380.52803 -380.52803 0.77052336 -0.71707312 3.141468 -0.11282483 -380.52803 0 1668200 -380.52803 -380.52803 0.035795121 -0.60588483 0.88476411 -0.17149392 -380.52803 0 1668300 -380.52803 -380.52803 0.013214269 0.014347626 0.028232956 -0.0029377739 -380.52803 0 1668337 -380.52803 -380.52803 -0.0030157416 0.0082571309 -0.042074804 0.024770448 -380.52803 0 Loop time of 0.854049 on 1 procs for 451 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 = -380.527234697 -380.528030743 -380.528030743 Force two-norm initial, final = 0.694068 4.91327e-05 Force max component initial, final = 0.479589 3.67408e-05 Final line search alpha, max atom move = 1 3.67408e-05 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72884 | 0.72884 | 0.72884 | 0.0 | 85.34 Neigh | 0.050372 | 0.050372 | 0.050372 | 0.0 | 5.90 Comm | 0.020284 | 0.020284 | 0.020284 | 0.0 | 2.38 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.05 Other | | 0.05394 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1668337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668337 -380.41917 -380.41917 218.93913 295.55378 -224.6192 585.88282 -380.41917 0 1668400 -380.42026 -380.42026 -5.2694096 -4.7216396 -19.563993 8.4774037 -380.42026 0 1668500 -380.42029 -380.42029 0.38953641 -0.81773291 0.39900028 1.5873418 -380.42029 0 1668600 -380.42029 -380.42029 0.35771989 0.43556489 0.5920363 0.045558493 -380.42029 0 1668700 -380.42029 -380.42029 -0.082548609 -0.3217947 -0.26080871 0.33495758 -380.42029 0 1668779 -380.42029 -380.42029 -0.010052614 -0.061698562 0.053485204 -0.021944482 -380.42029 0 Loop time of 0.820087 on 1 procs for 442 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.419172465 -380.420294128 -380.420294128 Force two-norm initial, final = 0.614001 7.65336e-05 Force max component initial, final = 0.511458 5.38632e-05 Final line search alpha, max atom move = 1 5.38632e-05 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70565 | 0.70565 | 0.70565 | 0.0 | 86.05 Neigh | 0.040438 | 0.040438 | 0.040438 | 0.0 | 4.93 Comm | 0.019088 | 0.019088 | 0.019088 | 0.0 | 2.33 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.06 Other | | 0.05434 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35954 ave 35954 max 35954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35954 Ave neighs/atom = 309.948 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 : 1668779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668779 -380.28702 -380.28702 136.50461 -4.2935031 -209.86281 623.67014 -380.28702 0 1668800 -380.28839 -380.28839 42.572968 3.6749914 -26.464479 150.50839 -380.28839 0 1668900 -380.28854 -380.28854 5.6928464 15.964638 -1.6879746 2.8018753 -380.28854 0 1669000 -380.28856 -380.28856 3.750719 4.1261998 0.14975858 6.9761987 -380.28856 0 1669100 -380.28856 -380.28856 1.2536286 2.3350559 0.73442498 0.6914049 -380.28856 0 1669200 -380.28856 -380.28856 -0.12649371 -0.21405291 -0.030435132 -0.1349931 -380.28856 0 1669300 -380.28856 -380.28856 0.0048290195 0.014279689 -0.0041855884 0.0043929576 -380.28856 0 1669400 -380.28856 -380.28856 -0.0074178975 -0.010413438 0.0010844403 -0.012924695 -380.28856 0 1669500 -380.28856 -380.28856 -0.00033583842 0.0020783055 0.0026880449 -0.0057738656 -380.28856 0 1669600 -380.28856 -380.28856 9.148888e-06 8.6604667e-06 8.7563665e-06 1.0029831e-05 -380.28856 0 1669700 -380.28856 -380.28856 -3.3923415e-08 -6.4720787e-08 -7.8824531e-09 -2.9167006e-08 -380.28856 0 1669731 -380.28856 -380.28856 5.2022488e-08 6.3115258e-08 3.5981831e-08 5.6970374e-08 -380.28856 0 Loop time of 1.70614 on 1 procs for 952 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.287024861 -380.28856114 -380.28856114 Force two-norm initial, final = 0.58742 8.10432e-11 Force max component initial, final = 0.544537 5.51183e-11 Final line search alpha, max atom move = 1 5.51183e-11 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.496 | 1.496 | 1.496 | 0.0 | 87.68 Neigh | 0.062062 | 0.062062 | 0.062062 | 0.0 | 3.64 Comm | 0.038645 | 0.038645 | 0.038645 | 0.0 | 2.27 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Modify | 0.00094104 | 0.00094104 | 0.00094104 | 0.0 | 0.06 Other | | 0.1083 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5915 ave 5915 max 5915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35954 ave 35954 max 35954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35954 Ave neighs/atom = 309.948 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 : 1669731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669731 -380.13579 -380.13579 74.534554 -257.64009 -176.72857 657.97233 -380.13579 0 1669800 -380.13804 -380.13804 -5.3400588 2.5927378 -10.373632 -8.2392825 -380.13804 0 1669900 -380.13809 -380.13809 -1.0733688 -3.2867931 -0.15435867 0.22104534 -380.13809 0 1670000 -380.13809 -380.13809 -0.42365589 -0.074644758 0.34996816 -1.5462911 -380.13809 0 1670100 -380.13809 -380.13809 0.20484945 0.11730023 0.19440241 0.30284573 -380.13809 0 1670200 -380.13809 -380.13809 0.0042114559 -0.0083755845 0.0070728986 0.013937053 -380.13809 0 1670300 -380.13809 -380.13809 0.0005898408 -0.00046736718 0.0015895016 0.00064738795 -380.13809 0 1670400 -380.13809 -380.13809 6.2153429e-05 9.52385e-05 -4.7577412e-05 0.0001387992 -380.13809 0 1670500 -380.13809 -380.13809 2.7335425e-08 4.55069e-08 3.9229298e-08 -2.7299236e-09 -380.13809 0 1670579 -380.13809 -380.13809 -1.2142188e-09 -7.5347354e-10 -1.7019869e-09 -1.1871958e-09 -380.13809 0 Loop time of 1.50899 on 1 procs for 848 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.135788577 -380.138092729 -380.138092729 Force two-norm initial, final = 0.65358 3.26606e-12 Force max component initial, final = 0.574567 1.48651e-12 Final line search alpha, max atom move = 1 1.48651e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3227 | 1.3227 | 1.3227 | 0.0 | 87.65 Neigh | 0.054734 | 0.054734 | 0.054734 | 0.0 | 3.63 Comm | 0.034392 | 0.034392 | 0.034392 | 0.0 | 2.28 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.01 Modify | 0.00089669 | 0.00089669 | 0.00089669 | 0.0 | 0.06 Other | | 0.09608 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1670579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670579 -379.97274 -379.97274 34.767744 -430.97712 -144.39331 679.67366 -379.97274 0 1670600 -379.97572 -379.97572 -29.977088 -33.006668 -33.568215 -23.35638 -379.97572 0 1670700 -379.97597 -379.97597 -17.058138 -30.256236 -19.115176 -1.8030027 -379.97597 0 1670800 -379.97606 -379.97606 14.024489 19.555774 6.4852759 16.032417 -379.97606 0 1670900 -379.97607 -379.97607 0.21527359 0.73950941 0.64682681 -0.74051544 -379.97607 0 1671000 -379.97607 -379.97607 0.31570604 0.10208175 0.32744944 0.51758692 -379.97607 0 1671100 -379.97607 -379.97607 0.0089716735 0.059179512 -0.018346505 -0.013917986 -379.97607 0 1671172 -379.97607 -379.97607 -0.0071517367 -0.017851101 0.010460678 -0.014064786 -379.97607 0 Loop time of 1.18153 on 1 procs for 593 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.972737289 -379.976070946 -379.976070946 Force two-norm initial, final = 0.736394 2.32168e-05 Force max component initial, final = 0.5936 1.55987e-05 Final line search alpha, max atom move = 1 1.55987e-05 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96095 | 0.96095 | 0.96095 | 0.0 | 81.33 Neigh | 0.11934 | 0.11934 | 0.11934 | 0.0 | 10.10 Comm | 0.029902 | 0.029902 | 0.029902 | 0.0 | 2.53 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 0.06 Other | | 0.07054 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 Neighbor list builds = 166 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1671172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671172 -379.80686 -379.80686 46.96016 -435.78777 -98.115055 674.78331 -379.80686 0 1671200 -379.81074 -379.81074 -24.012611 -46.754549 -9.6069798 -15.676304 -379.81074 0 1671300 -379.81105 -379.81105 3.8406219 3.509985 2.8607615 5.1511193 -379.81105 0 1671400 -379.81105 -379.81105 3.3637391 6.0991588 4.5463168 -0.55425829 -379.81105 0 1671500 -379.81105 -379.81105 -0.14878605 0.09396373 -0.033374506 -0.50694738 -379.81105 0 1671600 -379.81105 -379.81105 -0.03411579 0.044480554 0.044876053 -0.19170398 -379.81105 0 1671700 -379.81105 -379.81105 -0.017428869 -0.054773146 0.019193776 -0.016707237 -379.81105 0 1671800 -379.81105 -379.81105 -0.0035309504 0.0071256142 -0.013220187 -0.0044982783 -379.81105 0 1671900 -379.81105 -379.81105 -0.00016340395 -9.8147231e-06 -2.4654826e-05 -0.0004557423 -379.81105 0 1672000 -379.81105 -379.81105 -3.5357729e-08 -3.0911336e-08 -6.5601625e-08 -9.5602255e-09 -379.81105 0 1672036 -379.81105 -379.81105 4.0719343e-09 1.1862354e-08 -3.889801e-09 4.2432497e-09 -379.81105 0 Loop time of 1.57566 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 = -379.806863031 -379.811051423 -379.811051423 Force two-norm initial, final = 0.734864 1.69834e-11 Force max component initial, final = 0.589431 1.03682e-11 Final line search alpha, max atom move = 1 1.03682e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3931 | 1.3931 | 1.3931 | 0.0 | 88.41 Neigh | 0.042919 | 0.042919 | 0.042919 | 0.0 | 2.72 Comm | 0.035704 | 0.035704 | 0.035704 | 0.0 | 2.27 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.00088477 | 0.00088477 | 0.00088477 | 0.0 | 0.06 Other | | 0.1028 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 1672036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672036 -379.64738 -379.64738 83.675085 -345.24936 -55.06982 651.34443 -379.64738 0 1672100 -379.65184 -379.65184 -22.716157 -20.453032 -4.9512929 -42.744148 -379.65184 0 1672200 -379.65202 -379.65202 -2.5596667 -4.4017938 4.1774956 -7.4547019 -379.65202 0 1672300 -379.65202 -379.65202 -0.24523682 -0.96727248 -0.70922669 0.94078871 -379.65202 0 1672400 -379.65202 -379.65202 0.032600124 0.077321205 -0.073220314 0.09369948 -379.65202 0 1672500 -379.65202 -379.65202 -0.030703302 -0.022806252 -0.037666839 -0.031636816 -379.65202 0 1672600 -379.65202 -379.65202 -0.0012461453 -0.00055956269 -0.0019450449 -0.0012338283 -379.65202 0 1672700 -379.65202 -379.65202 -3.8388591e-07 -1.3396309e-06 -1.1036299e-07 2.9833616e-07 -379.65202 0 1672800 -379.65202 -379.65202 -5.3048419e-08 2.8839309e-09 -1.1790739e-07 -4.4121802e-08 -379.65202 0 1672900 -379.65202 -379.65202 -2.0755368e-08 -2.0879443e-08 -2.2234925e-08 -1.9151737e-08 -379.65202 0 1672928 -379.65202 -379.65202 -1.018817e-08 -1.3837496e-08 -5.9373811e-09 -1.0789634e-08 -379.65202 0 Loop time of 1.69321 on 1 procs for 892 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.647378784 -379.652024447 -379.652024447 Force two-norm initial, final = 0.678776 2.01685e-11 Force max component initial, final = 0.569097 1.20979e-11 Final line search alpha, max atom move = 1 1.20979e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4382 | 1.4382 | 1.4382 | 0.0 | 84.94 Neigh | 0.10609 | 0.10609 | 0.10609 | 0.0 | 6.27 Comm | 0.040645 | 0.040645 | 0.040645 | 0.0 | 2.40 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.00099111 | 0.00099111 | 0.00099111 | 0.0 | 0.06 Other | | 0.1071 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 Neighbor list builds = 141 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1672928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672928 -379.50248 -379.50248 125.54771 -234.44012 -20.833276 631.91653 -379.50248 0 1673000 -379.50715 -379.50715 20.7299 30.121368 98.843027 -66.774694 -379.50715 0 1673100 -379.50723 -379.50723 1.9376092 -1.1938242 2.4069127 4.5997391 -379.50723 0 1673200 -379.50723 -379.50723 2.0211474 0.069610387 1.9020958 4.091736 -379.50723 0 1673300 -379.50723 -379.50723 0.037363724 0.076532854 0.059463254 -0.023904934 -379.50723 0 1673400 -379.50723 -379.50723 -0.038279453 -0.015687835 -0.047554268 -0.051596256 -379.50723 0 1673500 -379.50723 -379.50723 -0.0020017776 -0.0016487986 -0.0052509842 0.0008944499 -379.50723 0 1673600 -379.50723 -379.50723 0.00029786278 0.00035466288 -0.000467055 0.0010059805 -379.50723 0 1673700 -379.50723 -379.50723 7.503204e-08 9.134869e-08 7.7006576e-08 5.6740853e-08 -379.50723 0 1673775 -379.50723 -379.50723 -4.5506333e-09 -4.7951471e-09 -6.672338e-09 -2.184415e-09 -379.50723 0 Loop time of 1.57757 on 1 procs for 847 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.502475517 -379.507230197 -379.507230197 Force two-norm initial, final = 0.623464 1.05926e-11 Force max component initial, final = 0.552306 5.83348e-12 Final line search alpha, max atom move = 1 5.83348e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.363 | 1.363 | 1.363 | 0.0 | 86.40 Neigh | 0.076212 | 0.076212 | 0.076212 | 0.0 | 4.83 Comm | 0.036932 | 0.036932 | 0.036932 | 0.0 | 2.34 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.00089359 | 0.00089359 | 0.00089359 | 0.0 | 0.06 Other | | 0.1004 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 Neighbor list builds = 106 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 : 1673775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673775 -379.37907 -379.37907 156.52002 -149.94108 -8.809771 628.31091 -379.37907 0 1673800 -379.38305 -379.38305 -10.230423 16.736796 -52.2253 4.7972362 -379.38305 0 1673900 -379.38365 -379.38365 -1.5624958 -3.3990442 -0.7758991 -0.51254398 -379.38365 0 1674000 -379.38365 -379.38365 0.67813984 0.84850841 -1.5950586 2.7809697 -379.38365 0 1674100 -379.38365 -379.38365 -0.60035294 0.036006583 -0.27252058 -1.5645448 -379.38365 0 1674200 -379.38365 -379.38365 -0.21874826 -0.0071567565 -1.3580267 0.70893869 -379.38365 0 1674300 -379.38365 -379.38365 -0.7522127 -0.56810667 -0.60289644 -1.085635 -379.38365 0 1674400 -379.38365 -379.38365 0.12892713 0.40966223 0.28916353 -0.31204435 -379.38365 0 1674500 -379.38365 -379.38365 0.089165801 0.23313811 0.25378745 -0.21942815 -379.38365 0 1674600 -379.38365 -379.38365 -0.085285511 -0.10767877 -0.036237986 -0.11193978 -379.38365 0 1674700 -379.38365 -379.38365 -0.00025438916 -0.0031744942 0.00078202307 0.0016293036 -379.38365 0 1674800 -379.38365 -379.38365 1.8689203e-05 -7.5803018e-05 -7.7365675e-06 0.0001396072 -379.38365 0 1674900 -379.38365 -379.38365 7.0234058e-08 -1.1903687e-06 1.2417892e-06 1.5928175e-07 -379.38365 0 1675000 -379.38365 -379.38365 -1.1604565e-08 1.9378306e-08 -2.7026803e-09 -5.1489322e-08 -379.38365 0 1675021 -379.38365 -379.38365 -2.2045106e-09 -6.6165189e-09 -2.5439645e-09 2.5469516e-09 -379.38365 0 Loop time of 2.28045 on 1 procs for 1246 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.379069293 -379.383654692 -379.383654692 Force two-norm initial, final = 0.59456 8.76605e-12 Force max component initial, final = 0.549384 5.78908e-12 Final line search alpha, max atom move = 1 5.78908e-12 Iterations, force evaluations = 1246 2492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0253 | 2.0253 | 2.0253 | 0.0 | 88.81 Neigh | 0.051731 | 0.051731 | 0.051731 | 0.0 | 2.27 Comm | 0.051178 | 0.051178 | 0.051178 | 0.0 | 2.24 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.01 Modify | 0.0013719 | 0.0013719 | 0.0013719 | 0.0 | 0.06 Other | | 0.1505 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 Neighbor list builds = 69 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 : 1675021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675021 -379.28213 -379.28213 151.21398 -142.21001 -24.981989 620.83393 -379.28213 0 1675100 -379.28586 -379.28586 19.383936 9.5390312 0.65822549 47.95455 -379.28586 0 1675200 -379.28604 -379.28604 -3.6434542 -5.4670192 -7.114026 1.6506824 -379.28604 0 1675300 -379.28604 -379.28604 -0.061796679 0.6782658 0.12109103 -0.98474686 -379.28604 0 1675400 -379.28605 -379.28605 -0.11103028 -0.15514033 -0.10946093 -0.068489585 -379.28605 0 1675500 -379.28605 -379.28605 -0.024373702 -0.060578484 -0.022492547 0.0099499244 -379.28605 0 1675600 -379.28605 -379.28605 -0.0027384991 -0.0022912492 -0.0025520464 -0.0033722016 -379.28605 0 1675700 -379.28605 -379.28605 -0.001167434 0.00090339452 -0.0012210047 -0.0031846918 -379.28605 0 1675800 -379.28605 -379.28605 1.8006782e-06 3.7275397e-05 -3.5807137e-05 3.9337751e-06 -379.28605 0 1675900 -379.28605 -379.28605 -1.4858079e-08 -1.1460639e-07 -3.3275577e-07 4.0278792e-07 -379.28605 0 1675956 -379.28605 -379.28605 -2.1467618e-09 -1.6569717e-09 -3.9661234e-09 -8.1719024e-10 -379.28605 0 Loop time of 1.73432 on 1 procs for 935 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.282130227 -379.28604503 -379.28604503 Force two-norm initial, final = 0.578576 5.86335e-12 Force max component initial, final = 0.543112 3.47116e-12 Final line search alpha, max atom move = 1 3.47116e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4566 | 1.4566 | 1.4566 | 0.0 | 83.99 Neigh | 0.12728 | 0.12728 | 0.12728 | 0.0 | 7.34 Comm | 0.042109 | 0.042109 | 0.042109 | 0.0 | 2.43 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00096416 | 0.00096416 | 0.00096416 | 0.0 | 0.06 Other | | 0.1072 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35843 ave 35843 max 35843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35843 Ave neighs/atom = 308.991 Neighbor list builds = 173 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1675956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675956 -379.21189 -379.21189 52.862094 -307.37002 -72.329942 538.28624 -379.21189 0 1676000 -379.21401 -379.21401 80.602391 97.036239 83.980225 60.790709 -379.21401 0 1676100 -379.21419 -379.21419 1.0137302 2.8592989 -1.1726916 1.3545833 -379.21419 0 1676200 -379.2142 -379.2142 -0.43511576 -0.41648776 0.22095521 -1.1098147 -379.2142 0 1676300 -379.2142 -379.2142 -0.83534715 -0.53139607 -1.6149315 -0.35971384 -379.2142 0 1676400 -379.2142 -379.2142 -0.056209707 -0.054211495 -0.033653231 -0.080764395 -379.2142 0 1676500 -379.2142 -379.2142 -0.0053617041 -0.004112933 -0.011249372 -0.00072280743 -379.2142 0 1676600 -379.2142 -379.2142 -0.00064599816 -0.0004154314 -0.0023561179 0.00083355486 -379.2142 0 1676664 -379.2142 -379.2142 1.0828207e-07 -3.4324796e-05 7.2873004e-05 -3.8223361e-05 -379.2142 0 Loop time of 1.24334 on 1 procs for 708 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 = -379.211887177 -379.214197807 -379.214197807 Force two-norm initial, final = 0.556216 8.49133e-08 Force max component initial, final = 0.471131 6.3801e-08 Final line search alpha, max atom move = 1 6.3801e-08 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0993 | 1.0993 | 1.0993 | 0.0 | 88.42 Neigh | 0.034061 | 0.034061 | 0.034061 | 0.0 | 2.74 Comm | 0.028276 | 0.028276 | 0.028276 | 0.0 | 2.27 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.06 Other | | 0.08079 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35798 ave 35798 max 35798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35798 Ave neighs/atom = 308.603 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 : 1676664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676664 -379.16256 -379.16256 -76.875688 -500.82621 -112.03378 382.23293 -379.16256 0 1676700 -379.16331 -379.16331 -23.737179 -9.0318846 -74.585868 12.406215 -379.16331 0 1676800 -379.16344 -379.16344 -0.0072520067 0.82025465 0.28269302 -1.1247037 -379.16344 0 1676900 -379.16344 -379.16344 0.026191519 -0.040674102 -0.012031452 0.13128011 -379.16344 0 1677000 -379.16344 -379.16344 0.094085327 0.053528324 0.13162772 0.097099939 -379.16344 0 1677100 -379.16344 -379.16344 -0.0033262351 0.0010743176 -0.0071400543 -0.0039129686 -379.16344 0 1677200 -379.16344 -379.16344 -7.6686475e-05 -4.0289593e-05 -5.9707811e-05 -0.00013006202 -379.16344 0 1677300 -379.16344 -379.16344 -8.4970868e-07 -2.1854807e-06 1.0605181e-07 -4.696971e-07 -379.16344 0 1677400 -379.16344 -379.16344 3.4852694e-08 1.3397833e-09 2.2810945e-08 8.0407353e-08 -379.16344 0 1677424 -379.16344 -379.16344 4.1771139e-10 1.3710249e-09 1.0213773e-09 -1.139268e-09 -379.16344 0 Loop time of 1.34525 on 1 procs for 760 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.162558165 -379.163441663 -379.163441663 Force two-norm initial, final = 0.562784 3.95708e-12 Force max component initial, final = 0.438488 1.20086e-12 Final line search alpha, max atom move = 1 1.20086e-12 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1711 | 1.1711 | 1.1711 | 0.0 | 87.06 Neigh | 0.05513 | 0.05513 | 0.05513 | 0.0 | 4.10 Comm | 0.031754 | 0.031754 | 0.031754 | 0.0 | 2.36 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.06 Other | | 0.08626 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35818 ave 35818 max 35818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35818 Ave neighs/atom = 308.776 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1677424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677424 -379.13218 -379.13218 -81.813715 -395.35093 -96.856928 246.76672 -379.13218 0 1677500 -379.13248 -379.13248 -3.7129315 3.2657991 -5.0192414 -9.3853521 -379.13248 0 1677600 -379.1325 -379.1325 -0.23048492 0.22340927 -0.41258651 -0.50227752 -379.1325 0 1677700 -379.1325 -379.1325 -0.20738649 -0.12893618 -0.20597322 -0.28725008 -379.1325 0 1677800 -379.1325 -379.1325 -0.010281257 -0.011940198 -0.014684798 -0.0042187743 -379.1325 0 1677900 -379.1325 -379.1325 3.6900313e-05 3.4993074e-05 3.2331713e-05 4.3376151e-05 -379.1325 0 1678000 -379.1325 -379.1325 5.2367649e-07 3.9600247e-07 3.1595236e-07 8.5907462e-07 -379.1325 0 1678042 -379.1325 -379.1325 4.1210125e-08 4.4661162e-08 4.1946577e-08 3.7022637e-08 -379.1325 0 Loop time of 1.08949 on 1 procs for 618 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.132182276 -379.132499445 -379.132499445 Force two-norm initial, final = 0.41771 7.37536e-11 Force max component initial, final = 0.34618 3.91165e-11 Final line search alpha, max atom move = 1 3.91165e-11 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94269 | 0.94269 | 0.94269 | 0.0 | 86.53 Neigh | 0.050797 | 0.050797 | 0.050797 | 0.0 | 4.66 Comm | 0.025598 | 0.025598 | 0.025598 | 0.0 | 2.35 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.06 Other | | 0.06963 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 Neighbor list builds = 72 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1678042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678042 -379.1229 -379.1229 -20.146538 -115.86835 -43.960266 99.389 -379.1229 0 1678100 -379.12296 -379.12296 4.2246802 3.910055 5.2117794 3.5522063 -379.12296 0 1678200 -379.12297 -379.12297 2.4075624 0.79611562 3.847816 2.5787554 -379.12297 0 1678300 -379.12297 -379.12297 0.12716879 0.070895262 0.17228719 0.13832391 -379.12297 0 1678334 -379.12297 -379.12297 0.039293668 0.027841069 0.055769248 0.034270688 -379.12297 0 Loop time of 0.546385 on 1 procs for 292 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.122898182 -379.122969768 -379.122969768 Force two-norm initial, final = 0.139737 0.000120945 Force max component initial, final = 0.101461 4.8836e-05 Final line search alpha, max atom move = 1 4.8836e-05 Iterations, force evaluations = 292 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46899 | 0.46899 | 0.46899 | 0.0 | 85.83 Neigh | 0.028421 | 0.028421 | 0.028421 | 0.0 | 5.20 Comm | 0.012998 | 0.012998 | 0.012998 | 0.0 | 2.38 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.01 Modify | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.05 Other | | 0.03561 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5964 ave 5964 max 5964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 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 : 1678334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678334 -379.1356 -379.1356 48.68897 202.59466 21.877692 -78.405444 -379.1356 0 1678400 -379.13566 -379.13566 1.1573659 -4.1192538 -5.946841 13.538192 -379.13566 0 1678500 -379.13567 -379.13567 -1.8655156 1.1107388 1.5659294 -8.273215 -379.13567 0 1678600 -379.13567 -379.13567 -0.17422312 3.9587506 -0.57413415 -3.9072858 -379.13567 0 1678700 -379.13568 -379.13568 -0.030092965 -0.45383453 0.013418002 0.35013764 -379.13568 0 1678800 -379.13568 -379.13568 0.0059487746 0.0038786491 0.010078812 0.0038888625 -379.13568 0 1678900 -379.13568 -379.13568 1.9943138e-05 7.1020208e-05 3.1312586e-05 -4.2503381e-05 -379.13568 0 1679000 -379.13568 -379.13568 2.9837988e-07 7.4078343e-06 1.9987558e-06 -8.5114504e-06 -379.13568 0 1679100 -379.13568 -379.13568 2.9880429e-08 5.0131861e-08 3.5706669e-08 3.8027562e-09 -379.13568 0 1679141 -379.13568 -379.13568 1.5189855e-09 -1.2426007e-09 1.681919e-09 4.1176383e-09 -379.13568 0 Loop time of 1.4164 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 = -379.135601093 -379.13567572 -379.13567572 Force two-norm initial, final = 0.191659 6.46283e-12 Force max component initial, final = 0.177407 3.60603e-12 Final line search alpha, max atom move = 1 3.60603e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2655 | 1.2655 | 1.2655 | 0.0 | 89.35 Neigh | 0.022652 | 0.022652 | 0.022652 | 0.0 | 1.60 Comm | 0.032704 | 0.032704 | 0.032704 | 0.0 | 2.31 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.01 Modify | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.06 Other | | 0.09453 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 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 : 1679141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679141 -379.16946 -379.16946 79.145178 446.22031 74.408811 -283.19358 -379.16946 0 1679200 -379.16984 -379.16984 11.33764 25.174433 14.177992 -5.3395039 -379.16984 0 1679300 -379.16987 -379.16987 4.0205389 4.6390616 5.0952159 2.3273393 -379.16987 0 1679400 -379.16988 -379.16988 -2.6869246 -3.5557954 -2.1774113 -2.3275672 -379.16988 0 1679500 -379.16988 -379.16988 -1.3883195 -2.3864971 -1.0566799 -0.72178146 -379.16988 0 1679600 -379.16988 -379.16988 -0.31836477 0.2005857 -0.67644492 -0.47923509 -379.16988 0 1679700 -379.16988 -379.16988 -0.1396689 0.032669346 -0.20089568 -0.25078036 -379.16988 0 1679800 -379.16988 -379.16988 -0.16309007 -0.28985152 -0.077722594 -0.12169611 -379.16988 0 1679900 -379.16988 -379.16988 -0.037144815 0.044291582 -0.074319243 -0.081406784 -379.16988 0 1680000 -379.16988 -379.16988 -0.01096154 -0.01405171 0.016773187 -0.035606098 -379.16988 0 1680100 -379.16988 -379.16988 -0.0015564041 -0.0017623999 -0.0037821124 0.00087529989 -379.16988 0 1680200 -379.16988 -379.16988 -2.4224482e-05 0.00020778359 -7.4721494e-05 -0.00020573554 -379.16988 0 1680300 -379.16988 -379.16988 8.3437566e-07 -2.9351008e-08 4.8572304e-06 -2.3247524e-06 -379.16988 0 1680400 -379.16988 -379.16988 -1.06419e-07 -2.7057459e-08 -9.244886e-08 -1.9975068e-07 -379.16988 0 1680458 -379.16988 -379.16988 -3.5198524e-09 -2.6135389e-09 -7.3089339e-10 -7.2151249e-09 -379.16988 0 Loop time of 2.35138 on 1 procs for 1317 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.169456388 -379.169880658 -379.169880658 Force two-norm initial, final = 0.46851 8.75288e-12 Force max component initial, final = 0.390747 6.31959e-12 Final line search alpha, max atom move = 1 6.31959e-12 Iterations, force evaluations = 1317 2634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.08 | 2.08 | 2.08 | 0.0 | 88.46 Neigh | 0.058806 | 0.058806 | 0.058806 | 0.0 | 2.50 Comm | 0.053721 | 0.053721 | 0.053721 | 0.0 | 2.28 Output | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.01 Modify | 0.0014584 | 0.0014584 | 0.0014584 | 0.0 | 0.06 Other | | 0.1571 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35818 ave 35818 max 35818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35818 Ave neighs/atom = 308.776 Neighbor list builds = 88 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1680458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680458 -379.22357 -379.22357 17.781151 482.51682 90.275123 -519.44849 -379.22357 0 1680500 -379.22488 -379.22488 3.3794878 9.7275269 -8.6379623 9.048899 -379.22488 0 1680600 -379.22504 -379.22504 -1.1935161 -1.129533 -1.037862 -1.4131533 -379.22504 0 1680700 -379.22504 -379.22504 1.1139042 -0.13857057 3.5038575 -0.023574189 -379.22504 0 1680800 -379.22504 -379.22504 0.45314834 1.0007917 0.047257784 0.31139551 -379.22504 0 1680900 -379.22504 -379.22504 0.023089406 0.066390136 0.018013713 -0.01513563 -379.22504 0 1681000 -379.22504 -379.22504 0.01215144 -0.015018758 0.017073311 0.034399767 -379.22504 0 1681046 -379.22504 -379.22504 0.0018776785 0.004446965 0.0031213167 -0.0019352461 -379.22504 0 Loop time of 1.02915 on 1 procs for 588 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.223573372 -379.225043226 -379.225043226 Force two-norm initial, final = 0.629482 5.80631e-06 Force max component initial, final = 0.454854 3.89208e-06 Final line search alpha, max atom move = 1 3.89208e-06 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89411 | 0.89411 | 0.89411 | 0.0 | 86.88 Neigh | 0.0436 | 0.0436 | 0.0436 | 0.0 | 4.24 Comm | 0.024411 | 0.024411 | 0.024411 | 0.0 | 2.37 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 0.06 Other | | 0.06624 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 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 : 1681046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681046 -379.3015 -379.3015 -172.34282 225.04529 57.028 -799.10173 -379.3015 0 1681100 -379.30527 -379.30527 -148.36666 -106.43074 -157.4684 -181.20084 -379.30527 0 1681200 -379.30547 -379.30547 -1.6690114 -1.3204112 -0.40339413 -3.2832289 -379.30547 0 1681300 -379.30548 -379.30548 -1.7103086 -2.7649065 -1.78716 -0.57885948 -379.30548 0 1681400 -379.30548 -379.30548 0.42433939 0.45591702 0.46188607 0.35521507 -379.30548 0 1681500 -379.30548 -379.30548 -0.15786049 -0.11515214 -0.25014376 -0.10828557 -379.30548 0 1681600 -379.30548 -379.30548 -0.085170395 -0.11704834 -0.082945366 -0.05551748 -379.30548 0 1681700 -379.30548 -379.30548 -0.047799342 -0.052099817 -0.013480698 -0.07781751 -379.30548 0 1681800 -379.30548 -379.30548 0.0047411657 0.012240119 -0.00050271654 0.0024860945 -379.30548 0 1681900 -379.30548 -379.30548 1.2012432e-05 1.6297523e-05 -4.5458448e-05 6.5198222e-05 -379.30548 0 1682000 -379.30548 -379.30548 -1.7324304e-07 -2.1791779e-07 -1.4675121e-07 -1.5506012e-07 -379.30548 0 1682055 -379.30548 -379.30548 5.0414135e-10 -1.9470763e-09 1.9749923e-09 1.484508e-09 -379.30548 0 Loop time of 1.80802 on 1 procs for 1009 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.301499051 -379.305478843 -379.305478843 Force two-norm initial, final = 0.739482 9.64533e-12 Force max component initial, final = 0.699599 2.28803e-12 Final line search alpha, max atom move = 1 2.28803e-12 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.568 | 1.568 | 1.568 | 0.0 | 86.73 Neigh | 0.076469 | 0.076469 | 0.076469 | 0.0 | 4.23 Comm | 0.043031 | 0.043031 | 0.043031 | 0.0 | 2.38 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Modify | 0.0010424 | 0.0010424 | 0.0010424 | 0.0 | 0.06 Other | | 0.1192 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 Neighbor list builds = 104 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1682055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682055 -379.41185 -379.41185 -313.04505 25.059026 15.306197 -979.50038 -379.41185 0 1682100 -379.41752 -379.41752 -47.010518 -80.513138 -42.059895 -18.458522 -379.41752 0 1682200 -379.41796 -379.41796 -14.142279 -25.288094 -0.013915131 -17.124827 -379.41796 0 1682300 -379.41797 -379.41797 -2.4212011 -3.6267801 0.50723765 -4.144061 -379.41797 0 1682400 -379.41797 -379.41797 0.35268463 0.64041912 1.7163296 -1.2986949 -379.41797 0 1682500 -379.41798 -379.41798 -0.10285767 -0.36078588 -0.050192946 0.10240583 -379.41798 0 1682600 -379.41798 -379.41798 -0.0038296129 -0.016734307 -0.0046805579 0.0099260266 -379.41798 0 1682700 -379.41798 -379.41798 -0.0001563747 -0.0002808807 -0.00020388178 1.5638371e-05 -379.41798 0 1682800 -379.41798 -379.41798 1.015417e-07 1.2377598e-06 1.0916939e-06 -2.0248286e-06 -379.41798 0 1682900 -379.41798 -379.41798 -2.2979045e-09 -1.8889322e-08 -1.2689012e-08 2.4684621e-08 -379.41798 0 1682945 -379.41798 -379.41798 1.1254351e-09 1.5525185e-09 4.2063959e-09 -2.382609e-09 -379.41798 0 Loop time of 1.55691 on 1 procs for 890 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.411852157 -379.417976037 -379.417976037 Force two-norm initial, final = 0.876402 4.96016e-12 Force max component initial, final = 0.857124 3.67854e-12 Final line search alpha, max atom move = 1 3.67854e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.356 | 1.356 | 1.356 | 0.0 | 87.10 Neigh | 0.060854 | 0.060854 | 0.060854 | 0.0 | 3.91 Comm | 0.037384 | 0.037384 | 0.037384 | 0.0 | 2.40 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.01 Modify | 0.0010214 | 0.0010214 | 0.0010214 | 0.0 | 0.07 Other | | 0.1014 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 1682945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682945 -379.55513 -379.55513 -309.83535 48.405622 7.1404238 -985.05208 -379.55513 0 1683000 -379.56098 -379.56098 -2.2754864 -1.1678097 21.101419 -26.760068 -379.56098 0 1683100 -379.56121 -379.56121 5.4826631 -2.4208836 8.666432 10.202441 -379.56121 0 1683200 -379.56122 -379.56122 -1.128513 1.7208855 -2.8760826 -2.2303419 -379.56122 0 1683300 -379.56122 -379.56122 -0.011078294 -0.0017082551 0.0079389935 -0.03946562 -379.56122 0 1683400 -379.56122 -379.56122 0.0002382685 -0.0083872117 0.0023942171 0.0067078001 -379.56122 0 1683500 -379.56122 -379.56122 -0.014410972 -0.062892368 0.0012212451 0.018438206 -379.56122 0 1683600 -379.56122 -379.56122 0.00043984755 0.0056389832 -0.0035291508 -0.00079028978 -379.56122 0 1683603 -379.56122 -379.56122 0.0024568935 0.0054667872 0.0053421095 -0.0034382162 -379.56122 0 Loop time of 1.19772 on 1 procs for 658 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 = -379.55513085 -379.561219022 -379.561219022 Force two-norm initial, final = 0.887945 1.14396e-05 Force max component initial, final = 0.861469 4.77815e-06 Final line search alpha, max atom move = 1 4.77815e-06 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0313 | 1.0313 | 1.0313 | 0.0 | 86.10 Neigh | 0.058484 | 0.058484 | 0.058484 | 0.0 | 4.88 Comm | 0.028764 | 0.028764 | 0.028764 | 0.0 | 2.40 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 0.06 Other | | 0.07835 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1683603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683603 -379.72148 -379.72148 -231.68959 182.80093 23.322671 -901.19237 -379.72148 0 1683700 -379.72667 -379.72667 2.0168252 -1.2940472 4.8478882 2.4966344 -379.72667 0 1683800 -379.72668 -379.72668 0.74217088 4.0321537 -0.80120875 -1.0044323 -379.72668 0 1683900 -379.72668 -379.72668 -0.25397385 -0.47407529 -0.79885032 0.51100405 -379.72668 0 1684000 -379.72668 -379.72668 -0.0036466391 0.019931068 -0.062361531 0.031490546 -379.72668 0 1684100 -379.72668 -379.72668 0.0013092735 0.001225243 0.00096484276 0.0017377346 -379.72668 0 1684200 -379.72668 -379.72668 8.3315285e-06 -3.0994268e-05 0.00011440727 -5.8418421e-05 -379.72668 0 1684234 -379.72668 -379.72668 -0.00023122432 -0.00031028136 -0.00014772857 -0.00023566302 -379.72668 0 Loop time of 1.15651 on 1 procs for 631 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.721479449 -379.726683213 -379.726683213 Force two-norm initial, final = 0.834007 3.66881e-07 Force max component initial, final = 0.787752 2.71086e-07 Final line search alpha, max atom move = 1 2.71086e-07 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99634 | 0.99634 | 0.99634 | 0.0 | 86.15 Neigh | 0.055027 | 0.055027 | 0.055027 | 0.0 | 4.76 Comm | 0.027829 | 0.027829 | 0.027829 | 0.0 | 2.41 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.06 Other | | 0.07648 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 Neighbor list builds = 73 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1684234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684234 -379.89874 -379.89874 -141.59832 337.47028 51.956337 -814.22158 -379.89874 0 1684300 -379.90302 -379.90302 -12.481609 -15.201019 -13.679656 -8.5641522 -379.90302 0 1684400 -379.90309 -379.90309 2.9298687 3.2901184 4.2449958 1.254492 -379.90309 0 1684500 -379.9031 -379.9031 -0.099008671 -0.90466795 0.20184367 0.40579826 -379.9031 0 1684600 -379.9031 -379.9031 -0.013503985 0.026549686 -0.077550531 0.010488891 -379.9031 0 1684700 -379.9031 -379.9031 0.033545608 0.053252781 0.032158111 0.01522593 -379.9031 0 1684800 -379.9031 -379.9031 0.00088384536 0.0054416669 0.004964125 -0.0077542558 -379.9031 0 1684900 -379.9031 -379.9031 0.0009738029 0.0035375347 0.0012120539 -0.0018281799 -379.9031 0 1685000 -379.9031 -379.9031 6.56106e-05 4.2206193e-05 4.5132676e-05 0.00010949293 -379.9031 0 1685100 -379.9031 -379.9031 1.281992e-08 -2.7732643e-08 -4.6890141e-09 7.0881417e-08 -379.9031 0 1685144 -379.9031 -379.9031 3.8515463e-08 -7.7479947e-08 1.6771596e-07 2.5310372e-08 -379.9031 0 Loop time of 1.57268 on 1 procs for 910 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.898741514 -379.903095249 -379.903095249 Force two-norm initial, final = 0.802007 1.66703e-10 Force max component initial, final = 0.711506 1.46542e-10 Final line search alpha, max atom move = 1 1.46542e-10 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3748 | 1.3748 | 1.3748 | 0.0 | 87.42 Neigh | 0.055155 | 0.055155 | 0.055155 | 0.0 | 3.51 Comm | 0.037142 | 0.037142 | 0.037142 | 0.0 | 2.36 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.02 Modify | 0.00096011 | 0.00096011 | 0.00096011 | 0.0 | 0.06 Other | | 0.1044 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1685144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685144 -380.07533 -380.07533 -90.141503 439.52604 80.810641 -790.76119 -380.07533 0 1685200 -380.07899 -380.07899 25.388452 10.696754 47.437883 18.03072 -380.07899 0 1685300 -380.07913 -380.07913 -0.24343208 1.5282481 2.7480095 -5.0065538 -380.07913 0 1685400 -380.07914 -380.07914 -1.6310397 -1.8100686 -1.7129844 -1.370066 -380.07914 0 1685500 -380.07914 -380.07914 -0.67898097 -0.67679825 0.23753141 -1.5976761 -380.07914 0 1685600 -380.07914 -380.07914 -0.16652833 -0.069716736 -0.16551432 -0.26435393 -380.07914 0 1685608 -380.07914 -380.07914 -0.0017903076 -0.0028826421 0.0080991614 -0.010587442 -380.07914 0 Loop time of 0.837784 on 1 procs for 464 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 = -380.075330669 -380.07913725 -380.07913725 Force two-norm initial, final = 0.820512 1.76901e-05 Force max component initial, final = 0.690882 9.25297e-06 Final line search alpha, max atom move = 1 9.25297e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70894 | 0.70894 | 0.70894 | 0.0 | 84.62 Neigh | 0.053154 | 0.053154 | 0.053154 | 0.0 | 6.34 Comm | 0.02068 | 0.02068 | 0.02068 | 0.0 | 2.47 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.06 Other | | 0.05443 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1685608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685608 -380.24196 -380.24196 -116.96627 406.18122 102.63854 -859.71858 -380.24196 0 1685700 -380.24546 -380.24546 13.279703 17.502481 4.9717248 17.364903 -380.24546 0 1685800 -380.24548 -380.24548 1.3922976 6.0807446 5.2532858 -7.1571376 -380.24548 0 1685900 -380.24549 -380.24549 4.4801851 3.6197513 4.4677004 5.3531036 -380.24549 0 1686000 -380.24549 -380.24549 0.50003488 0.76532399 0.2703571 0.46442354 -380.24549 0 1686100 -380.24549 -380.24549 0.0034495769 0.0043967209 0.0047533524 0.0011986574 -380.24549 0 1686154 -380.24549 -380.24549 0.0063586351 0.0031428043 0.0088206985 0.0071124025 -380.24549 0 Loop time of 0.991484 on 1 procs for 546 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 = -380.241956003 -380.245486715 -380.245486715 Force two-norm initial, final = 0.857819 1.08922e-05 Force max component initial, final = 0.75105 7.70509e-06 Final line search alpha, max atom move = 1 7.70509e-06 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84493 | 0.84493 | 0.84493 | 0.0 | 85.22 Neigh | 0.056814 | 0.056814 | 0.056814 | 0.0 | 5.73 Comm | 0.024401 | 0.024401 | 0.024401 | 0.0 | 2.46 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00055552 | 0.00055552 | 0.00055552 | 0.0 | 0.06 Other | | 0.06467 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 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 : 1686154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686154 -380.39199 -380.39199 -191.55651 204.28027 114.2932 -893.24299 -380.39199 0 1686200 -380.39473 -380.39473 -32.295566 -48.706336 21.154674 -69.335036 -380.39473 0 1686300 -380.39487 -380.39487 6.4722485 2.1168044 9.0218647 8.2780765 -380.39487 0 1686400 -380.39488 -380.39488 -0.098912772 -1.3049843 0.6625727 0.34567325 -380.39488 0 1686500 -380.39488 -380.39488 0.52990911 -0.25897338 1.1910652 0.65763552 -380.39488 0 1686600 -380.39488 -380.39488 -0.0042827283 -0.0029715995 -0.027964363 0.018087778 -380.39488 0 1686700 -380.39488 -380.39488 -8.9538651e-05 0.00012726391 -1.4230639e-05 -0.00038164922 -380.39488 0 1686800 -380.39488 -380.39488 -3.9828636e-07 2.5683926e-07 -2.370962e-08 -1.4279887e-06 -380.39488 0 1686838 -380.39488 -380.39488 5.748888e-07 8.8712371e-08 -1.9334633e-06 3.5694173e-06 -380.39488 0 Loop time of 1.20501 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 = -380.391985037 -380.394878857 -380.394878857 Force two-norm initial, final = 0.824417 4.40514e-09 Force max component initial, final = 0.780256 3.1189e-09 Final line search alpha, max atom move = 1 3.1189e-09 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99888 | 0.99888 | 0.99888 | 0.0 | 82.89 Neigh | 0.10044 | 0.10044 | 0.10044 | 0.0 | 8.34 Comm | 0.030513 | 0.030513 | 0.030513 | 0.0 | 2.53 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.06 Other | | 0.07433 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36018 ave 36018 max 36018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36018 Ave neighs/atom = 310.5 Neighbor list builds = 132 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1686838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686838 -380.51886 -380.51886 -240.84036 -50.027916 136.2267 -808.71986 -380.51886 0 1686900 -380.52083 -380.52083 54.314126 53.875149 123.41738 -14.350148 -380.52083 0 1687000 -380.52085 -380.52085 1.5422433 1.4455314 0.36493657 2.816262 -380.52085 0 1687100 -380.52085 -380.52085 0.53394463 1.0543993 -0.032151098 0.57958572 -380.52085 0 1687200 -380.52085 -380.52085 0.28236905 0.58651186 -0.71845683 0.97905212 -380.52085 0 1687300 -380.52085 -380.52085 0.11145112 0.067284328 0.15844108 0.10862795 -380.52085 0 1687400 -380.52085 -380.52085 0.00026655255 0.0011174788 6.4542722e-05 -0.00038236384 -380.52085 0 1687500 -380.52085 -380.52085 9.1543421e-05 0.00023829941 -0.00020693622 0.00024326707 -380.52085 0 1687550 -380.52085 -380.52085 1.7531325e-07 -4.8448365e-06 -5.5426624e-06 1.0913439e-05 -380.52085 0 Loop time of 1.22698 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 = -380.518863404 -380.520854221 -380.520854221 Force two-norm initial, final = 0.730522 1.37845e-08 Force max component initial, final = 0.70633 9.53384e-09 Final line search alpha, max atom move = 1 9.53384e-09 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0803 | 1.0803 | 1.0803 | 0.0 | 88.05 Neigh | 0.034807 | 0.034807 | 0.034807 | 0.0 | 2.84 Comm | 0.028803 | 0.028803 | 0.028803 | 0.0 | 2.35 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.06 Other | | 0.08213 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36018 ave 36018 max 36018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36018 Ave neighs/atom = 310.5 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1687550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687550 -380.61784 -380.61784 -294.84676 -337.80477 138.81628 -685.55178 -380.61784 0 1687600 -380.61906 -380.61906 -27.996988 -72.132186 -32.109569 20.250791 -380.61906 0 1687700 -380.61918 -380.61918 -6.6107675 -0.035339897 -1.9977015 -17.799261 -380.61918 0 1687800 -380.61919 -380.61919 2.9324966 3.3949118 4.1493042 1.2532739 -380.61919 0 1687900 -380.61919 -380.61919 -0.68120954 -0.40620635 -1.0539995 -0.58342274 -380.61919 0 1688000 -380.61919 -380.61919 -0.13173032 -0.12261235 -0.067025019 -0.20555361 -380.61919 0 1688100 -380.61919 -380.61919 -0.0023772176 0.17234296 0.016964849 -0.19643946 -380.61919 0 1688200 -380.61919 -380.61919 0.053244705 0.077461029 0.044656021 0.037617066 -380.61919 0 1688300 -380.61919 -380.61919 0.013287686 0.021028566 0.0097047809 0.0091297119 -380.61919 0 1688400 -380.61919 -380.61919 0.00061140484 0.00089660999 5.6876074e-05 0.00088072846 -380.61919 0 1688500 -380.61919 -380.61919 8.0281583e-07 -1.1654373e-05 -4.0610299e-07 1.4468923e-05 -380.61919 0 1688600 -380.61919 -380.61919 3.8805912e-08 -3.9791923e-07 2.8900698e-08 4.8543627e-07 -380.61919 0 1688608 -380.61919 -380.61919 -3.7506876e-08 5.45003e-08 6.7295063e-09 -1.7375044e-07 -380.61919 0 Loop time of 1.95419 on 1 procs for 1058 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.617841215 -380.619190959 -380.619190959 Force two-norm initial, final = 0.686972 1.77794e-10 Force max component initial, final = 0.598659 1.51742e-10 Final line search alpha, max atom move = 1 1.51742e-10 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6238 | 1.6238 | 1.6238 | 0.0 | 83.09 Neigh | 0.15461 | 0.15461 | 0.15461 | 0.0 | 7.91 Comm | 0.049728 | 0.049728 | 0.049728 | 0.0 | 2.54 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.01 Modify | 0.0011084 | 0.0011084 | 0.0011084 | 0.0 | 0.06 Other | | 0.1247 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36062 ave 36062 max 36062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36062 Ave neighs/atom = 310.879 Neighbor list builds = 224 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1688608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688608 -380.6884 -380.6884 -310.0534 -563.07376 157.96449 -525.05092 -380.6884 0 1688700 -380.68919 -380.68919 15.758474 -11.584702 21.226086 37.634039 -380.68919 0 1688800 -380.68922 -380.68922 -4.7328155 -6.7653091 -6.1250965 -1.3080409 -380.68922 0 1688900 -380.68922 -380.68922 -2.7505547 -3.0476744 -1.271621 -3.9323688 -380.68922 0 1689000 -380.68922 -380.68922 -0.1464137 -0.422644 -0.22467791 0.20808082 -380.68922 0 1689100 -380.68922 -380.68922 -0.00063820312 0.0064089193 -0.020131085 0.011807557 -380.68922 0 1689200 -380.68922 -380.68922 1.6646942e-06 -1.5647076e-05 -1.4411663e-06 2.2082325e-05 -380.68922 0 1689300 -380.68922 -380.68922 -3.8980922e-08 -5.7415269e-07 -1.4030999e-07 5.9751991e-07 -380.68922 0 1689400 -380.68922 -380.68922 -1.0891454e-08 -8.3742798e-08 3.9578441e-08 1.1489994e-08 -380.68922 0 1689421 -380.68922 -380.68922 -2.1082496e-09 -1.712324e-09 -7.1868152e-11 -4.5405568e-09 -380.68922 0 Loop time of 1.51001 on 1 procs for 813 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.688398136 -380.689224161 -380.689224161 Force two-norm initial, final = 0.690791 7.86361e-12 Force max component initial, final = 0.491606 3.96419e-12 Final line search alpha, max atom move = 1 3.96419e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2465 | 1.2465 | 1.2465 | 0.0 | 82.55 Neigh | 0.12855 | 0.12855 | 0.12855 | 0.0 | 8.51 Comm | 0.038719 | 0.038719 | 0.038719 | 0.0 | 2.56 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.00086904 | 0.00086904 | 0.00086904 | 0.0 | 0.06 Other | | 0.09521 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 178 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1689421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689421 -380.73135 -380.73135 -253.73014 -653.85005 223.38022 -330.72059 -380.73135 0 1689500 -380.73175 -380.73175 25.590515 29.540324 17.620645 29.610576 -380.73175 0 1689600 -380.73177 -380.73177 -3.5979962 -4.137784 -3.8061603 -2.8500441 -380.73177 0 1689700 -380.73177 -380.73177 2.392387 0.27104595 1.9539089 4.9522063 -380.73177 0 1689800 -380.73177 -380.73177 0.19380403 0.16879654 0.10990576 0.30270979 -380.73177 0 1689900 -380.73177 -380.73177 0.12747863 0.23599791 -0.015240017 0.16167799 -380.73177 0 1690000 -380.73177 -380.73177 0.004940561 -0.0021982793 0.0052274276 0.011792535 -380.73177 0 1690100 -380.73177 -380.73177 0.00078720107 0.0011338707 -0.00058396847 0.0018117009 -380.73177 0 1690121 -380.73177 -380.73177 -7.6577887e-05 -0.00015725237 -6.509707e-05 -7.3842157e-06 -380.73177 0 Loop time of 1.30864 on 1 procs for 700 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.731345321 -380.731772705 -380.731772705 Force two-norm initial, final = 0.670409 2.12558e-07 Force max component initial, final = 0.570737 1.37291e-07 Final line search alpha, max atom move = 1 1.37291e-07 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0733 | 1.0733 | 1.0733 | 0.0 | 82.02 Neigh | 0.11818 | 0.11818 | 0.11818 | 0.0 | 9.03 Comm | 0.033928 | 0.033928 | 0.033928 | 0.0 | 2.59 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.06 Other | | 0.08232 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 168 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 : 1690121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690121 -380.74796 -380.74796 -134.16978 -586.03398 309.52205 -125.99742 -380.74796 0 1690200 -380.74816 -380.74816 -0.25147268 -0.015345449 -0.098391056 -0.64068155 -380.74816 0 1690300 -380.74816 -380.74816 0.14795015 -1.6981558 -1.3400247 3.4820309 -380.74816 0 1690400 -380.74816 -380.74816 -0.52125352 0.20645258 -1.1157475 -0.65446565 -380.74816 0 1690500 -380.74816 -380.74816 -0.31983516 -0.25641925 -0.39284842 -0.3102378 -380.74816 0 1690600 -380.74816 -380.74816 -0.015034539 -0.014623232 -0.016704172 -0.013776211 -380.74816 0 1690700 -380.74816 -380.74816 -0.0083056948 -0.010318454 0.0089060408 -0.023504671 -380.74816 0 1690800 -380.74816 -380.74816 6.6115983e-06 4.7164054e-05 0.00013055963 -0.00015788888 -380.74816 0 1690900 -380.74816 -380.74816 -2.4732053e-08 -1.4821119e-08 -4.1113296e-08 -1.8261743e-08 -380.74816 0 1690981 -380.74816 -380.74816 5.0647723e-09 -3.6856775e-09 1.8885952e-08 -5.9576084e-12 -380.74816 0 Loop time of 1.48055 on 1 procs for 860 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.747961001 -380.74816346 -380.74816346 Force two-norm initial, final = 0.589164 1.96683e-11 Force max component initial, final = 0.511449 1.64756e-11 Final line search alpha, max atom move = 1 1.64756e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3346 | 1.3346 | 1.3346 | 0.0 | 90.14 Neigh | 0.0090277 | 0.0090277 | 0.0090277 | 0.0 | 0.61 Comm | 0.033545 | 0.033545 | 0.033545 | 0.0 | 2.27 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.00098848 | 0.00098848 | 0.00098848 | 0.0 | 0.07 Other | | 0.1022 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 1690981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690981 -380.73932 -380.73932 27.335372 -384.45527 397.22597 69.235414 -380.73932 0 1691000 -380.73945 -380.73945 -6.8317467 -6.7854212 6.1065524 -19.816371 -380.73945 0 1691100 -380.73945 -380.73945 1.7433798 9.7300967 -1.8991321 -2.6008253 -380.73945 0 1691200 -380.73946 -380.73946 -0.016251867 -0.026168766 -0.014887682 -0.0076991545 -380.73946 0 1691300 -380.73946 -380.73946 0.0031775266 0.0025614704 0.0041859181 0.0027851913 -380.73946 0 1691400 -380.73946 -380.73946 -5.8833242e-06 -6.9824428e-06 -4.0938646e-06 -6.5736652e-06 -380.73946 0 1691500 -380.73946 -380.73946 -7.8299214e-09 -5.3842335e-09 -8.9580883e-09 -9.1474423e-09 -380.73946 0 1691524 -380.73946 -380.73946 -4.7724777e-09 -3.7266918e-08 7.8617261e-09 1.5087758e-08 -380.73946 0 Loop time of 0.92715 on 1 procs for 543 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.739323885 -380.739455197 -380.739455197 Force two-norm initial, final = 0.48636 3.58978e-11 Force max component initial, final = 0.346638 3.25315e-11 Final line search alpha, max atom move = 1 3.25315e-11 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82045 | 0.82045 | 0.82045 | 0.0 | 88.49 Neigh | 0.022 | 0.022 | 0.022 | 0.0 | 2.37 Comm | 0.02154 | 0.02154 | 0.02154 | 0.0 | 2.32 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.06 Other | | 0.06241 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 1691524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691524 -380.76131 -380.76131 -136.48594 -73.534758 -168.1447 -167.77837 -380.76131 0 1691600 -380.76137 -380.76137 -0.20547352 0.0090194122 -0.45039744 -0.17504254 -380.76137 0 1691700 -380.76137 -380.76137 0.02226067 0.025429518 0.10372381 -0.062371313 -380.76137 0 1691800 -380.76137 -380.76137 0.014289051 -0.001655202 0.036079939 0.0084424157 -380.76137 0 1691847 -380.76137 -380.76137 -0.0058201857 0.028729467 -0.01469025 -0.031499774 -380.76137 0 Loop time of 0.540379 on 1 procs for 323 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.761309957 -380.761372498 -380.761372498 Force two-norm initial, final = 0.217929 5.19406e-05 Force max component initial, final = 0.146734 2.74875e-05 Final line search alpha, max atom move = 1 2.74875e-05 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47232 | 0.47232 | 0.47232 | 0.0 | 87.41 Neigh | 0.019156 | 0.019156 | 0.019156 | 0.0 | 3.54 Comm | 0.013004 | 0.013004 | 0.013004 | 0.0 | 2.41 Output | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.01 Modify | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.07 Other | | 0.03549 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 1691847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691847 -380.73032 -380.73032 210.53051 -110.11829 509.33173 232.37809 -380.73032 0 1691900 -380.73052 -380.73052 5.0108462 24.440398 -9.3362532 -0.07160624 -380.73052 0 1692000 -380.73053 -380.73053 -0.018711244 -0.22572932 -0.40624467 0.57584027 -380.73053 0 1692100 -380.73053 -380.73053 -0.020417368 0.037019426 -0.10839582 0.010124288 -380.73053 0 1692200 -380.73053 -380.73053 0.010794323 0.13585948 -0.042606302 -0.060870208 -380.73053 0 1692268 -380.73053 -380.73053 0.002126064 0.0025217722 0.0015533538 0.0023030659 -380.73053 0 Loop time of 0.746397 on 1 procs for 421 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.730324295 -380.730526393 -380.730526393 Force two-norm initial, final = 0.49885 3.84932e-06 Force max component initial, final = 0.444433 2.20121e-06 Final line search alpha, max atom move = 1 2.20121e-06 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64996 | 0.64996 | 0.64996 | 0.0 | 87.08 Neigh | 0.028468 | 0.028468 | 0.028468 | 0.0 | 3.81 Comm | 0.01775 | 0.01775 | 0.01775 | 0.0 | 2.38 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.07 Other | | 0.04962 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 1692268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692268 -380.67953 -380.67953 344.52517 90.631922 542.70254 400.24106 -380.67953 0 1692300 -380.67997 -380.67997 -3.1252413 10.477249 -4.0693246 -15.783648 -380.67997 0 1692400 -380.68 -380.68 0.26486373 2.1887572 0.86539233 -2.2595583 -380.68 0 1692500 -380.68 -380.68 1.0628813 0.9249489 0.51293062 1.7507645 -380.68 0 1692600 -380.68 -380.68 -0.026700304 0.1561175 -0.048817728 -0.18740068 -380.68 0 1692700 -380.68 -380.68 -0.47465386 -0.63332449 -0.30425182 -0.48638529 -380.68 0 1692800 -380.68 -380.68 -0.086746482 -0.12641561 -0.070719541 -0.063104292 -380.68 0 1692900 -380.68 -380.68 -0.037105876 -0.091070419 0.050160361 -0.070407569 -380.68 0 1693000 -380.68 -380.68 0.48161967 0.5779468 0.2882663 0.57864591 -380.68 0 1693100 -380.68 -380.68 0.00018835772 -0.00057188398 -7.7418103e-05 0.0012143752 -380.68 0 1693200 -380.68 -380.68 2.2354176e-05 2.8972757e-05 2.2189056e-05 1.5900713e-05 -380.68 0 1693236 -380.68 -380.68 2.7774978e-05 -5.1196768e-05 7.166385e-05 6.2857852e-05 -380.68 0 Loop time of 1.62571 on 1 procs for 968 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.679529036 -380.680002639 -380.680002639 Force two-norm initial, final = 0.596954 9.48162e-08 Force max component initial, final = 0.473622 6.25423e-08 Final line search alpha, max atom move = 1 6.25423e-08 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.45 | 1.45 | 1.45 | 0.0 | 89.19 Neigh | 0.02925 | 0.02925 | 0.02925 | 0.0 | 1.80 Comm | 0.037005 | 0.037005 | 0.037005 | 0.0 | 2.28 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.02 Modify | 0.001018 | 0.001018 | 0.001018 | 0.0 | 0.06 Other | | 0.1082 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 1693236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693236 -380.61685 -380.61685 400.01787 131.05829 513.71788 555.27744 -380.61685 0 1693300 -380.61788 -380.61788 42.10158 38.485328 55.996809 31.822604 -380.61788 0 1693400 -380.6179 -380.6179 -0.2116088 -0.28054621 -0.5705561 0.21627592 -380.6179 0 1693500 -380.6179 -380.6179 -0.20983784 -0.071902366 -0.41602636 -0.14158479 -380.6179 0 1693600 -380.6179 -380.6179 -0.32845887 -0.23769462 1.2158353 -1.9635173 -380.6179 0 1693700 -380.6179 -380.6179 -0.044635239 -0.14034195 0.024688102 -0.01825187 -380.6179 0 1693727 -380.6179 -380.6179 0.0033860877 0.0050771406 0.0022868379 0.0027942846 -380.6179 0 Loop time of 0.859264 on 1 procs for 491 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.616847772 -380.617903367 -380.617903367 Force two-norm initial, final = 0.677581 1.45694e-05 Force max component initial, final = 0.484712 4.43353e-06 Final line search alpha, max atom move = 1 4.43353e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74528 | 0.74528 | 0.74528 | 0.0 | 86.73 Neigh | 0.03769 | 0.03769 | 0.03769 | 0.0 | 4.39 Comm | 0.020241 | 0.020241 | 0.020241 | 0.0 | 2.36 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 0.06 Other | | 0.05545 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36062 ave 36062 max 36062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36062 Ave neighs/atom = 310.879 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 : 1693727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693727 -380.55142 -380.55142 275.79398 -159.08802 415.12629 571.34365 -380.55142 0 1693800 -380.55267 -380.55267 -1.647156 -5.6977311 -3.1393621 3.895625 -380.55267 0 1693900 -380.55268 -380.55268 0.48528506 1.0074462 2.246032 -1.797623 -380.55268 0 1694000 -380.55268 -380.55268 0.51536972 0.019626828 0.74753836 0.77894397 -380.55268 0 1694100 -380.55268 -380.55268 0.010131381 0.035015229 0.093733558 -0.098354644 -380.55268 0 1694200 -380.55268 -380.55268 -0.015422668 -0.015177865 -0.02108613 -0.010004008 -380.55268 0 1694300 -380.55268 -380.55268 0.00016606814 0.00042133364 0.00024207786 -0.00016520706 -380.55268 0 1694400 -380.55268 -380.55268 1.2082368e-07 -5.2419989e-06 -6.4718288e-06 1.2076299e-05 -380.55268 0 1694500 -380.55268 -380.55268 -4.4836568e-09 -6.3980176e-08 -2.9883795e-08 8.0413e-08 -380.55268 0 1694551 -380.55268 -380.55268 6.4316911e-09 4.2596263e-09 5.8318346e-09 9.2036124e-09 -380.55268 0 Loop time of 1.40325 on 1 procs for 824 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.551420702 -380.552684172 -380.552684172 Force two-norm initial, final = 0.641253 1.45123e-11 Force max component initial, final = 0.498879 8.03586e-12 Final line search alpha, max atom move = 1 8.03586e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2364 | 1.2364 | 1.2364 | 0.0 | 88.11 Neigh | 0.041443 | 0.041443 | 0.041443 | 0.0 | 2.95 Comm | 0.03232 | 0.03232 | 0.03232 | 0.0 | 2.30 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.06 Other | | 0.09213 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36046 ave 36046 max 36046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36046 Ave neighs/atom = 310.741 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 : 1694551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694551 -380.48801 -380.48801 91.464716 -495.14351 299.53196 470.00569 -380.48801 0 1694600 -380.48891 -380.48891 26.328781 26.145891 30.946179 21.894274 -380.48891 0 1694700 -380.48896 -380.48896 0.44617867 -2.2018877 0.67188068 2.868543 -380.48896 0 1694800 -380.48896 -380.48896 -0.68244891 -0.5531494 -1.1453608 -0.34883657 -380.48896 0 1694900 -380.48896 -380.48896 0.0015866385 -0.0044105868 0.005505787 0.0036647153 -380.48896 0 1695000 -380.48896 -380.48896 7.0919054e-08 -2.6834237e-06 -4.0338941e-07 3.2995703e-06 -380.48896 0 1695100 -380.48896 -380.48896 7.0309591e-09 7.93877e-09 2.6820956e-08 -1.3666848e-08 -380.48896 0 1695200 -380.48896 -380.48896 3.3223033e-09 7.0498922e-09 -3.6376321e-10 3.2807809e-09 -380.48896 0 1695236 -380.48896 -380.48896 -8.8371965e-09 4.6296699e-09 -1.5005269e-08 -1.6135991e-08 -380.48896 0 Loop time of 1.23464 on 1 procs for 685 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.488011606 -380.48896214 -380.48896214 Force two-norm initial, final = 0.656695 2.04367e-11 Force max component initial, final = 0.432435 1.40898e-11 Final line search alpha, max atom move = 1 1.40898e-11 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0754 | 1.0754 | 1.0754 | 0.0 | 87.10 Neigh | 0.047121 | 0.047121 | 0.047121 | 0.0 | 3.82 Comm | 0.028996 | 0.028996 | 0.028996 | 0.0 | 2.35 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.06 Other | | 0.08222 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36022 ave 36022 max 36022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36022 Ave neighs/atom = 310.534 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 : 1695236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695236 -380.43364 -380.43364 23.891462 -499.88006 201.2791 370.27535 -380.43364 0 1695300 -380.43423 -380.43423 3.8569687 14.768991 1.9188797 -5.1169641 -380.43423 0 1695400 -380.43425 -380.43425 1.6940283 2.6402222 1.3993326 1.04253 -380.43425 0 1695500 -380.43425 -380.43425 0.91171631 0.59225478 0.95796076 1.1849334 -380.43425 0 1695600 -380.43425 -380.43425 0.12133416 0.25896082 0.35059197 -0.24555029 -380.43425 0 1695700 -380.43425 -380.43425 0.006553372 0.0056573338 0.011972409 0.0020303733 -380.43425 0 1695800 -380.43425 -380.43425 1.6897301e-05 -0.00010436482 -0.00012024258 0.0002752993 -380.43425 0 1695900 -380.43425 -380.43425 1.3959789e-05 2.1082358e-05 5.8429202e-06 1.4954088e-05 -380.43425 0 1696000 -380.43425 -380.43425 -6.0409547e-07 -1.1030566e-06 -1.7315918e-07 -5.3607066e-07 -380.43425 0 1696047 -380.43425 -380.43425 6.6602301e-09 7.8452908e-09 4.7999083e-09 7.3354912e-09 -380.43425 0 Loop time of 1.49131 on 1 procs for 811 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.433635102 -380.434254679 -380.434254679 Force two-norm initial, final = 0.574699 1.29025e-11 Force max component initial, final = 0.436613 6.85493e-12 Final line search alpha, max atom move = 1 6.85493e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3131 | 1.3131 | 1.3131 | 0.0 | 88.05 Neigh | 0.041394 | 0.041394 | 0.041394 | 0.0 | 2.78 Comm | 0.034562 | 0.034562 | 0.034562 | 0.0 | 2.32 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 0.06 Other | | 0.1012 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5963 ave 5963 max 5963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 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 : 1696047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696047 -380.39809 -380.39809 10.568069 -315.23369 99.963331 246.97457 -380.39809 0 1696100 -380.39834 -380.39834 -1.6301425 7.1343546 -6.7616593 -5.2631229 -380.39834 0 1696200 -380.39835 -380.39835 -3.0487628 -3.5368679 -2.8639722 -2.7454483 -380.39835 0 1696300 -380.39835 -380.39835 -0.066175838 0.09185716 -0.24147675 -0.048907921 -380.39835 0 1696400 -380.39835 -380.39835 0.051085251 -0.020653804 0.68844655 -0.514537 -380.39835 0 1696500 -380.39835 -380.39835 -0.00045616774 0.026316486 0.0013937364 -0.029078725 -380.39835 0 1696600 -380.39835 -380.39835 -0.00034095267 -0.0011679911 -0.00090874202 0.0010538752 -380.39835 0 1696700 -380.39835 -380.39835 -8.6842729e-05 0.00020362709 0.000279612 -0.00074376727 -380.39835 0 1696800 -380.39835 -380.39835 2.2524814e-06 2.6476084e-06 2.3256507e-06 1.784185e-06 -380.39835 0 1696898 -380.39835 -380.39835 -3.2311725e-09 -3.0531725e-09 -3.706984e-09 -2.9333608e-09 -380.39835 0 Loop time of 1.46415 on 1 procs for 851 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.398088047 -380.398353576 -380.398353576 Force two-norm initial, final = 0.362706 7.08029e-12 Force max component initial, final = 0.275351 3.23791e-12 Final line search alpha, max atom move = 1 3.23791e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3126 | 1.3126 | 1.3126 | 0.0 | 89.65 Neigh | 0.019569 | 0.019569 | 0.019569 | 0.0 | 1.34 Comm | 0.032829 | 0.032829 | 0.032829 | 0.0 | 2.24 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.01 Modify | 0.00086832 | 0.00086832 | 0.00086832 | 0.0 | 0.06 Other | | 0.09812 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 1696898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696898 -380.38793 -380.38793 -4.2257207 -78.096486 -11.328025 76.747349 -380.38793 0 1696900 -380.38793 -380.38793 -15.28518 -13.821207 -15.596186 -16.438146 -380.38793 0 1697000 -380.38797 -380.38797 2.9415999 6.0920166 4.7121917 -1.9794085 -380.38797 0 1697100 -380.38797 -380.38797 0.082538923 -0.91048249 -0.2289563 1.3870556 -380.38797 0 1697200 -380.38797 -380.38797 0.90488586 1.2389822 1.0601346 0.41554074 -380.38797 0 1697300 -380.38797 -380.38797 -0.024887236 0.10515639 -0.13986886 -0.039949244 -380.38797 0 1697400 -380.38797 -380.38797 -0.035387574 0.014616946 -0.0082573787 -0.11252229 -380.38797 0 1697500 -380.38797 -380.38797 -0.022556753 -0.026133753 -0.0026517523 -0.038884755 -380.38797 0 1697600 -380.38797 -380.38797 -0.014483744 -0.0079756806 -0.012351421 -0.02312413 -380.38797 0 1697700 -380.38797 -380.38797 0.00010183998 0.00076897104 0.00044936443 -0.00091281553 -380.38797 0 1697773 -380.38797 -380.38797 -3.4991904e-06 -2.5159465e-06 -2.2085613e-05 1.4103988e-05 -380.38797 0 Loop time of 1.50002 on 1 procs for 875 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.387929893 -380.3879697 -380.3879697 Force two-norm initial, final = 0.0972391 4.01153e-08 Force max component initial, final = 0.0682183 1.92923e-08 Final line search alpha, max atom move = 1 1.92923e-08 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3595 | 1.3595 | 1.3595 | 0.0 | 90.63 Neigh | 0.0058117 | 0.0058117 | 0.0058117 | 0.0 | 0.39 Comm | 0.032804 | 0.032804 | 0.032804 | 0.0 | 2.19 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.000911 | 0.000911 | 0.000911 | 0.0 | 0.06 Other | | 0.1008 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1697773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697773 -380.4041 -380.4041 -35.045495 155.8686 -126.79301 -134.21207 -380.4041 0 1697800 -380.40423 -380.40423 29.142267 41.998571 16.585795 28.842435 -380.40423 0 1697900 -380.40424 -380.40424 1.5076302 1.2574521 3.1597443 0.10569421 -380.40424 0 1698000 -380.40424 -380.40424 0.071324716 0.067544525 0.058334822 0.088094801 -380.40424 0 1698100 -380.40424 -380.40424 0.003406803 -0.0010636859 0.012087369 -0.00080327436 -380.40424 0 1698200 -380.40424 -380.40424 1.2087639e-05 -0.00025460987 0.00025507655 3.5796237e-05 -380.40424 0 1698229 -380.40424 -380.40424 -3.299789e-06 1.2603653e-05 -1.0265853e-05 -1.2237167e-05 -380.40424 0 Loop time of 0.801218 on 1 procs for 456 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.404095547 -380.404243174 -380.404243174 Force two-norm initial, final = 0.214022 2.38371e-08 Force max component initial, final = 0.136154 1.10079e-08 Final line search alpha, max atom move = 1 1.10079e-08 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7134 | 0.7134 | 0.7134 | 0.0 | 89.04 Neigh | 0.016191 | 0.016191 | 0.016191 | 0.0 | 2.02 Comm | 0.017914 | 0.017914 | 0.017914 | 0.0 | 2.24 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00048351 | 0.00048351 | 0.00048351 | 0.0 | 0.06 Other | | 0.05311 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1698229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698229 -380.44218 -380.44218 -85.173023 340.3918 -238.77994 -357.13093 -380.44218 0 1698300 -380.44276 -380.44276 -0.47861405 -4.2460023 -5.8304568 8.640617 -380.44276 0 1698400 -380.44277 -380.44277 -1.6735793 -3.3305743 0.10046328 -1.7906268 -380.44277 0 1698500 -380.44277 -380.44277 0.11585983 0.76590021 0.27791788 -0.69623859 -380.44277 0 1698600 -380.44277 -380.44277 0.16913666 0.16474173 0.15872508 0.18394319 -380.44277 0 1698700 -380.44277 -380.44277 -0.012658121 -0.044191919 -0.0038685974 0.010086154 -380.44277 0 1698800 -380.44277 -380.44277 -0.0011465954 -0.00018072363 -0.00035476938 -0.0029042933 -380.44277 0 1698900 -380.44277 -380.44277 -0.00032048599 -0.0010860965 -0.00044972385 0.00057436243 -380.44277 0 1699000 -380.44277 -380.44277 -0.00017413684 -0.00016496354 -0.00018460298 -0.00017284399 -380.44277 0 1699100 -380.44277 -380.44277 4.1882192e-08 5.2506117e-08 1.7447951e-08 5.5692509e-08 -380.44277 0 1699157 -380.44277 -380.44277 -2.0873946e-09 -7.6356627e-09 7.0132804e-09 -5.6398013e-09 -380.44277 0 Loop time of 1.61719 on 1 procs for 928 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.442181837 -380.442773159 -380.442773159 Force two-norm initial, final = 0.483562 1.08151e-11 Force max component initial, final = 0.311946 6.66741e-12 Final line search alpha, max atom move = 1 6.66741e-12 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4231 | 1.4231 | 1.4231 | 0.0 | 88.00 Neigh | 0.050543 | 0.050543 | 0.050543 | 0.0 | 3.13 Comm | 0.037342 | 0.037342 | 0.037342 | 0.0 | 2.31 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.0010262 | 0.0010262 | 0.0010262 | 0.0 | 0.06 Other | | 0.1049 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1699157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699157 -380.49481 -380.49481 -189.76344 345.95893 -351.38612 -563.86311 -380.49481 0 1699200 -380.4959 -380.4959 -0.99891287 -10.584061 5.9506345 1.6366881 -380.4959 0 1699300 -380.49599 -380.49599 -6.0297285 -5.0006365 -4.4727605 -8.6157883 -380.49599 0 1699400 -380.49599 -380.49599 0.91723724 -0.54244696 -0.013166004 3.3073247 -380.49599 0 1699500 -380.49599 -380.49599 -0.28953233 0.64980052 0.25443526 -1.7728328 -380.49599 0 1699600 -380.49599 -380.49599 0.40395046 0.8483076 0.0050099009 0.35853389 -380.49599 0 1699645 -380.49599 -380.49599 -0.016670728 0.032051194 -0.073391163 -0.0086722154 -380.49599 0 Loop time of 0.889292 on 1 procs for 488 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.494808393 -380.495988522 -380.495988522 Force two-norm initial, final = 0.661655 7.31612e-05 Force max component initial, final = 0.492477 6.4099e-05 Final line search alpha, max atom move = 1 6.4099e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75899 | 0.75899 | 0.75899 | 0.0 | 85.35 Neigh | 0.052181 | 0.052181 | 0.052181 | 0.0 | 5.87 Comm | 0.021495 | 0.021495 | 0.021495 | 0.0 | 2.42 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.06 Other | | 0.056 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 1699645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699645 -380.55603 -380.55603 -380.57829 62.311556 -478.65836 -725.38806 -380.55603 0 1699700 -380.55763 -380.55763 -14.458372 56.503123 -2.2264357 -97.651803 -380.55763 0 1699800 -380.5577 -380.5577 0.17342529 0.41429774 0.3270511 -0.22107296 -380.5577 0 1699900 -380.5577 -380.5577 -0.060858329 -0.26759821 1.5841147 -1.4990915 -380.5577 0 1700000 -380.5577 -380.5577 -0.14926684 -0.06894826 -0.1269001 -0.25195215 -380.5577 0 1700100 -380.5577 -380.5577 -0.018636213 -0.033952762 -0.0056678538 -0.016288024 -380.5577 0 1700164 -380.5577 -380.5577 -0.018689642 0.0069089212 -0.024502381 -0.038475465 -380.5577 0 Loop time of 0.966376 on 1 procs for 519 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.556028818 -380.557699431 -380.557699431 Force two-norm initial, final = 0.771318 4.04542e-05 Force max component initial, final = 0.633452 3.35995e-05 Final line search alpha, max atom move = 1 3.35995e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82899 | 0.82899 | 0.82899 | 0.0 | 85.78 Neigh | 0.052448 | 0.052448 | 0.052448 | 0.0 | 5.43 Comm | 0.022794 | 0.022794 | 0.022794 | 0.0 | 2.36 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.06 Other | | 0.06146 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 Neighbor list builds = 74 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1700164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700164 -380.61995 -380.61995 -454.15374 -99.526562 -580.69092 -682.24374 -380.61995 0 1700200 -380.6211 -380.6211 -8.9550979 -15.994624 -3.3534705 -7.517199 -380.6211 0 1700300 -380.6212 -380.6212 -5.8597821 -6.6537864 -7.4946229 -3.4309372 -380.6212 0 1700400 -380.6212 -380.6212 1.2507247 -0.84639007 0.7881591 3.8104051 -380.6212 0 1700500 -380.6212 -380.6212 -1.4240429 -1.5416077 -0.93174224 -1.7987786 -380.6212 0 1700600 -380.6212 -380.6212 -0.14772011 -0.20738483 -0.14535336 -0.090422129 -380.6212 0 1700700 -380.6212 -380.6212 -0.55160919 -0.54384689 -0.51218051 -0.59880017 -380.6212 0 1700800 -380.6212 -380.6212 -0.021206823 0.0041445954 -0.12966866 0.061903596 -380.6212 0 1700900 -380.6212 -380.6212 0.0043184324 0.085970855 -0.12113823 0.048122667 -380.6212 0 1701000 -380.6212 -380.6212 -6.0173668e-06 -0.00027606702 0.00031801347 -5.9998546e-05 -380.6212 0 1701100 -380.6212 -380.6212 -0.00049985605 -0.0011200435 -0.0010701636 0.00069063888 -380.6212 0 1701200 -380.6212 -380.6212 -1.7124708e-05 -8.5046976e-05 -6.1666123e-05 9.5338976e-05 -380.6212 0 1701300 -380.6212 -380.6212 8.6062063e-09 1.2242466e-08 1.4617436e-09 1.2114409e-08 -380.6212 0 1701328 -380.6212 -380.6212 7.6795545e-09 4.2613692e-09 8.2111756e-09 1.0566119e-08 -380.6212 0 Loop time of 2.10165 on 1 procs for 1164 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.619946482 -380.621201245 -380.621201245 Force two-norm initial, final = 0.79505 2.00302e-11 Force max component initial, final = 0.595614 9.22361e-12 Final line search alpha, max atom move = 1 9.22361e-12 Iterations, force evaluations = 1164 2328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8617 | 1.8617 | 1.8617 | 0.0 | 88.58 Neigh | 0.054234 | 0.054234 | 0.054234 | 0.0 | 2.58 Comm | 0.047231 | 0.047231 | 0.047231 | 0.0 | 2.25 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.01 Modify | 0.0013273 | 0.0013273 | 0.0013273 | 0.0 | 0.06 Other | | 0.1369 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1701328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701328 -380.67347 -380.67347 -342.38959 49.118162 -613.5101 -462.77682 -380.67347 0 1701400 -380.67398 -380.67398 -3.7842999 0.73574454 11.223407 -23.312051 -380.67398 0 1701500 -380.67399 -380.67399 1.5073571 1.8244282 1.7584686 0.93917445 -380.67399 0 1701600 -380.67399 -380.67399 0.28292639 -0.86062589 -0.34588002 2.0552851 -380.67399 0 1701700 -380.674 -380.674 0.57237342 0.66589991 0.72696528 0.32425508 -380.674 0 1701800 -380.674 -380.674 0.00093585395 0.0033644804 -0.0032951824 0.0027382639 -380.674 0 1701864 -380.674 -380.674 -0.00831484 -0.012281655 -0.007324227 -0.0053386379 -380.674 0 Loop time of 0.996385 on 1 procs for 536 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.673466143 -380.673995042 -380.673995042 Force two-norm initial, final = 0.675336 1.62206e-05 Force max component initial, final = 0.535452 1.07146e-05 Final line search alpha, max atom move = 1 1.07146e-05 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85722 | 0.85722 | 0.85722 | 0.0 | 86.03 Neigh | 0.051226 | 0.051226 | 0.051226 | 0.0 | 5.14 Comm | 0.023491 | 0.023491 | 0.023491 | 0.0 | 2.36 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.06 Other | | 0.06373 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 1701864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701864 -380.70479 -380.70479 -178.63441 286.56194 -585.37077 -237.09439 -380.70479 0 1701900 -380.70503 -380.70503 -2.4124736 -9.1049359 3.5377337 -1.6702185 -380.70503 0 1702000 -380.70504 -380.70504 0.11323551 1.1203305 -0.21564093 -0.56498303 -380.70504 0 1702100 -380.70504 -380.70504 -0.052975821 0.037034189 -0.092376365 -0.10358529 -380.70504 0 1702200 -380.70504 -380.70504 -0.0047988307 0.0062817112 0.0024791013 -0.023157305 -380.70504 0 1702300 -380.70504 -380.70504 4.3714494e-06 1.8333386e-05 -1.3884504e-05 8.6654663e-06 -380.70504 0 1702379 -380.70504 -380.70504 -1.1644592e-06 -9.8609846e-07 -1.1773977e-06 -1.3298814e-06 -380.70504 0 Loop time of 0.899456 on 1 procs for 515 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.70478757 -380.705037652 -380.705037652 Force two-norm initial, final = 0.605994 2.0297e-09 Force max component initial, final = 0.510785 1.16037e-09 Final line search alpha, max atom move = 1 1.16037e-09 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81009 | 0.81009 | 0.81009 | 0.0 | 90.06 Neigh | 0.009928 | 0.009928 | 0.009928 | 0.0 | 1.10 Comm | 0.019787 | 0.019787 | 0.019787 | 0.0 | 2.20 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.07 Other | | 0.05888 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 1702379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702379 -380.70826 -380.70826 -1.5348382 523.45757 -512.93518 -15.126903 -380.70826 0 1702400 -380.70846 -380.70846 0.93793398 -0.33167415 -0.52862808 3.6741042 -380.70846 0 1702500 -380.70846 -380.70846 -0.26667079 -0.60716077 0.25232307 -0.44517467 -380.70846 0 1702600 -380.70846 -380.70846 0.00025732384 0.00031178582 -0.0018443118 0.0023044975 -380.70846 0 1702653 -380.70846 -380.70846 0.00035919445 -0.0013553084 -0.0004185928 0.0028514845 -380.70846 0 Loop time of 0.483409 on 1 procs for 274 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.708256381 -380.708461405 -380.708461405 Force two-norm initial, final = 0.639705 2.78773e-06 Force max component initial, final = 0.456709 2.4879e-06 Final line search alpha, max atom move = 1 2.4879e-06 Iterations, force evaluations = 274 548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43273 | 0.43273 | 0.43273 | 0.0 | 89.52 Neigh | 0.0080752 | 0.0080752 | 0.0080752 | 0.0 | 1.67 Comm | 0.010651 | 0.010651 | 0.010651 | 0.0 | 2.20 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.06 Other | | 0.03159 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 1702653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702653 -380.68165 -380.68165 156.08048 685.91194 -419.0369 201.3664 -380.68165 0 1702700 -380.68195 -380.68195 -2.103549 -4.5341799 -7.8269041 6.050437 -380.68195 0 1702800 -380.68195 -380.68195 -3.0543325 -2.3612272 -4.9734237 -1.8283467 -380.68195 0 1702900 -380.68195 -380.68195 -0.053355011 1.3699328 0.43728348 -1.9672813 -380.68195 0 1703000 -380.68195 -380.68195 -0.23665237 -0.36694865 -0.57351525 0.23050679 -380.68195 0 1703100 -380.68195 -380.68195 0.042316127 0.055309052 0.024714195 0.046925134 -380.68195 0 1703148 -380.68195 -380.68195 0.021790826 0.031195397 0.015961957 0.018215122 -380.68195 0 Loop time of 0.876462 on 1 procs for 495 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.681654076 -380.681954884 -380.681954884 Force two-norm initial, final = 0.723485 3.57709e-05 Force max component initial, final = 0.598448 2.72079e-05 Final line search alpha, max atom move = 1 2.72079e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78063 | 0.78063 | 0.78063 | 0.0 | 89.07 Neigh | 0.018989 | 0.018989 | 0.018989 | 0.0 | 2.17 Comm | 0.019485 | 0.019485 | 0.019485 | 0.0 | 2.22 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.06 Other | | 0.05672 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 1703148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703148 -380.62445 -380.62445 254.70637 706.01451 -326.26033 384.36493 -380.62445 0 1703200 -380.62493 -380.62493 -20.492264 -26.128868 -10.487505 -24.86042 -380.62493 0 1703300 -380.62494 -380.62494 -0.26504079 -0.50407729 -0.23600285 -0.055042233 -380.62494 0 1703400 -380.62494 -380.62494 0.043978617 0.062048279 0.032797054 0.037090519 -380.62494 0 Loop time of 0.449775 on 1 procs for 252 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 = -380.624450191 -380.624937591 -380.624937591 Force two-norm initial, final = 0.758712 8.03954e-05 Force max component initial, final = 0.616048 5.41273e-05 Final line search alpha, max atom move = 1 5.41273e-05 Iterations, force evaluations = 252 504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38165 | 0.38165 | 0.38165 | 0.0 | 84.85 Neigh | 0.02981 | 0.02981 | 0.02981 | 0.0 | 6.63 Comm | 0.01077 | 0.01077 | 0.01077 | 0.0 | 2.39 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.06 Other | | 0.02725 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 1703400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703400 -380.53728 -380.53728 280.80215 583.8958 -251.01744 509.52808 -380.53728 0 1703500 -380.538 -380.538 4.4979909 10.833512 10.735756 -8.0752945 -380.538 0 1703600 -380.53801 -380.53801 0.53994695 -0.0024354336 0.63522883 0.98704745 -380.53801 0 1703700 -380.53801 -380.53801 -0.70643706 -0.22675273 -1.0708034 -0.821755 -380.53801 0 1703800 -380.53801 -380.53801 0.09053534 0.027983799 0.24799239 -0.0043701737 -380.53801 0 1703900 -380.53801 -380.53801 0.00035956943 -0.0019943056 0.00081931323 0.0022537007 -380.53801 0 1703962 -380.53801 -380.53801 0.00021581779 0.00059611018 0.00016833158 -0.00011698838 -380.53801 0 Loop time of 1.05396 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 = -380.537280448 -380.538013327 -380.538013327 Force two-norm initial, final = 0.714903 5.56995e-07 Force max component initial, final = 0.509576 5.20169e-07 Final line search alpha, max atom move = 1 5.20169e-07 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87457 | 0.87457 | 0.87457 | 0.0 | 82.98 Neigh | 0.088866 | 0.088866 | 0.088866 | 0.0 | 8.43 Comm | 0.025908 | 0.025908 | 0.025908 | 0.0 | 2.46 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.05 Other | | 0.06394 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 Neighbor list builds = 120 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1703962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703962 -380.42227 -380.42227 238.24307 342.06064 -211.33765 584.00623 -380.42227 0 1704000 -380.42331 -380.42331 -10.612647 -3.9389443 -4.5362755 -23.362721 -380.42331 0 1704100 -380.42336 -380.42336 0.42301091 -2.4023352 1.218759 2.4526089 -380.42336 0 1704200 -380.42336 -380.42336 -0.049298755 -0.14395673 -0.0091194795 0.005179947 -380.42336 0 1704300 -380.42336 -380.42336 0.020843723 -0.0571436 0.14230206 -0.022627295 -380.42336 0 1704400 -380.42336 -380.42336 -0.066078435 -0.1158099 0.040207798 -0.1226332 -380.42336 0 1704500 -380.42336 -380.42336 -0.00042586328 0.00013634592 -0.0023139524 0.00090001667 -380.42336 0 1704600 -380.42336 -380.42336 -3.6067575e-06 -1.9912096e-05 1.4399411e-06 7.6518824e-06 -380.42336 0 1704700 -380.42336 -380.42336 3.6682305e-07 -9.0439774e-07 1.3091786e-06 6.956883e-07 -380.42336 0 1704800 -380.42336 -380.42336 -1.3497863e-08 -9.3727362e-09 -1.7507802e-08 -1.361305e-08 -380.42336 0 1704856 -380.42336 -380.42336 1.4162289e-09 2.8125131e-09 -5.8452692e-10 2.0207006e-09 -380.42336 0 Loop time of 1.6191 on 1 procs for 894 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.422271557 -380.423361978 -380.423361978 Force two-norm initial, final = 0.627066 3.84467e-12 Force max component initial, final = 0.50977 2.45506e-12 Final line search alpha, max atom move = 1 2.45506e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4324 | 1.4324 | 1.4324 | 0.0 | 88.47 Neigh | 0.043836 | 0.043836 | 0.043836 | 0.0 | 2.71 Comm | 0.036233 | 0.036233 | 0.036233 | 0.0 | 2.24 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.01 Modify | 0.0009408 | 0.0009408 | 0.0009408 | 0.0 | 0.06 Other | | 0.1055 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 1704856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704856 -380.28272 -380.28272 138.43466 -3.8188526 -205.88126 625.00409 -380.28272 0 1704900 -380.28426 -380.28426 -11.412539 -16.422909 -8.2849866 -9.5297225 -380.28426 0 1705000 -380.28434 -380.28434 0.25230064 -0.81360873 1.0856755 0.48483513 -380.28434 0 1705100 -380.28434 -380.28434 0.40241917 -0.17265495 -1.5055902 2.8855027 -380.28434 0 1705200 -380.28434 -380.28434 0.036573587 -0.25889421 0.24138409 0.12723088 -380.28434 0 1705300 -380.28434 -380.28434 0.041430409 0.036214593 0.037550517 0.050526118 -380.28434 0 1705400 -380.28434 -380.28434 -0.0073905011 0.001031312 -0.012159997 -0.011042819 -380.28434 0 1705500 -380.28434 -380.28434 0.0001814641 4.2454252e-05 0.00033295016 0.00016898789 -380.28434 0 1705600 -380.28434 -380.28434 1.2377825e-06 -2.4334254e-05 -3.3693423e-05 6.1741025e-05 -380.28434 0 1705696 -380.28434 -380.28434 -1.4597622e-08 -1.4530021e-08 -1.2006404e-08 -1.725644e-08 -380.28434 0 Loop time of 1.51447 on 1 procs for 840 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.282722319 -380.284340888 -380.284340888 Force two-norm initial, final = 0.588224 2.54645e-11 Force max component initial, final = 0.545655 1.50625e-11 Final line search alpha, max atom move = 1 1.50625e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3237 | 1.3237 | 1.3237 | 0.0 | 87.40 Neigh | 0.058663 | 0.058663 | 0.058663 | 0.0 | 3.87 Comm | 0.034448 | 0.034448 | 0.034448 | 0.0 | 2.27 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00090265 | 0.00090265 | 0.00090265 | 0.0 | 0.06 Other | | 0.09657 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5915 ave 5915 max 5915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 Neighbor list builds = 81 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 : 1705696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705696 -380.12374 -380.12374 57.59526 -309.49272 -184.33192 666.61041 -380.12374 0 1705700 -380.12528 -380.12528 485.2344 767.79151 308.76315 379.14855 -380.12528 0 1705800 -380.12631 -380.12631 9.0501471 6.2799965 14.556172 6.3142733 -380.12631 0 1705900 -380.12632 -380.12632 -0.48362552 -0.41970093 1.7915592 -2.8227348 -380.12632 0 1706000 -380.12632 -380.12632 1.0075002 1.6092468 0.58304051 0.83021333 -380.12632 0 1706100 -380.12632 -380.12632 -0.24584581 0.070631883 -0.2208039 -0.58736542 -380.12632 0 1706200 -380.12632 -380.12632 -0.11121663 0.042946043 -0.1876076 -0.18898833 -380.12632 0 1706300 -380.12632 -380.12632 -0.0054093114 -0.0048020881 -0.0078033755 -0.0036224707 -380.12632 0 1706400 -380.12632 -380.12632 -0.00087002781 -0.021880648 0.028220553 -0.0089499885 -380.12632 0 1706500 -380.12632 -380.12632 -8.5821767e-05 -7.0474307e-05 -0.00010739808 -7.9592909e-05 -380.12632 0 1706533 -380.12632 -380.12632 2.1404876e-06 2.9764062e-06 4.3983129e-06 -9.5325646e-07 -380.12632 0 Loop time of 1.51771 on 1 procs for 837 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.123738743 -380.126319542 -380.126319542 Force two-norm initial, final = 0.680245 7.43884e-09 Force max component initial, final = 0.582064 3.84114e-09 Final line search alpha, max atom move = 1 3.84114e-09 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3326 | 1.3326 | 1.3326 | 0.0 | 87.80 Neigh | 0.050279 | 0.050279 | 0.050279 | 0.0 | 3.31 Comm | 0.034738 | 0.034738 | 0.034738 | 0.0 | 2.29 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.02 Modify | 0.00087786 | 0.00087786 | 0.00087786 | 0.0 | 0.06 Other | | 0.09902 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1706533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706533 -379.95355 -379.95355 41.584131 -455.77965 -122.80467 703.33672 -379.95355 0 1706600 -379.95726 -379.95726 30.445592 27.609107 -9.6550467 73.382717 -379.95726 0 1706700 -379.95743 -379.95743 7.0676862 1.6074206 -4.6950548 24.290693 -379.95743 0 1706800 -379.95744 -379.95744 3.4882681 3.8150654 1.4630506 5.1866885 -379.95744 0 1706900 -379.95744 -379.95744 -0.76070954 -1.1999242 -2.4911 1.4088955 -379.95744 0 1707000 -379.95744 -379.95744 0.17603731 0.077145005 0.24685699 0.20410995 -379.95744 0 1707100 -379.95744 -379.95744 0.0034217472 0.0040752526 0.0021826018 0.004007387 -379.95744 0 1707200 -379.95744 -379.95744 -1.0035496e-05 2.9018493e-05 3.8611782e-06 -6.298616e-05 -379.95744 0 1707300 -379.95744 -379.95744 4.9592374e-07 5.1883131e-07 4.8082535e-07 4.8811457e-07 -379.95744 0 1707310 -379.95744 -379.95744 3.991677e-07 3.6252155e-07 4.0146941e-07 4.3351213e-07 -379.95744 0 Loop time of 1.4979 on 1 procs for 777 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.953553207 -379.957439213 -379.957439213 Force two-norm initial, final = 0.76407 6.06123e-10 Force max component initial, final = 0.614222 3.78465e-10 Final line search alpha, max atom move = 1 3.78465e-10 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2157 | 1.2157 | 1.2157 | 0.0 | 81.16 Neigh | 0.15388 | 0.15388 | 0.15388 | 0.0 | 10.27 Comm | 0.03888 | 0.03888 | 0.03888 | 0.0 | 2.60 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.05 Other | | 0.0885 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 Neighbor list builds = 212 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1707310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707310 -379.78298 -379.78298 83.864806 -420.15738 -38.991016 710.74281 -379.78298 0 1707400 -379.78788 -379.78788 -24.339194 64.54991 -61.101688 -76.465804 -379.78788 0 1707500 -379.78797 -379.78797 -1.1512891 1.3506236 -14.7229 9.9184092 -379.78797 0 1707600 -379.78798 -379.78798 2.1901223 0.90714682 -0.67520456 6.3384246 -379.78798 0 1707700 -379.78798 -379.78798 -0.068979735 -0.18593753 -0.13648369 0.11548201 -379.78798 0 1707800 -379.78798 -379.78798 -0.018334647 0.0059565282 -0.040575881 -0.020384587 -379.78798 0 1707900 -379.78798 -379.78798 -0.0030378176 -0.0042973999 -0.0023525769 -0.0024634759 -379.78798 0 1708000 -379.78798 -379.78798 -6.7162687e-05 -0.00014579877 1.2066196e-05 -6.7755487e-05 -379.78798 0 1708100 -379.78798 -379.78798 -1.7446911e-07 -1.0437774e-06 3.2615138e-06 -2.7411437e-06 -379.78798 0 1708200 -379.78798 -379.78798 -3.750346e-09 1.0069375e-08 -1.4779885e-08 -6.5405282e-09 -379.78798 0 1708208 -379.78798 -379.78798 -3.8695515e-09 3.793549e-10 -5.3372001e-10 -1.145429e-08 -379.78798 0 Loop time of 1.63251 on 1 procs for 898 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.782975967 -379.787976849 -379.787976849 Force two-norm initial, final = 0.753211 2.42452e-11 Force max component initial, final = 0.620823 1.00028e-11 Final line search alpha, max atom move = 1 1.00028e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4241 | 1.4241 | 1.4241 | 0.0 | 87.24 Neigh | 0.064853 | 0.064853 | 0.064853 | 0.0 | 3.97 Comm | 0.037519 | 0.037519 | 0.037519 | 0.0 | 2.30 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.00091362 | 0.00091362 | 0.00091362 | 0.0 | 0.06 Other | | 0.1049 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 92 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1708208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708208 -379.62225 -379.62225 123.20968 -313.62066 -0.090797989 683.3405 -379.62225 0 1708300 -379.62752 -379.62752 -97.573515 -96.200348 -93.587214 -102.93298 -379.62752 0 1708400 -379.62765 -379.62765 -1.1490318 0.86759984 0.75295631 -5.0676516 -379.62765 0 1708500 -379.62765 -379.62765 4.6705572 4.862619 4.3975347 4.751518 -379.62765 0 1708600 -379.62766 -379.62766 -1.8767596 -2.3398793 -1.7094241 -1.5809755 -379.62766 0 1708700 -379.62766 -379.62766 0.015713271 0.00039494473 0.056748869 -0.010004001 -379.62766 0 1708800 -379.62766 -379.62766 0.00039869766 0.0024839679 -0.00065635729 -0.00063151762 -379.62766 0 1708900 -379.62766 -379.62766 -4.6729064e-05 -4.3567588e-05 -0.0001774684 8.0848799e-05 -379.62766 0 1708929 -379.62766 -379.62766 -2.5225672e-07 -3.8909086e-05 3.85707e-05 -4.1838322e-07 -379.62766 0 Loop time of 1.37203 on 1 procs for 721 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.622254569 -379.627655559 -379.627655559 Force two-norm initial, final = 0.692691 4.95185e-08 Force max component initial, final = 0.597084 3.40224e-08 Final line search alpha, max atom move = 1 3.40224e-08 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1847 | 1.1847 | 1.1847 | 0.0 | 86.34 Neigh | 0.06603 | 0.06603 | 0.06603 | 0.0 | 4.81 Comm | 0.032238 | 0.032238 | 0.032238 | 0.0 | 2.35 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.05 Other | | 0.08817 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 1708929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708929 -379.4788 -379.4788 144.55092 -207.55756 -8.4899797 649.70031 -379.4788 0 1709000 -379.48373 -379.48373 -1.2759988 24.116711 21.782874 -49.727582 -379.48373 0 1709100 -379.48399 -379.48399 -15.628515 -7.892796 -12.325393 -26.667355 -379.48399 0 1709200 -379.484 -379.484 1.2060355 1.984132 0.88426555 0.7497088 -379.484 0 1709300 -379.484 -379.484 -0.92298562 -1.5882095 -3.2021013 2.0213539 -379.484 0 1709400 -379.484 -379.484 -0.090439633 -0.074661173 -0.099978133 -0.096679591 -379.484 0 1709500 -379.484 -379.484 -0.039663397 -0.033684127 -0.03241345 -0.052892614 -379.484 0 1709600 -379.484 -379.484 -0.065967423 -0.042080221 -0.028289741 -0.12753231 -379.484 0 1709700 -379.484 -379.484 0.000494128 -0.00082006027 -0.0014026768 0.0037051211 -379.484 0 1709800 -379.484 -379.484 -5.0528245e-06 -1.7914055e-05 6.3437174e-06 -3.5881361e-06 -379.484 0 1709900 -379.484 -379.484 -9.452004e-11 -8.2842295e-09 4.126684e-09 3.8739854e-09 -379.484 0 1709980 -379.484 -379.484 5.9727144e-09 1.0937933e-08 5.7773651e-09 1.2028452e-09 -379.484 0 Loop time of 1.92698 on 1 procs for 1051 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 = -379.478800043 -379.483998153 -379.483998153 Force two-norm initial, final = 0.631309 1.1114e-11 Force max component initial, final = 0.567926 9.56783e-12 Final line search alpha, max atom move = 1 9.56783e-12 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6457 | 1.6457 | 1.6457 | 0.0 | 85.40 Neigh | 0.11389 | 0.11389 | 0.11389 | 0.0 | 5.91 Comm | 0.045563 | 0.045563 | 0.045563 | 0.0 | 2.36 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.0011292 | 0.0011292 | 0.0011292 | 0.0 | 0.06 Other | | 0.1205 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 Neighbor list builds = 158 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1709980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709980 -379.35802 -379.35802 151.66887 -136.94405 -41.621603 633.57226 -379.35802 0 1710000 -379.36204 -379.36204 -66.082727 47.649083 -63.112034 -182.78523 -379.36204 0 1710100 -379.36267 -379.36267 -18.435152 -17.409321 -43.473744 5.5776105 -379.36267 0 1710200 -379.36271 -379.36271 1.8989508 -1.0998773 6.044311 0.75241871 -379.36271 0 1710300 -379.36271 -379.36271 0.63233609 3.1399577 0.50519413 -1.7481435 -379.36271 0 1710400 -379.36271 -379.36271 0.0031850592 -0.74935153 1.673268 -0.91436125 -379.36271 0 1710500 -379.36271 -379.36271 -0.00094169155 -0.0014497579 0.0033798652 -0.004755182 -379.36271 0 1710600 -379.36271 -379.36271 0.0027781477 0.0031554073 0.0024663033 0.0027127325 -379.36271 0 1710700 -379.36271 -379.36271 -1.3217567e-06 -1.0673102e-05 4.8213426e-06 1.8864896e-06 -379.36271 0 1710800 -379.36271 -379.36271 -5.5797064e-08 2.1033984e-07 9.9665467e-08 -4.773965e-07 -379.36271 0 1710900 -379.36271 -379.36271 -1.0241371e-08 6.9774715e-09 -1.8727442e-08 -1.8974142e-08 -379.36271 0 1710995 -379.36271 -379.36271 -4.5999905e-09 -7.2009624e-09 -8.9589238e-09 2.3599148e-09 -379.36271 0 Loop time of 1.90824 on 1 procs for 1015 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.358018849 -379.362712012 -379.362712012 Force two-norm initial, final = 0.5968 1.07304e-11 Force max component initial, final = 0.554089 7.83845e-12 Final line search alpha, max atom move = 1 7.83845e-12 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6033 | 1.6033 | 1.6033 | 0.0 | 84.02 Neigh | 0.13892 | 0.13892 | 0.13892 | 0.0 | 7.28 Comm | 0.046585 | 0.046585 | 0.046585 | 0.0 | 2.44 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.01 Modify | 0.0011003 | 0.0011003 | 0.0011003 | 0.0 | 0.06 Other | | 0.1181 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 Neighbor list builds = 181 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1710995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710995 -379.26339 -379.26339 116.39484 -155.89189 -105.15941 610.23583 -379.26339 0 1711000 -379.2652 -379.2652 -290.59185 -94.843264 -159.64045 -617.29185 -379.2652 0 1711100 -379.26697 -379.26697 47.84888 60.490345 33.795938 49.260356 -379.26697 0 1711200 -379.26704 -379.26704 -8.071744 4.4234099 -13.435049 -15.203593 -379.26704 0 1711300 -379.26705 -379.26705 1.0956326 2.9388884 -0.08104165 0.42905094 -379.26705 0 1711400 -379.26705 -379.26705 -0.10149967 0.12074227 -0.33738852 -0.087852762 -379.26705 0 1711500 -379.26705 -379.26705 -0.011896083 -0.030221789 0.0021051402 -0.0075716013 -379.26705 0 1711600 -379.26705 -379.26705 -0.00051167624 -0.0017494473 0.00018996885 2.4449682e-05 -379.26705 0 1711700 -379.26705 -379.26705 1.278801e-07 -7.9635931e-06 -2.2158569e-06 1.056309e-05 -379.26705 0 1711800 -379.26705 -379.26705 1.0699084e-06 1.6472966e-06 5.5103514e-07 1.0113934e-06 -379.26705 0 1711900 -379.26705 -379.26705 -5.0071186e-08 -1.735206e-08 -7.8702789e-08 -5.4158708e-08 -379.26705 0 1711911 -379.26705 -379.26705 9.8023773e-09 5.2949456e-09 9.8031737e-09 1.4309012e-08 -379.26705 0 Loop time of 1.71866 on 1 procs for 916 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.263393152 -379.267053649 -379.267053649 Force two-norm initial, final = 0.577407 1.81236e-11 Force max component initial, final = 0.533949 1.25186e-11 Final line search alpha, max atom move = 1 1.25186e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.449 | 1.449 | 1.449 | 0.0 | 84.31 Neigh | 0.11856 | 0.11856 | 0.11856 | 0.0 | 6.90 Comm | 0.041792 | 0.041792 | 0.041792 | 0.0 | 2.43 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.01 Modify | 0.00098205 | 0.00098205 | 0.00098205 | 0.0 | 0.06 Other | | 0.1081 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35843 ave 35843 max 35843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35843 Ave neighs/atom = 308.991 Neighbor list builds = 165 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1711911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711911 -379.19382 -379.19382 -2.4885379 -352.80203 -168.0389 513.37532 -379.19382 0 1712000 -379.19572 -379.19572 -15.369208 -19.436301 -22.405447 -4.2658748 -379.19572 0 1712100 -379.19579 -379.19579 -2.8110125 -2.2302207 -3.619453 -2.5833639 -379.19579 0 1712200 -379.19579 -379.19579 -0.28785 0.088902464 -0.65027452 -0.30217794 -379.19579 0 1712300 -379.19579 -379.19579 -0.073721117 -0.087832774 -0.060958339 -0.072372239 -379.19579 0 1712400 -379.19579 -379.19579 -0.012776383 0.018858974 -0.046048233 -0.01113989 -379.19579 0 1712500 -379.19579 -379.19579 -0.0041123785 -0.0061360471 -0.0015173759 -0.0046837124 -379.19579 0 1712600 -379.19579 -379.19579 -7.3877746e-05 0.00010175503 -0.00016697417 -0.0001564141 -379.19579 0 1712700 -379.19579 -379.19579 -7.5820159e-09 -2.6472079e-08 9.8579951e-09 -6.131964e-09 -379.19579 0 1712800 -379.19579 -379.19579 7.6934468e-09 1.9203131e-08 2.171864e-08 -1.7841432e-08 -379.19579 0 1712847 -379.19579 -379.19579 1.0482263e-09 1.2364704e-09 -1.7607726e-09 3.6689811e-09 -379.19579 0 Loop time of 1.64528 on 1 procs for 936 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.193821002 -379.195793172 -379.195793172 Force two-norm initial, final = 0.572496 4.68767e-12 Force max component initial, final = 0.4494 3.21097e-12 Final line search alpha, max atom move = 1 3.21097e-12 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4309 | 1.4309 | 1.4309 | 0.0 | 86.97 Neigh | 0.069424 | 0.069424 | 0.069424 | 0.0 | 4.22 Comm | 0.038314 | 0.038314 | 0.038314 | 0.0 | 2.33 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.00095129 | 0.00095129 | 0.00095129 | 0.0 | 0.06 Other | | 0.1055 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35814 ave 35814 max 35814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35814 Ave neighs/atom = 308.741 Neighbor list builds = 98 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1712847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712847 -379.14408 -379.14408 -117.53514 -540.29217 -174.13685 361.82361 -379.14408 0 1712900 -379.14478 -379.14478 -2.7964207 13.814877 -5.4328846 -16.771255 -379.14478 0 1713000 -379.14482 -379.14482 -6.3271523 -11.31588 -13.734354 6.0687772 -379.14482 0 1713100 -379.14483 -379.14483 -0.071484111 0.042169164 -1.2852408 1.0286193 -379.14483 0 1713200 -379.14483 -379.14483 -0.53799267 0.013413767 -2.3880924 0.76070059 -379.14483 0 1713300 -379.14483 -379.14483 -0.20168261 -0.098339948 -0.22609255 -0.28061534 -379.14483 0 1713400 -379.14483 -379.14483 -0.027713623 -0.011943736 -0.028223931 -0.042973202 -379.14483 0 1713500 -379.14483 -379.14483 0.0026781746 -0.0021432868 8.0807084e-05 0.010097003 -379.14483 0 1713600 -379.14483 -379.14483 0.0001116565 0.0013049033 0.0017213427 -0.0026912765 -379.14483 0 1713700 -379.14483 -379.14483 9.9349691e-07 9.343136e-07 9.7833583e-07 1.0678413e-06 -379.14483 0 1713800 -379.14483 -379.14483 6.780257e-09 4.5914709e-08 -2.153317e-09 -2.3420621e-08 -379.14483 0 1713871 -379.14483 -379.14483 3.1723667e-10 3.7405126e-09 -2.4876744e-10 -2.5400351e-09 -379.14483 0 Loop time of 1.85328 on 1 procs for 1024 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.144082585 -379.144828744 -379.144828744 Force two-norm initial, final = 0.59125 5.11656e-12 Force max component initial, final = 0.473085 3.27643e-12 Final line search alpha, max atom move = 1 3.27643e-12 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6112 | 1.6112 | 1.6112 | 0.0 | 86.94 Neigh | 0.076446 | 0.076446 | 0.076446 | 0.0 | 4.12 Comm | 0.043097 | 0.043097 | 0.043097 | 0.0 | 2.33 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.001092 | 0.001092 | 0.001092 | 0.0 | 0.06 Other | | 0.1212 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 Neighbor list builds = 112 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1713871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713871 -379.11347 -379.11347 -107.31662 -418.67188 -130.4489 227.17092 -379.11347 0 1713900 -379.11368 -379.11368 -1.5912371 -1.357652 12.788603 -16.204662 -379.11368 0 1714000 -379.11373 -379.11373 -1.1100849 -1.1623605 -0.56021477 -1.6076795 -379.11373 0 1714100 -379.11373 -379.11373 -0.010601227 0.027574104 0.14585431 -0.2052321 -379.11373 0 1714200 -379.11373 -379.11373 -0.074242363 -0.085665667 -0.10716306 -0.029898364 -379.11373 0 1714300 -379.11373 -379.11373 -0.00059093341 0.0029815898 0.0039827576 -0.0087371476 -379.11373 0 1714315 -379.11373 -379.11373 0.0016528399 -0.0005130635 0.0030349565 0.0024366267 -379.11373 0 Loop time of 0.856254 on 1 procs for 444 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.113468374 -379.113732779 -379.113732779 Force two-norm initial, final = 0.433129 3.45206e-06 Force max component initial, final = 0.366616 2.65762e-06 Final line search alpha, max atom move = 1 2.65762e-06 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73168 | 0.73168 | 0.73168 | 0.0 | 85.45 Neigh | 0.04658 | 0.04658 | 0.04658 | 0.0 | 5.44 Comm | 0.020684 | 0.020684 | 0.020684 | 0.0 | 2.42 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 0.06 Other | | 0.05668 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 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 : 1714315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714315 -379.10436 -379.10436 -32.143345 -120.63005 -54.401098 78.601113 -379.10436 0 1714400 -379.10441 -379.10441 1.5241181 -1.8241791 2.7174327 3.6791006 -379.10441 0 1714500 -379.10442 -379.10442 -1.0011316 0.83751927 -4.8695044 1.0285904 -379.10442 0 1714600 -379.10442 -379.10442 -0.62908169 -0.68170008 -1.2032481 -0.0022968816 -379.10442 0 1714700 -379.10442 -379.10442 -0.74972877 -1.1285607 -0.35146358 -0.76916202 -379.10442 0 1714800 -379.10442 -379.10442 0.020089854 0.15958791 0.24824844 -0.34756679 -379.10442 0 1714900 -379.10442 -379.10442 -0.050034432 -0.063574731 -0.062818369 -0.023710196 -379.10442 0 1714996 -379.10442 -379.10442 0.018994945 0.0052514035 0.033309914 0.018423519 -379.10442 0 Loop time of 1.22703 on 1 procs for 681 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.104359766 -379.104416955 -379.104416955 Force two-norm initial, final = 0.135278 3.71251e-05 Force max component initial, final = 0.105632 2.91688e-05 Final line search alpha, max atom move = 1 2.91688e-05 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0707 | 1.0707 | 1.0707 | 0.0 | 87.26 Neigh | 0.046401 | 0.046401 | 0.046401 | 0.0 | 3.78 Comm | 0.028627 | 0.028627 | 0.028627 | 0.0 | 2.33 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00072074 | 0.00072074 | 0.00072074 | 0.0 | 0.06 Other | | 0.08046 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5946 ave 5946 max 5946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 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 : 1714996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714996 -379.11769 -379.11769 50.661923 218.12733 32.043536 -98.185102 -379.11769 0 1715000 -379.11771 -379.11771 -10.894333 -7.6649369 -2.0126947 -23.005368 -379.11771 0 1715100 -379.11777 -379.11777 10.186922 7.8542848 12.997101 9.7093792 -379.11777 0 1715200 -379.11778 -379.11778 -6.7869111 -5.9647206 -6.6350356 -7.7609771 -379.11778 0 1715300 -379.11778 -379.11778 0.63529588 0.26231694 -0.82992172 2.4734924 -379.11778 0 1715400 -379.11778 -379.11778 0.17109739 0.12462439 0.2321456 0.15652219 -379.11778 0 1715500 -379.11778 -379.11778 -0.0045671142 -0.03611793 -0.013379232 0.03579582 -379.11778 0 1715600 -379.11778 -379.11778 0.00027859288 -0.0072306797 0.02139214 -0.013325682 -379.11778 0 1715700 -379.11778 -379.11778 0.014533765 0.13544726 -0.02887902 -0.062966946 -379.11778 0 1715800 -379.11778 -379.11778 -1.8485196e-05 -3.9495417e-05 -6.2914634e-05 4.6954464e-05 -379.11778 0 1715900 -379.11778 -379.11778 4.2223355e-07 -3.990888e-07 1.189886e-06 4.759034e-07 -379.11778 0 1716000 -379.11778 -379.11778 -8.3709296e-09 -1.6302367e-09 -1.0871353e-08 -1.2611199e-08 -379.11778 0 1716085 -379.11778 -379.11778 -2.4551277e-09 -2.0305438e-09 -4.9170764e-09 -4.1776271e-10 -379.11778 0 Loop time of 1.89668 on 1 procs for 1089 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.11769319 -379.117779679 -379.117779679 Force two-norm initial, final = 0.211805 5.44826e-12 Force max component initial, final = 0.191008 4.30585e-12 Final line search alpha, max atom move = 1 4.30585e-12 Iterations, force evaluations = 1089 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6888 | 1.6888 | 1.6888 | 0.0 | 89.04 Neigh | 0.037795 | 0.037795 | 0.037795 | 0.0 | 1.99 Comm | 0.042823 | 0.042823 | 0.042823 | 0.0 | 2.26 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.0010989 | 0.0010989 | 0.0010989 | 0.0 | 0.06 Other | | 0.1259 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 Neighbor list builds = 58 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1716085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716085 -379.15261 -379.15261 94.623485 477.99431 104.68129 -298.80515 -379.15261 0 1716100 -379.15291 -379.15291 -23.039587 -19.74281 -28.2594 -21.116551 -379.15291 0 1716200 -379.15304 -379.15304 -7.5138427 -3.5323652 -7.1285925 -11.88057 -379.15304 0 1716300 -379.15305 -379.15305 1.264588 0.012835271 3.546186 0.23474267 -379.15305 0 1716400 -379.15305 -379.15305 -0.37949332 -0.086598271 -0.85654838 -0.19533332 -379.15305 0 1716500 -379.15305 -379.15305 0.33384688 0.027153248 0.22264209 0.75174532 -379.15305 0 1716600 -379.15305 -379.15305 -0.19054608 -0.20603746 -0.29257917 -0.073021592 -379.15305 0 1716700 -379.15305 -379.15305 -0.017483093 -0.019207335 -0.016442628 -0.016799317 -379.15305 0 1716800 -379.15305 -379.15305 0.00036050832 0.00035627957 0.00034486372 0.00038038166 -379.15305 0 1716900 -379.15305 -379.15305 2.4211624e-05 2.2648683e-05 2.5216003e-05 2.4770186e-05 -379.15305 0 1716912 -379.15305 -379.15305 1.6186947e-05 1.2212468e-05 1.8673749e-05 1.7674625e-05 -379.15305 0 Loop time of 1.44666 on 1 procs for 827 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.15260688 -379.15305079 -379.15305079 Force two-norm initial, final = 0.503098 2.49971e-08 Force max component initial, final = 0.418568 1.6352e-08 Final line search alpha, max atom move = 1 1.6352e-08 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2642 | 1.2642 | 1.2642 | 0.0 | 87.39 Neigh | 0.05479 | 0.05479 | 0.05479 | 0.0 | 3.79 Comm | 0.033574 | 0.033574 | 0.033574 | 0.0 | 2.32 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.02 Modify | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 0.06 Other | | 0.09303 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35814 ave 35814 max 35814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35814 Ave neighs/atom = 308.741 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 : 1716912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716912 -379.20801 -379.20801 45.54408 520.536 143.78254 -527.6863 -379.20801 0 1717000 -379.20941 -379.20941 6.6632054 3.0135131 -2.0883178 19.064421 -379.20941 0 1717100 -379.20944 -379.20944 -0.19211074 4.9345158 1.777034 -7.287882 -379.20944 0 1717200 -379.20945 -379.20945 0.16351898 3.5129609 -3.0442251 0.021821157 -379.20945 0 1717300 -379.20945 -379.20945 -0.64924308 0.16994503 -1.8708215 -0.2468528 -379.20945 0 1717400 -379.20945 -379.20945 -0.31341136 0.044852271 -0.66994585 -0.31514049 -379.20945 0 1717500 -379.20945 -379.20945 -0.021544573 0.055303852 -0.058170427 -0.061767146 -379.20945 0 1717515 -379.20945 -379.20945 0.022032939 -0.0019932124 0.041010738 0.027081291 -379.20945 0 Loop time of 1.1154 on 1 procs for 603 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 = -379.208008805 -379.209447392 -379.209447392 Force two-norm initial, final = 0.664292 4.67932e-05 Force max component initial, final = 0.462069 3.59047e-05 Final line search alpha, max atom move = 1 3.59047e-05 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92487 | 0.92487 | 0.92487 | 0.0 | 82.92 Neigh | 0.0921 | 0.0921 | 0.0921 | 0.0 | 8.26 Comm | 0.028261 | 0.028261 | 0.028261 | 0.0 | 2.53 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.06 Other | | 0.0694 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35818 ave 35818 max 35818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35818 Ave neighs/atom = 308.776 Neighbor list builds = 130 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 : 1717515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717515 -379.28683 -379.28683 -133.49833 258.41307 138.87435 -797.78239 -379.28683 0 1717600 -379.29018 -379.29018 -7.1548011 66.180869 18.977602 -106.62287 -379.29018 0 1717700 -379.29059 -379.29059 21.125599 17.256712 23.651345 22.468739 -379.29059 0 1717800 -379.2906 -379.2906 -0.69046184 -0.82748484 -0.58243936 -0.66146133 -379.2906 0 1717900 -379.2906 -379.2906 0.018041925 0.11664313 -0.031595758 -0.030921597 -379.2906 0 1718000 -379.2906 -379.2906 -0.000202091 -0.029989127 0.033486356 -0.0041035014 -379.2906 0 1718100 -379.2906 -379.2906 6.4155099e-05 0.00023706161 -0.00013663789 9.2041577e-05 -379.2906 0 1718200 -379.2906 -379.2906 2.8553236e-06 -1.5500133e-05 2.8665657e-05 -4.5995533e-06 -379.2906 0 1718300 -379.2906 -379.2906 1.0804124e-08 1.9856896e-08 1.5138567e-08 -2.5830902e-09 -379.2906 0 1718359 -379.2906 -379.2906 -1.1571942e-08 -3.6531464e-08 -1.2460237e-09 3.0616619e-09 -379.2906 0 Loop time of 1.5441 on 1 procs for 844 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.286827916 -379.290602707 -379.290602707 Force two-norm initial, final = 0.753884 3.31133e-11 Force max component initial, final = 0.698463 3.19644e-11 Final line search alpha, max atom move = 1 3.19644e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2846 | 1.2846 | 1.2846 | 0.0 | 83.19 Neigh | 0.12403 | 0.12403 | 0.12403 | 0.0 | 8.03 Comm | 0.038697 | 0.038697 | 0.038697 | 0.0 | 2.51 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 0.05 Other | | 0.09579 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 Neighbor list builds = 172 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1718359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718359 -379.39691 -379.39691 -285.72167 37.862523 88.231553 -983.25908 -379.39691 0 1718400 -379.4025 -379.4025 -2.0892616 8.0250592 -5.5089619 -8.783882 -379.4025 0 1718500 -379.4029 -379.4029 5.8646603 20.499801 6.7267589 -9.6325794 -379.4029 0 1718600 -379.40291 -379.40291 -0.60383386 -0.34304229 2.1878788 -3.6563381 -379.40291 0 1718700 -379.40291 -379.40291 1.1948166 1.8868619 2.6286365 -0.93104861 -379.40291 0 1718800 -379.40291 -379.40291 0.29129584 0.22958637 0.5720265 0.072274657 -379.40291 0 1718900 -379.40291 -379.40291 0.0023383996 0.0027606079 0.00080164697 0.0034529439 -379.40291 0 1719000 -379.40291 -379.40291 0.00011281242 0.00015980367 9.2950283e-05 8.5683297e-05 -379.40291 0 1719100 -379.40291 -379.40291 3.4198403e-05 4.1698502e-05 2.7974625e-05 3.2922083e-05 -379.40291 0 1719200 -379.40291 -379.40291 3.5458405e-08 2.2107276e-08 7.7414993e-08 6.8529466e-09 -379.40291 0 1719255 -379.40291 -379.40291 -2.2904839e-09 -5.910262e-09 -1.2102246e-10 -8.4016717e-10 -379.40291 0 Loop time of 1.62128 on 1 procs for 896 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.396911688 -379.402911319 -379.402911319 Force two-norm initial, final = 0.882276 6.26307e-12 Force max component initial, final = 0.860474 5.16896e-12 Final line search alpha, max atom move = 1 5.16896e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3727 | 1.3727 | 1.3727 | 0.0 | 84.67 Neigh | 0.10354 | 0.10354 | 0.10354 | 0.0 | 6.39 Comm | 0.039829 | 0.039829 | 0.039829 | 0.0 | 2.46 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.00092244 | 0.00092244 | 0.00092244 | 0.0 | 0.06 Other | | 0.104 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 Neighbor list builds = 143 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 : 1719255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719255 -379.53966 -379.53966 -309.8728 36.998476 38.533656 -1005.1505 -379.53966 0 1719300 -379.5452 -379.5452 -2.3042889 3.0770904 35.423148 -45.413105 -379.5452 0 1719400 -379.5459 -379.5459 41.769135 72.290773 -5.4083325 58.424965 -379.5459 0 1719500 -379.54592 -379.54592 -6.2356783 -0.88673726 -5.4687296 -12.351568 -379.54592 0 1719600 -379.54592 -379.54592 -0.35916412 0.40197806 0.14619668 -1.6256671 -379.54592 0 1719700 -379.54592 -379.54592 0.94778686 0.9031953 1.2005773 0.739588 -379.54592 0 1719800 -379.54592 -379.54592 -0.22078406 0.42044885 -0.37002487 -0.71277617 -379.54592 0 1719900 -379.54592 -379.54592 0.19266099 0.13720857 0.0071183482 0.43365605 -379.54592 0 1720000 -379.54592 -379.54592 -0.15255474 -0.22657007 -0.33223897 0.10114482 -379.54592 0 1720100 -379.54592 -379.54592 0.08838202 0.11669488 0.061585469 0.086865706 -379.54592 0 1720200 -379.54592 -379.54592 -0.030842949 -0.035980167 -0.033936266 -0.022612414 -379.54592 0 1720300 -379.54592 -379.54592 0.0030829538 0.0103748 0.025650033 -0.026775972 -379.54592 0 1720400 -379.54592 -379.54592 0.00067436753 2.4656387e-05 -0.0047612652 0.0067597114 -379.54592 0 1720500 -379.54592 -379.54592 1.5895835e-05 -2.5879095e-05 -0.00012227232 0.00019583892 -379.54592 0 1720600 -379.54592 -379.54592 2.5193053e-05 3.3311219e-05 1.3871424e-05 2.8396515e-05 -379.54592 0 1720700 -379.54592 -379.54592 1.588001e-07 9.3724034e-07 -6.0076358e-07 1.3992354e-07 -379.54592 0 1720796 -379.54592 -379.54592 -1.8189555e-09 6.2040189e-10 -2.9242568e-09 -3.1530115e-09 -379.54592 0 Loop time of 2.75285 on 1 procs for 1541 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.539656055 -379.545917273 -379.545917273 Force two-norm initial, final = 0.905264 4.27001e-12 Force max component initial, final = 0.87913 2.75801e-12 Final line search alpha, max atom move = 1 2.75801e-12 Iterations, force evaluations = 1541 3082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4119 | 2.4119 | 2.4119 | 0.0 | 87.62 Neigh | 0.090371 | 0.090371 | 0.090371 | 0.0 | 3.28 Comm | 0.064832 | 0.064832 | 0.064832 | 0.0 | 2.36 Output | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.01 Modify | 0.0015962 | 0.0015962 | 0.0015962 | 0.0 | 0.06 Other | | 0.1838 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 Neighbor list builds = 121 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 : 1720796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720796 -379.70655 -379.70655 -255.88093 153.66439 13.203217 -934.5104 -379.70655 0 1720800 -379.70886 -379.70886 -1398.6969 -2059.626 -991.20736 -1145.2575 -379.70886 0 1720900 -379.71213 -379.71213 36.537537 42.68444 25.642913 41.285258 -379.71213 0 1721000 -379.71214 -379.71214 -1.5246939 -3.2199886 -3.6257706 2.2716775 -379.71214 0 1721100 -379.71214 -379.71214 0.1154794 0.083661799 -0.11190922 0.37468561 -379.71214 0 1721200 -379.71214 -379.71214 -0.0042965814 -0.0048567825 -0.004228701 -0.0038042607 -379.71214 0 1721300 -379.71214 -379.71214 -3.2734551e-06 -9.9223495e-06 5.5974394e-06 -5.4954551e-06 -379.71214 0 1721400 -379.71214 -379.71214 -7.5654744e-09 -8.3762199e-08 2.1279847e-08 3.9785929e-08 -379.71214 0 1721440 -379.71214 -379.71214 -6.7196879e-09 4.280979e-09 1.5994861e-08 -4.0434903e-08 -379.71214 0 Loop time of 1.11788 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 = -379.706548711 -379.712135431 -379.712135431 Force two-norm initial, final = 0.858599 3.83492e-11 Force max component initial, final = 0.816948 3.5353e-11 Final line search alpha, max atom move = 1 3.5353e-11 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96722 | 0.96722 | 0.96722 | 0.0 | 86.52 Neigh | 0.049908 | 0.049908 | 0.049908 | 0.0 | 4.46 Comm | 0.026755 | 0.026755 | 0.026755 | 0.0 | 2.39 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.01 Modify | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.06 Other | | 0.07319 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 1721440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721440 -379.88617 -379.88617 -186.71242 300.73343 0.49424141 -861.36492 -379.88617 0 1721500 -379.89094 -379.89094 -47.347565 -41.44865 -37.711079 -62.882967 -379.89094 0 1721600 -379.89107 -379.89107 3.5845208 3.5701841 -3.1975284 10.380907 -379.89107 0 1721700 -379.89108 -379.89108 2.0102586 1.9803443 1.2486258 2.8018056 -379.89108 0 1721800 -379.89108 -379.89108 -0.0070624169 -0.0029216139 -0.0043542482 -0.013911388 -379.89108 0 1721900 -379.89108 -379.89108 0.00051616168 0.003378695 -0.0028377007 0.0010074908 -379.89108 0 1722000 -379.89108 -379.89108 1.3399465e-06 4.8449016e-06 -6.8105173e-06 5.9854551e-06 -379.89108 0 1722100 -379.89108 -379.89108 8.1107925e-09 1.4868827e-08 6.3670805e-09 3.0964703e-09 -379.89108 0 1722200 -379.89108 -379.89108 1.5950873e-08 -1.4162873e-09 2.6375084e-08 2.2893821e-08 -379.89108 0 1722227 -379.89108 -379.89108 1.9754103e-09 2.4736322e-08 -1.9270278e-09 -1.6883063e-08 -379.89108 0 Loop time of 1.42175 on 1 procs for 787 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.886167286 -379.891077185 -379.891077185 Force two-norm initial, final = 0.830015 2.66223e-11 Force max component initial, final = 0.752745 2.16058e-11 Final line search alpha, max atom move = 1 2.16058e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1883 | 1.1883 | 1.1883 | 0.0 | 83.58 Neigh | 0.10635 | 0.10635 | 0.10635 | 0.0 | 7.48 Comm | 0.035751 | 0.035751 | 0.035751 | 0.0 | 2.51 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.06 Other | | 0.09032 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 Neighbor list builds = 146 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1722227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722227 -380.06725 -380.06725 -138.44717 415.12283 17.152611 -847.61695 -380.06725 0 1722300 -380.07164 -380.07164 70.101213 -6.06523 68.055539 148.31333 -380.07164 0 1722400 -380.07166 -380.07166 -0.17790996 -0.38458507 -0.29185055 0.14270574 -380.07166 0 1722500 -380.07167 -380.07167 0.1561464 0.18516803 0.087306239 0.19596493 -380.07167 0 1722600 -380.07167 -380.07167 1.3183046e-05 -3.5468455e-05 -0.00016742168 0.00024243927 -380.07167 0 1722700 -380.07167 -380.07167 1.7621916e-06 3.7519298e-06 6.3948677e-07 8.9515809e-07 -380.07167 0 1722800 -380.07167 -380.07167 -4.6462524e-09 -6.2718521e-09 -2.106039e-08 1.3393485e-08 -380.07167 0 1722811 -380.07167 -380.07167 1.7365449e-09 -1.1046134e-09 2.1061959e-09 4.2080521e-09 -380.07167 0 Loop time of 0.995175 on 1 procs for 584 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.067249763 -380.071665009 -380.071665009 Force two-norm initial, final = 0.85451 5.38864e-12 Force max component initial, final = 0.740564 3.67759e-12 Final line search alpha, max atom move = 1 3.67759e-12 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86605 | 0.86605 | 0.86605 | 0.0 | 87.03 Neigh | 0.040057 | 0.040057 | 0.040057 | 0.0 | 4.03 Comm | 0.023499 | 0.023499 | 0.023499 | 0.0 | 2.36 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.01 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.06 Other | | 0.06482 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 1722811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722811 -380.23976 -380.23976 -143.5283 418.05872 69.824965 -918.46857 -380.23976 0 1722900 -380.24381 -380.24381 -0.16244667 -0.16323511 -3.5385079 3.2144029 -380.24381 0 1723000 -380.24382 -380.24382 1.3744575 1.8081661 2.4658271 -0.15062069 -380.24382 0 1723100 -380.24382 -380.24382 0.0016308187 -0.0030847575 0.020285367 -0.012308153 -380.24382 0 1723200 -380.24382 -380.24382 0.0040727889 0.0039442935 0.003621566 0.0046525073 -380.24382 0 1723300 -380.24382 -380.24382 4.6159778e-08 1.3589819e-06 1.3475956e-06 -2.5680982e-06 -380.24382 0 1723400 -380.24382 -380.24382 8.7780405e-08 9.4655389e-08 1.2455088e-07 4.4134948e-08 -380.24382 0 1723417 -380.24382 -380.24382 -1.1551737e-08 -1.5560016e-08 -2.5413981e-10 -1.8841057e-08 -380.24382 0 Loop time of 1.05356 on 1 procs for 606 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.239757687 -380.243821004 -380.243821004 Force two-norm initial, final = 0.907911 2.52853e-11 Force max component initial, final = 0.802348 1.64649e-11 Final line search alpha, max atom move = 1 1.64649e-11 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91831 | 0.91831 | 0.91831 | 0.0 | 87.16 Neigh | 0.039698 | 0.039698 | 0.039698 | 0.0 | 3.77 Comm | 0.025131 | 0.025131 | 0.025131 | 0.0 | 2.39 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.01 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.06 Other | | 0.06965 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 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 : 1723417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723417 -380.39564 -380.39564 -204.68582 234.17141 103.84978 -952.07865 -380.39564 0 1723500 -380.39889 -380.39889 -0.86232932 -19.587063 0.31995794 16.680118 -380.39889 0 1723600 -380.39893 -380.39893 -0.54083336 -0.015543069 3.4330772 -5.0400342 -380.39893 0 1723700 -380.39893 -380.39893 0.021114664 0.2413891 0.9578901 -1.1359352 -380.39893 0 1723800 -380.39894 -380.39894 -0.26316995 -0.14225287 -0.29228679 -0.35497018 -380.39894 0 1723900 -380.39894 -380.39894 -0.0077221896 -0.0098513903 -0.008810767 -0.0045044115 -380.39894 0 1724000 -380.39894 -380.39894 0.0020128747 -0.008256598 -0.0017362969 0.016031519 -380.39894 0 1724100 -380.39894 -380.39894 -0.0030682224 -0.0024363867 -0.00091063473 -0.0058576459 -380.39894 0 1724200 -380.39894 -380.39894 1.9281056e-07 -1.3019222e-07 3.7517109e-07 3.3345283e-07 -380.39894 0 1724300 -380.39894 -380.39894 7.9407142e-08 5.583786e-08 1.143752e-07 6.8008365e-08 -380.39894 0 1724387 -380.39894 -380.39894 3.5885606e-09 -1.0954728e-09 3.5658031e-09 8.2953516e-09 -380.39894 0 Loop time of 1.67847 on 1 procs for 970 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.395644563 -380.398935113 -380.398935113 Force two-norm initial, final = 0.880375 8.10328e-12 Force max component initial, final = 0.831607 7.24814e-12 Final line search alpha, max atom move = 1 7.24814e-12 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4377 | 1.4377 | 1.4377 | 0.0 | 85.65 Neigh | 0.091235 | 0.091235 | 0.091235 | 0.0 | 5.44 Comm | 0.040947 | 0.040947 | 0.040947 | 0.0 | 2.44 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.01 Modify | 0.00098586 | 0.00098586 | 0.00098586 | 0.0 | 0.06 Other | | 0.1074 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35990 ave 35990 max 35990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35990 Ave neighs/atom = 310.259 Neighbor list builds = 130 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1724387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724387 -380.52779 -380.52779 -275.55284 -77.877318 110.58876 -859.36997 -380.52779 0 1724400 -380.52955 -380.52955 224.01212 167.26452 306.23529 198.53656 -380.52955 0 1724500 -380.52998 -380.52998 -4.9481146 -3.9754026 -5.0119625 -5.8569788 -380.52998 0 1724600 -380.52998 -380.52998 -1.233208 -0.73997406 -2.3373734 -0.62227649 -380.52998 0 1724700 -380.52998 -380.52998 -0.1102708 0.72659975 -0.58674508 -0.47066707 -380.52998 0 1724800 -380.52998 -380.52998 0.006746602 0.0047393427 -0.0003620557 0.015862519 -380.52998 0 1724900 -380.52998 -380.52998 -0.007371796 -0.0066596779 -0.018266774 0.0028110641 -380.52998 0 1725000 -380.52998 -380.52998 -0.0008642935 0.0065480425 -0.0046160263 -0.0045248967 -380.52998 0 1725100 -380.52998 -380.52998 -0.00037392786 -9.9944077e-05 -0.000513046 -0.0005087935 -380.52998 0 1725138 -380.52998 -380.52998 0.00022069916 0.00032701369 -5.1757933e-05 0.00038684174 -380.52998 0 Loop time of 1.30032 on 1 procs for 751 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.527791766 -380.529979508 -380.529979508 Force two-norm initial, final = 0.773657 4.94555e-07 Force max component initial, final = 0.750526 3.37918e-07 Final line search alpha, max atom move = 1 3.37918e-07 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1303 | 1.1303 | 1.1303 | 0.0 | 86.92 Neigh | 0.052216 | 0.052216 | 0.052216 | 0.0 | 4.02 Comm | 0.031102 | 0.031102 | 0.031102 | 0.0 | 2.39 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.00078416 | 0.00078416 | 0.00078416 | 0.0 | 0.06 Other | | 0.08575 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36018 ave 36018 max 36018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36018 Ave neighs/atom = 310.5 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 : 1725138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725138 -380.63138 -380.63138 -333.45717 -401.9435 110.41964 -708.84766 -380.63138 0 1725200 -380.63262 -380.63262 42.918641 46.48835 28.557741 53.709831 -380.63262 0 1725300 -380.63272 -380.63272 -15.061222 -22.128691 -18.97735 -4.0776231 -380.63272 0 1725400 -380.63274 -380.63274 -0.52944577 6.1104372 3.5747556 -11.27353 -380.63274 0 1725500 -380.63274 -380.63274 1.0747236 1.3639306 0.63691591 1.2233242 -380.63274 0 1725600 -380.63274 -380.63274 -0.0040863052 -0.014857667 0.010540535 -0.0079417828 -380.63274 0 1725700 -380.63274 -380.63274 4.3120371e-06 -7.3776342e-06 1.815219e-05 2.1615559e-06 -380.63274 0 1725800 -380.63274 -380.63274 3.8198198e-08 2.1669093e-07 -1.7875352e-07 7.665718e-08 -380.63274 0 1725900 -380.63274 -380.63274 -7.555997e-09 -1.0136931e-08 2.1781716e-08 -3.4312776e-08 -380.63274 0 1725904 -380.63274 -380.63274 -5.7382562e-09 -2.3992713e-09 -8.4834559e-09 -6.3320414e-09 -380.63274 0 Loop time of 1.51775 on 1 procs for 766 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.631383329 -380.632737059 -380.632737059 Force two-norm initial, final = 0.726426 1.0879e-11 Force max component initial, final = 0.618958 7.40446e-12 Final line search alpha, max atom move = 1 7.40446e-12 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2014 | 1.2014 | 1.2014 | 0.0 | 79.15 Neigh | 0.18042 | 0.18042 | 0.18042 | 0.0 | 11.89 Comm | 0.0412 | 0.0412 | 0.0412 | 0.0 | 2.71 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.01 Modify | 0.00084472 | 0.00084472 | 0.00084472 | 0.0 | 0.06 Other | | 0.09371 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36066 ave 36066 max 36066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36066 Ave neighs/atom = 310.914 Neighbor list builds = 256 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1725904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725904 -380.70525 -380.70525 -326.35208 -606.11902 153.60646 -526.54369 -380.70525 0 1726000 -380.70601 -380.70601 -16.358129 -19.765541 -10.161967 -19.146879 -380.70601 0 1726100 -380.70602 -380.70602 0.95024153 -0.50552862 2.4917351 0.86451813 -380.70602 0 1726200 -380.70602 -380.70602 -0.098383515 -0.35276863 0.056421113 0.0011969674 -380.70602 0 1726300 -380.70602 -380.70602 -0.046053882 -0.073844039 -0.090408691 0.026091082 -380.70602 0 1726400 -380.70602 -380.70602 -0.025562306 -0.017680539 -0.030784445 -0.028221934 -380.70602 0 1726500 -380.70602 -380.70602 -0.0051066432 0.00024475427 -0.030250267 0.014685583 -380.70602 0 1726600 -380.70602 -380.70602 -0.0072557784 -0.017857878 -0.0017183341 -0.0021911233 -380.70602 0 1726700 -380.70602 -380.70602 0.00019473045 0.00018129706 0.00011684041 0.00028605388 -380.70602 0 1726800 -380.70602 -380.70602 2.7654415e-07 -6.2687471e-07 4.7189178e-07 9.8461538e-07 -380.70602 0 1726900 -380.70602 -380.70602 8.7421868e-09 1.9489841e-08 2.0022362e-08 -1.3285643e-08 -380.70602 0 1727000 -380.70602 -380.70602 -1.5987071e-08 -5.2642308e-09 -2.1231353e-08 -2.1465629e-08 -380.70602 0 1727045 -380.70602 -380.70602 1.174954e-09 2.1353665e-09 1.314201e-09 7.5294459e-11 -380.70602 0 Loop time of 1.97498 on 1 procs for 1141 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.70524838 -380.706019642 -380.706019642 Force two-norm initial, final = 0.717523 2.61532e-12 Force max component initial, final = 0.52914 1.86433e-12 Final line search alpha, max atom move = 1 1.86433e-12 Iterations, force evaluations = 1141 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7418 | 1.7418 | 1.7418 | 0.0 | 88.19 Neigh | 0.05231 | 0.05231 | 0.05231 | 0.0 | 2.65 Comm | 0.045978 | 0.045978 | 0.045978 | 0.0 | 2.33 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.0012224 | 0.0012224 | 0.0012224 | 0.0 | 0.06 Other | | 0.1334 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1727045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727045 -380.75027 -380.75027 -262.35593 -682.14838 232.31183 -337.23124 -380.75027 0 1727100 -380.75067 -380.75067 3.9436836 -27.658022 5.7391598 33.749913 -380.75067 0 1727200 -380.7507 -380.7507 -2.9172605 -1.7576368 -3.4997472 -3.4943976 -380.7507 0 1727300 -380.7507 -380.7507 -0.24405212 0.94382236 -0.28403647 -1.3919422 -380.7507 0 1727400 -380.7507 -380.7507 -0.12013914 -0.16662999 -0.071987505 -0.12179992 -380.7507 0 1727500 -380.7507 -380.7507 0.078665093 0.3306522 0.38899119 -0.48364811 -380.7507 0 1727600 -380.7507 -380.7507 0.11628652 0.14227503 0.23399489 -0.027410368 -380.7507 0 1727700 -380.7507 -380.7507 0.30317048 0.30292431 -0.016634779 0.62322192 -380.7507 0 1727800 -380.7507 -380.7507 0.058702463 0.24207533 0.0057690435 -0.071736988 -380.7507 0 1727900 -380.7507 -380.7507 -0.00063811876 -0.0005289393 -0.00086128153 -0.00052413547 -380.7507 0 1728000 -380.7507 -380.7507 -3.0248782e-05 -3.6248906e-05 -2.9447113e-05 -2.5050327e-05 -380.7507 0 1728065 -380.7507 -380.7507 -1.7142454e-05 -2.231632e-05 -1.3711965e-05 -1.5399077e-05 -380.7507 0 Loop time of 1.80668 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 = -380.75027488 -380.750698024 -380.750698024 Force two-norm initial, final = 0.695884 2.66339e-08 Force max component initial, final = 0.595381 1.94819e-08 Final line search alpha, max atom move = 1 1.94819e-08 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5662 | 1.5662 | 1.5662 | 0.0 | 86.69 Neigh | 0.075657 | 0.075657 | 0.075657 | 0.0 | 4.19 Comm | 0.04391 | 0.04391 | 0.04391 | 0.0 | 2.43 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.01 Modify | 0.0010941 | 0.0010941 | 0.0010941 | 0.0 | 0.06 Other | | 0.1196 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 110 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1728065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728065 -380.76839 -380.76839 -133.41332 -593.82557 330.49911 -136.9135 -380.76839 0 1728100 -380.76859 -380.76859 2.2307122 -0.88556349 2.316301 5.2613992 -380.76859 0 1728200 -380.7686 -380.7686 0.68360313 0.72785282 1.4591746 -0.13621806 -380.7686 0 1728300 -380.7686 -380.7686 -0.032294108 -0.13822693 0.024943802 0.016400802 -380.7686 0 1728400 -380.7686 -380.7686 -0.057131662 0.004989211 -0.074285315 -0.10209888 -380.7686 0 1728455 -380.7686 -380.7686 -0.024503558 -0.012165837 -0.041935704 -0.019409133 -380.7686 0 Loop time of 0.679618 on 1 procs for 390 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 = -380.7683875 -380.768600731 -380.768600731 Force two-norm initial, final = 0.605322 4.28278e-05 Force max component initial, final = 0.518195 3.65792e-05 Final line search alpha, max atom move = 1 3.65792e-05 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60352 | 0.60352 | 0.60352 | 0.0 | 88.80 Neigh | 0.013836 | 0.013836 | 0.013836 | 0.0 | 2.04 Comm | 0.015562 | 0.015562 | 0.015562 | 0.0 | 2.29 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00042033 | 0.00042033 | 0.00042033 | 0.0 | 0.06 Other | | 0.0462 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 1728455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728455 -380.76104 -380.76104 40.596891 -368.22646 431.17899 58.838141 -380.76104 0 1728500 -380.76117 -380.76117 0.014623061 -1.624753 0.95780545 0.71081671 -380.76117 0 1728600 -380.76117 -380.76117 2.1212714 1.4357571 -0.039187647 4.9672448 -380.76117 0 1728700 -380.76117 -380.76117 0.087478379 -0.25749845 -0.20008129 0.72001488 -380.76117 0 1728800 -380.76117 -380.76117 0.017944893 0.36369499 0.28455431 -0.59441462 -380.76117 0 1728900 -380.76117 -380.76117 -0.079607295 -0.13724661 0.014277053 -0.11585233 -380.76117 0 1729000 -380.76117 -380.76117 -0.020173606 -0.055859984 0.020922852 -0.025583685 -380.76117 0 1729100 -380.76117 -380.76117 -0.0026213066 -0.0051746444 0.00033703532 -0.0030263108 -380.76117 0 1729200 -380.76117 -380.76117 3.5861304e-05 0.00030588703 -0.00026401433 6.5711214e-05 -380.76117 0 1729300 -380.76117 -380.76117 -2.0889799e-07 -2.1567167e-07 -1.7077074e-07 -2.4025155e-07 -380.76117 0 1729400 -380.76117 -380.76117 2.9446582e-09 3.838953e-09 2.3111151e-09 2.6839066e-09 -380.76117 0 1729442 -380.76117 -380.76117 8.0931867e-10 2.4668132e-09 6.6627022e-11 -1.0548426e-10 -380.76117 0 Loop time of 1.68169 on 1 procs for 987 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.761037456 -380.761172608 -380.761172608 Force two-norm initial, final = 0.497585 2.47993e-12 Force max component initial, final = 0.376228 2.15315e-12 Final line search alpha, max atom move = 1 2.15315e-12 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5131 | 1.5131 | 1.5131 | 0.0 | 89.97 Neigh | 0.013923 | 0.013923 | 0.013923 | 0.0 | 0.83 Comm | 0.037945 | 0.037945 | 0.037945 | 0.0 | 2.26 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.02 Modify | 0.0010459 | 0.0010459 | 0.0010459 | 0.0 | 0.06 Other | | 0.1155 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 1729442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729442 -380.7742 -380.7742 -87.323658 -45.582837 -112.93981 -103.44833 -380.7742 0 1729500 -380.77422 -380.77422 1.2127993 -1.8134982 -2.2699338 7.7218298 -380.77422 0 1729600 -380.77422 -380.77422 -0.11321223 -0.047208959 -0.97450404 0.6820763 -380.77422 0 1729700 -380.77422 -380.77422 -0.079175059 -0.19658339 0.0039649317 -0.04490672 -380.77422 0 1729800 -380.77422 -380.77422 0.0045271438 -0.0021170801 0.015749722 -5.121055e-05 -380.77422 0 1729900 -380.77422 -380.77422 1.6354718e-05 -1.1508391e-05 4.7784675e-05 1.2787869e-05 -380.77422 0 1730000 -380.77422 -380.77422 1.3329904e-08 -1.0667489e-07 -1.0099343e-07 2.4765804e-07 -380.77422 0 1730086 -380.77422 -380.77422 -2.2346607e-09 8.3804168e-09 -9.8413424e-10 -1.4100265e-08 -380.77422 0 Loop time of 1.08865 on 1 procs for 644 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.774196961 -380.774220827 -380.774220827 Force two-norm initial, final = 0.139962 1.81053e-11 Force max component initial, final = 0.0985492 1.23032e-11 Final line search alpha, max atom move = 1 1.23032e-11 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98016 | 0.98016 | 0.98016 | 0.0 | 90.03 Neigh | 0.0087962 | 0.0087962 | 0.0087962 | 0.0 | 0.81 Comm | 0.02448 | 0.02448 | 0.02448 | 0.0 | 2.25 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.06 Other | | 0.07439 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 1730086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730086 -380.74377 -380.74377 225.19019 -87.523276 537.68014 225.41369 -380.74377 0 1730100 -380.74394 -380.74394 -0.24817149 21.202738 -11.997713 -9.9495397 -380.74394 0 1730200 -380.74397 -380.74397 -0.16240817 -0.12244288 -1.132123 0.76734139 -380.74397 0 1730300 -380.74397 -380.74397 -0.39933787 -0.61265899 -0.63283466 0.047480032 -380.74397 0 1730400 -380.74397 -380.74397 0.022353616 0.21467846 -0.10243834 -0.045179276 -380.74397 0 1730500 -380.74397 -380.74397 0.00099652399 0.00082951739 0.0010892582 0.0010707964 -380.74397 0 1730600 -380.74397 -380.74397 2.2993979e-05 7.7076532e-05 1.2498028e-05 -2.0592623e-05 -380.74397 0 1730700 -380.74397 -380.74397 -1.4068834e-08 -2.6632264e-08 8.3695838e-09 -2.3943823e-08 -380.74397 0 1730788 -380.74397 -380.74397 2.0516571e-09 2.2442146e-09 1.3893253e-09 2.5214315e-09 -380.74397 0 Loop time of 1.21071 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 = -380.743774561 -380.743974527 -380.743974527 Force two-norm initial, final = 0.515274 4.17823e-12 Force max component initial, final = 0.469141 2.20026e-12 Final line search alpha, max atom move = 1 2.20026e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.079 | 1.079 | 1.079 | 0.0 | 89.12 Neigh | 0.020321 | 0.020321 | 0.020321 | 0.0 | 1.68 Comm | 0.02771 | 0.02771 | 0.02771 | 0.0 | 2.29 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.01 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.06 Other | | 0.08281 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 1730788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730788 -380.69368 -380.69368 361.38014 117.39336 573.88972 392.85735 -380.69368 0 1730800 -380.69404 -380.69404 -5.5993376 -6.0872611 -0.046211197 -10.66454 -380.69404 0 1730900 -380.69415 -380.69415 -2.0525244 -3.4792467 -3.2850407 0.60671427 -380.69415 0 1731000 -380.69415 -380.69415 1.1869441 0.082190318 1.8488792 1.6297629 -380.69415 0 1731100 -380.69415 -380.69415 0.16715276 -0.55260431 -0.21399134 1.2680539 -380.69415 0 1731200 -380.69415 -380.69415 -0.0065170076 0.0053605961 -0.0070138714 -0.017897747 -380.69415 0 1731300 -380.69415 -380.69415 0.00057554303 0.00068948104 0.00046698226 0.00057016579 -380.69415 0 1731400 -380.69415 -380.69415 2.972681e-07 3.7792447e-07 3.5289491e-06 -3.0150692e-06 -380.69415 0 1731500 -380.69415 -380.69415 5.7557302e-09 2.7845407e-08 3.0286076e-08 -4.0864293e-08 -380.69415 0 1731504 -380.69415 -380.69415 -4.6694474e-07 -8.9501945e-07 -5.2888827e-07 2.3073506e-08 -380.69415 0 Loop time of 1.27524 on 1 procs for 716 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.693684868 -380.694149113 -380.694149113 Force two-norm initial, final = 0.618344 9.21551e-10 Force max component initial, final = 0.500815 7.81327e-10 Final line search alpha, max atom move = 1 7.81327e-10 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1389 | 1.1389 | 1.1389 | 0.0 | 89.31 Neigh | 0.01807 | 0.01807 | 0.01807 | 0.0 | 1.42 Comm | 0.029071 | 0.029071 | 0.029071 | 0.0 | 2.28 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 0.07 Other | | 0.08821 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 1731504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731504 -380.63175 -380.63175 413.32018 154.98532 540.45896 544.51626 -380.63175 0 1731600 -380.63278 -380.63278 -3.6922372 -11.056918 -2.2928354 2.2730414 -380.63278 0 1731700 -380.63278 -380.63278 -0.25336218 -0.44888195 -0.88047788 0.5692733 -380.63278 0 1731800 -380.63278 -380.63278 -0.86492482 -0.42643685 -0.68306431 -1.4852733 -380.63278 0 1731900 -380.63279 -380.63279 0.10204941 -0.62072311 0.89693933 0.029932009 -380.63279 0 1732000 -380.63279 -380.63279 0.0038552718 0.0082286605 0.0045701449 -0.00123299 -380.63279 0 1732050 -380.63279 -380.63279 0.0026700116 0.0044774266 0.0011864269 0.0023461815 -380.63279 0 Loop time of 1.00035 on 1 procs for 546 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.631752086 -380.632785162 -380.632785162 Force two-norm initial, final = 0.690055 4.99147e-06 Force max component initial, final = 0.475302 3.90974e-06 Final line search alpha, max atom move = 1 3.90974e-06 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85962 | 0.85962 | 0.85962 | 0.0 | 85.93 Neigh | 0.049324 | 0.049324 | 0.049324 | 0.0 | 4.93 Comm | 0.024555 | 0.024555 | 0.024555 | 0.0 | 2.45 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.06 Other | | 0.06612 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36058 ave 36058 max 36058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36058 Ave neighs/atom = 310.845 Neighbor list builds = 66 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1732050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732050 -380.56703 -380.56703 278.54941 -157.65208 435.8358 557.46451 -380.56703 0 1732100 -380.56821 -380.56821 6.8465116 51.355718 -13.505796 -17.310388 -380.56821 0 1732200 -380.56826 -380.56826 -0.066578047 -0.24095498 -0.85426925 0.8954901 -380.56826 0 1732300 -380.56826 -380.56826 0.045853475 0.23982661 0.089026095 -0.19129228 -380.56826 0 1732400 -380.56826 -380.56826 0.43743645 0.31462897 0.26967268 0.72800771 -380.56826 0 1732500 -380.56826 -380.56826 -0.0018723034 -0.0064357502 0.0040070105 -0.0031881707 -380.56826 0 1732600 -380.56826 -380.56826 -0.002628872 -0.0023017199 -0.0037640766 -0.0018208194 -380.56826 0 1732700 -380.56826 -380.56826 -1.1293047e-05 4.5370685e-05 -3.2526926e-05 -4.6722899e-05 -380.56826 0 1732800 -380.56826 -380.56826 -1.604137e-07 -9.3655985e-06 9.4420089e-06 -5.5765144e-07 -380.56826 0 1732900 -380.56826 -380.56826 5.0645611e-08 3.4973877e-08 1.358975e-07 -1.8934548e-08 -380.56826 0 1732957 -380.56826 -380.56826 1.1586235e-11 -5.3352528e-10 -1.6214761e-10 7.304316e-10 -380.56826 0 Loop time of 1.57701 on 1 procs for 907 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.567027005 -380.568257029 -380.568257029 Force two-norm initial, final = 0.641562 1.47297e-12 Force max component initial, final = 0.486751 6.37748e-13 Final line search alpha, max atom move = 1 6.37748e-13 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3946 | 1.3946 | 1.3946 | 0.0 | 88.43 Neigh | 0.040325 | 0.040325 | 0.040325 | 0.0 | 2.56 Comm | 0.036093 | 0.036093 | 0.036093 | 0.0 | 2.29 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.01 Modify | 0.00099254 | 0.00099254 | 0.00099254 | 0.0 | 0.06 Other | | 0.1048 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1732957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732957 -380.50387 -380.50387 84.065382 -515.46007 312.25071 455.4055 -380.50387 0 1733000 -380.50473 -380.50473 37.036866 64.612835 22.244012 24.25375 -380.50473 0 1733100 -380.50479 -380.50479 1.0807972 -6.0817111 2.0505724 7.2735302 -380.50479 0 1733200 -380.50479 -380.50479 0.018409636 0.036916978 0.023461831 -0.0051498997 -380.50479 0 1733300 -380.50479 -380.50479 -0.00068390763 -0.0042410909 0.0010597264 0.0011296416 -380.50479 0 1733400 -380.50479 -380.50479 -1.1051882e-06 6.6819011e-07 1.037234e-07 -4.0874782e-06 -380.50479 0 1733500 -380.50479 -380.50479 6.8847688e-08 -2.243363e-08 4.3140475e-08 1.8583622e-07 -380.50479 0 1733595 -380.50479 -380.50479 -5.6679056e-09 -9.3478088e-09 -7.7241752e-09 6.826719e-11 -380.50479 0 Loop time of 1.12063 on 1 procs for 638 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.503872147 -380.504792722 -380.504792722 Force two-norm initial, final = 0.664741 1.0976e-11 Force max component initial, final = 0.450172 8.16764e-12 Final line search alpha, max atom move = 1 8.16764e-12 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97364 | 0.97364 | 0.97364 | 0.0 | 86.88 Neigh | 0.046583 | 0.046583 | 0.046583 | 0.0 | 4.16 Comm | 0.026463 | 0.026463 | 0.026463 | 0.0 | 2.36 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 0.07 Other | | 0.07305 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36014 ave 36014 max 36014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36014 Ave neighs/atom = 310.466 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 : 1733595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733595 -380.44956 -380.44956 20.024522 -509.58272 207.20129 362.455 -380.44956 0 1733600 -380.4499 -380.4499 -320.07132 -159.01816 -447.5531 -353.64271 -380.4499 0 1733700 -380.45017 -380.45017 -2.9102461 -10.519957 0.79756699 0.9916515 -380.45017 0 1733800 -380.45017 -380.45017 -0.092615924 -0.126108 0.60249668 -0.75423646 -380.45017 0 1733900 -380.45017 -380.45017 0.039307744 -0.029619748 0.050471017 0.097071963 -380.45017 0 1734000 -380.45017 -380.45017 -0.00015293778 -0.0006815968 6.5994018e-05 0.00015678944 -380.45017 0 1734100 -380.45017 -380.45017 -2.1716881e-06 1.3177945e-05 -1.900625e-05 -6.8675917e-07 -380.45017 0 1734200 -380.45017 -380.45017 -7.9413275e-08 -1.2806728e-07 -1.4925399e-08 -9.5247145e-08 -380.45017 0 1734300 -380.45017 -380.45017 4.8657898e-08 3.5872207e-08 4.3419113e-08 6.6682375e-08 -380.45017 0 1734362 -380.45017 -380.45017 1.7337587e-09 1.0794087e-08 5.7028265e-09 -1.1295638e-08 -380.45017 0 Loop time of 1.38454 on 1 procs for 767 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.449559267 -380.450171535 -380.450171535 Force two-norm initial, final = 0.57874 1.5792e-11 Force max component initial, final = 0.445081 9.86394e-12 Final line search alpha, max atom move = 1 9.86394e-12 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2135 | 1.2135 | 1.2135 | 0.0 | 87.65 Neigh | 0.045682 | 0.045682 | 0.045682 | 0.0 | 3.30 Comm | 0.032361 | 0.032361 | 0.032361 | 0.0 | 2.34 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00085044 | 0.00085044 | 0.00085044 | 0.0 | 0.06 Other | | 0.09196 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5963 ave 5963 max 5963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35994 ave 35994 max 35994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35994 Ave neighs/atom = 310.293 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 : 1734362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734362 -380.41421 -380.41421 8.7988715 -318.4797 101.26188 243.61444 -380.41421 0 1734400 -380.41445 -380.41445 -6.4944684 -8.603037 -5.824929 -5.0554392 -380.41445 0 1734500 -380.41447 -380.41447 -0.64641511 -4.9179511 -4.3409566 7.3196624 -380.41447 0 1734600 -380.41447 -380.41447 -0.026348074 -0.082479042 -0.012867088 0.016301908 -380.41447 0 1734700 -380.41447 -380.41447 0.0016856893 -0.0031449965 0.0013142373 0.006887827 -380.41447 0 1734800 -380.41447 -380.41447 -2.1625675e-07 -9.9531682e-09 -5.1293435e-07 -1.2588273e-07 -380.41447 0 1734900 -380.41447 -380.41447 -6.4267707e-08 -6.388147e-08 -6.4807054e-08 -6.4114597e-08 -380.41447 0 1734939 -380.41447 -380.41447 -2.8456098e-08 -4.7970783e-08 -1.8148585e-08 -1.9248927e-08 -380.41447 0 Loop time of 1.03765 on 1 procs for 577 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.414207927 -380.414474018 -380.414474018 Force two-norm initial, final = 0.363293 5.2348e-11 Force max component initial, final = 0.278182 4.19108e-11 Final line search alpha, max atom move = 1 4.19108e-11 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91296 | 0.91296 | 0.91296 | 0.0 | 87.98 Neigh | 0.030607 | 0.030607 | 0.030607 | 0.0 | 2.95 Comm | 0.024108 | 0.024108 | 0.024108 | 0.0 | 2.32 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00066829 | 0.00066829 | 0.00066829 | 0.0 | 0.06 Other | | 0.06918 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35962 ave 35962 max 35962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35962 Ave neighs/atom = 310.017 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 : 1734939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734939 -380.40446 -380.40446 -3.6931092 -76.535656 -13.157145 78.613474 -380.40446 0 1735000 -380.40449 -380.40449 2.5198843 -4.0755688 2.4184868 9.2167349 -380.40449 0 1735100 -380.4045 -380.4045 1.7423235 1.6596903 -0.93134603 4.4986262 -380.4045 0 1735200 -380.4045 -380.4045 0.14539302 -0.062666472 -0.22552906 0.7243746 -380.4045 0 1735300 -380.4045 -380.4045 -0.01273542 -0.04006935 0.041527148 -0.039664058 -380.4045 0 1735400 -380.4045 -380.4045 0.056526728 0.017485168 0.11889856 0.033196458 -380.4045 0 1735500 -380.4045 -380.4045 2.5411694e-05 -0.0003699252 -0.00017798212 0.00062414239 -380.4045 0 1735600 -380.4045 -380.4045 -0.00067269872 -0.00076211249 -0.00084028763 -0.00041569604 -380.4045 0 1735700 -380.4045 -380.4045 -9.7137299e-08 -2.2555743e-06 -2.1211763e-06 4.0853387e-06 -380.4045 0 1735800 -380.4045 -380.4045 -8.8969695e-09 -7.2357067e-09 -5.6020341e-09 -1.3853168e-08 -380.4045 0 1735824 -380.4045 -380.4045 5.8338552e-09 6.0338517e-09 9.451424e-09 2.01629e-09 -380.4045 0 Loop time of 1.58062 on 1 procs for 885 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.404458847 -380.404499191 -380.404499191 Force two-norm initial, final = 0.0975716 1.05476e-11 Force max component initial, final = 0.0686691 8.25596e-12 Final line search alpha, max atom move = 1 8.25596e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4121 | 1.4121 | 1.4121 | 0.0 | 89.34 Neigh | 0.025575 | 0.025575 | 0.025575 | 0.0 | 1.62 Comm | 0.035619 | 0.035619 | 0.035619 | 0.0 | 2.25 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.00094151 | 0.00094151 | 0.00094151 | 0.0 | 0.06 Other | | 0.1061 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1735824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735824 -380.4212 -380.4212 -30.772775 162.32609 -130.22071 -124.4237 -380.4212 0 1735900 -380.42134 -380.42134 -3.7447857 -1.0359516 -10.911413 0.71300705 -380.42134 0 1736000 -380.42134 -380.42134 -0.49014159 -3.2328989 0.44881842 1.3136557 -380.42134 0 1736100 -380.42134 -380.42134 -2.2363637 -1.8817612 -1.2565434 -3.5707864 -380.42134 0 1736200 -380.42134 -380.42134 0.065092807 0.10847945 0.063107955 0.023691019 -380.42134 0 1736300 -380.42134 -380.42134 -0.035623834 -0.10097357 -0.11073953 0.1048416 -380.42134 0 1736400 -380.42134 -380.42134 0.003310516 0.0038469336 0.0032243323 0.002860282 -380.42134 0 1736500 -380.42134 -380.42134 -7.5878125e-05 -0.0015151128 -0.0020448799 0.0033323583 -380.42134 0 1736600 -380.42134 -380.42134 -6.7124771e-07 7.6239035e-06 5.5629025e-05 -6.5266672e-05 -380.42134 0 1736700 -380.42134 -380.42134 1.2702869e-08 1.2840386e-07 -8.1009558e-08 -9.2856901e-09 -380.42134 0 1736800 -380.42134 -380.42134 -2.4713844e-09 -1.2945183e-09 -3.7515172e-09 -2.3681178e-09 -380.42134 0 Loop time of 1.66744 on 1 procs for 976 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.421202968 -380.421343779 -380.421343779 Force two-norm initial, final = 0.214516 4.41795e-12 Force max component initial, final = 0.141793 3.27706e-12 Final line search alpha, max atom move = 1 3.27706e-12 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5028 | 1.5028 | 1.5028 | 0.0 | 90.13 Neigh | 0.016002 | 0.016002 | 0.016002 | 0.0 | 0.96 Comm | 0.036565 | 0.036565 | 0.036565 | 0.0 | 2.19 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.0010123 | 0.0010123 | 0.0010123 | 0.0 | 0.06 Other | | 0.1108 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 Neighbor list builds = 22 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 : 1736800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736800 -380.45988 -380.45988 -78.245539 352.46934 -245.22754 -341.97841 -380.45988 0 1736900 -380.46044 -380.46044 -3.5260279 -2.9129907 -0.0073070833 -7.6577859 -380.46044 0 1737000 -380.46045 -380.46045 -0.12786602 -0.0046668046 -0.23399348 -0.14493776 -380.46045 0 1737100 -380.46045 -380.46045 -0.047027743 0.040963521 0.00045309012 -0.18249984 -380.46045 0 1737200 -380.46045 -380.46045 0.016823956 0.021850883 0.011968206 0.016652779 -380.46045 0 1737300 -380.46045 -380.46045 -0.00035021112 -0.00079677904 -0.00041386636 0.00016001204 -380.46045 0 1737400 -380.46045 -380.46045 2.8221964e-06 2.9039718e-06 3.1510462e-06 2.4115711e-06 -380.46045 0 1737500 -380.46045 -380.46045 -9.8054705e-08 -1.348638e-07 -4.0443966e-08 -1.1885635e-07 -380.46045 0 1737576 -380.46045 -380.46045 -5.2048643e-09 -7.4292673e-09 2.4771962e-09 -1.0662522e-08 -380.46045 0 Loop time of 1.3933 on 1 procs for 776 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.459877979 -380.460446809 -380.460446809 Force two-norm initial, final = 0.483923 1.5905e-11 Force max component initial, final = 0.307871 9.3145e-12 Final line search alpha, max atom move = 1 9.3145e-12 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2309 | 1.2309 | 1.2309 | 0.0 | 88.34 Neigh | 0.037942 | 0.037942 | 0.037942 | 0.0 | 2.72 Comm | 0.031767 | 0.031767 | 0.031767 | 0.0 | 2.28 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.01 Modify | 0.00085664 | 0.00085664 | 0.00085664 | 0.0 | 0.06 Other | | 0.09168 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1737576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737576 -380.51277 -380.51277 -186.02273 361.75782 -365.15738 -554.66863 -380.51277 0 1737600 -380.51378 -380.51378 1.5761166 -32.502618 50.297048 -13.06608 -380.51378 0 1737700 -380.51392 -380.51392 -0.23314455 -0.14122399 -0.54489664 -0.013313016 -380.51392 0 1737800 -380.51392 -380.51392 -0.72147711 -0.74298552 -1.001738 -0.41970777 -380.51392 0 1737900 -380.51392 -380.51392 -0.033334392 -0.12536201 0.11282616 -0.087467328 -380.51392 0 1738000 -380.51392 -380.51392 -0.00038371973 -0.00020755558 -0.00049449872 -0.00044910488 -380.51392 0 1738100 -380.51392 -380.51392 -3.1556816e-07 1.3539114e-06 -3.0180778e-07 -1.9988081e-06 -380.51392 0 1738182 -380.51392 -380.51392 -7.7473187e-07 7.4066973e-07 1.3183405e-08 -3.0780487e-06 -380.51392 0 Loop time of 1.12549 on 1 procs for 606 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.512765495 -380.513919561 -380.513919561 Force two-norm initial, final = 0.667429 2.77142e-09 Force max component initial, final = 0.484444 2.68868e-09 Final line search alpha, max atom move = 1 2.68868e-09 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97979 | 0.97979 | 0.97979 | 0.0 | 87.05 Neigh | 0.045216 | 0.045216 | 0.045216 | 0.0 | 4.02 Comm | 0.026193 | 0.026193 | 0.026193 | 0.0 | 2.33 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 0.06 Other | | 0.07346 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 1738182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738182 -380.57379 -380.57379 -396.95316 46.150385 -501.8274 -735.18245 -380.57379 0 1738200 -380.57526 -380.57526 -65.458391 -70.97755 -48.803343 -76.594279 -380.57526 0 1738300 -380.57547 -380.57547 -1.8926799 -1.9747443 -0.37030455 -3.3329909 -380.57547 0 1738400 -380.57548 -380.57548 -2.1216662 -0.32989746 -2.6398465 -3.3952547 -380.57548 0 1738500 -380.57548 -380.57548 -0.7802571 -0.039793892 -1.1592291 -1.1417483 -380.57548 0 1738600 -380.57548 -380.57548 1.4387348 1.4030162 1.9358587 0.97732951 -380.57548 0 1738700 -380.57548 -380.57548 1.0547423 1.3218464 1.0995128 0.74286756 -380.57548 0 1738800 -380.57548 -380.57548 0.22508621 0.056025323 0.44080979 0.17842353 -380.57548 0 1738900 -380.57548 -380.57548 -0.0041429034 -0.0087775461 0.16997001 -0.17362118 -380.57548 0 1739000 -380.57548 -380.57548 -0.028572413 -0.03154684 -0.0059913886 -0.04817901 -380.57548 0 1739100 -380.57548 -380.57548 -0.02326008 -0.024507956 -0.030814215 -0.01445807 -380.57548 0 1739200 -380.57548 -380.57548 -0.0023594124 0.00011175731 -0.0029497933 -0.0042402011 -380.57548 0 1739300 -380.57548 -380.57548 8.6665637e-05 0.00010621403 5.4888135e-05 9.8894749e-05 -380.57548 0 1739400 -380.57548 -380.57548 -8.4160749e-08 -2.7686731e-08 -5.6332498e-08 -1.6846302e-07 -380.57548 0 1739459 -380.57548 -380.57548 -9.111769e-10 -1.0398931e-09 -4.9265127e-09 3.2328751e-09 -380.57548 0 Loop time of 2.23174 on 1 procs for 1277 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.573787038 -380.575479109 -380.575479109 Force two-norm initial, final = 0.788486 1.02662e-11 Force max component initial, final = 0.642002 4.30154e-12 Final line search alpha, max atom move = 1 4.30154e-12 Iterations, force evaluations = 1277 2554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9976 | 1.9976 | 1.9976 | 0.0 | 89.51 Neigh | 0.037817 | 0.037817 | 0.037817 | 0.0 | 1.69 Comm | 0.049333 | 0.049333 | 0.049333 | 0.0 | 2.21 Output | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.01 Modify | 0.0013652 | 0.0013652 | 0.0013652 | 0.0 | 0.06 Other | | 0.1453 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 1739459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739459 -380.63735 -380.63735 -475.6301 -124.19978 -608.69072 -693.99979 -380.63735 0 1739500 -380.63849 -380.63849 10.464439 -28.250441 29.011593 30.632164 -380.63849 0 1739600 -380.63861 -380.63861 0.057736621 -2.3374444 -4.1150201 6.6256743 -380.63861 0 1739700 -380.63862 -380.63862 0.12849048 -0.10369403 -0.28347781 0.77264327 -380.63862 0 1739800 -380.63862 -380.63862 -0.16998734 -0.25930225 -0.25504374 0.0043839571 -380.63862 0 1739900 -380.63862 -380.63862 -0.00055434198 -0.0075225702 0.0028325025 0.0030270417 -380.63862 0 1740000 -380.63862 -380.63862 -4.7736958e-05 -0.0001915365 -0.00011440997 0.0001627356 -380.63862 0 1740100 -380.63862 -380.63862 -4.8235773e-08 3.8672921e-08 -3.2937562e-08 -1.5044268e-07 -380.63862 0 1740190 -380.63862 -380.63862 1.1844441e-09 -8.5052745e-09 -7.7919565e-10 1.2837802e-08 -380.63862 0 Loop time of 1.4399 on 1 procs for 731 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.637352342 -380.638618452 -380.638618452 Force two-norm initial, final = 0.820868 1.43718e-11 Force max component initial, final = 0.605868 1.12063e-11 Final line search alpha, max atom move = 1 1.12063e-11 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2115 | 1.2115 | 1.2115 | 0.0 | 84.14 Neigh | 0.10152 | 0.10152 | 0.10152 | 0.0 | 7.05 Comm | 0.034999 | 0.034999 | 0.034999 | 0.0 | 2.43 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.01 Modify | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 0.06 Other | | 0.09094 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 118 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1740190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740190 -380.69013 -380.69013 -362.21447 28.477102 -644.54703 -470.5735 -380.69013 0 1740200 -380.6905 -380.6905 -42.149236 -6.6378696 -109.23269 -10.577144 -380.6905 0 1740300 -380.69066 -380.69066 25.828216 42.403243 15.433025 19.64838 -380.69066 0 1740400 -380.69066 -380.69066 -0.46588059 0.42599741 1.1563026 -2.9799417 -380.69066 0 1740500 -380.69066 -380.69066 0.10972177 0.28597266 -0.033854788 0.077047446 -380.69066 0 1740600 -380.69066 -380.69066 4.1145191e-05 -4.2720935e-05 -2.1820824e-05 0.00018797733 -380.69066 0 1740700 -380.69066 -380.69066 2.0189537e-07 9.1789733e-07 7.4933454e-07 -1.0615458e-06 -380.69066 0 1740796 -380.69066 -380.69066 -1.3687904e-08 -2.2425685e-08 -1.2300451e-08 -6.3375776e-09 -380.69066 0 Loop time of 1.09417 on 1 procs for 606 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.690126996 -380.690662524 -380.690662524 Force two-norm initial, final = 0.700014 2.47938e-11 Force max component initial, final = 0.562524 1.95637e-11 Final line search alpha, max atom move = 1 1.95637e-11 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94691 | 0.94691 | 0.94691 | 0.0 | 86.54 Neigh | 0.051583 | 0.051583 | 0.051583 | 0.0 | 4.71 Comm | 0.025635 | 0.025635 | 0.025635 | 0.0 | 2.34 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00063515 | 0.00063515 | 0.00063515 | 0.0 | 0.06 Other | | 0.06927 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1740796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740796 -380.72037 -380.72037 -194.21264 272.14559 -613.82322 -240.9603 -380.72037 0 1740800 -380.72052 -380.72052 31.184894 32.740956 30.677783 30.135943 -380.72052 0 1740900 -380.72062 -380.72062 3.9591514 2.7711563 4.615796 4.4905017 -380.72062 0 1741000 -380.72062 -380.72062 -0.23745476 -0.55035081 -2.3129704 2.1509569 -380.72062 0 1741100 -380.72062 -380.72062 0.18942056 -0.63951107 0.06735485 1.1404179 -380.72062 0 1741200 -380.72062 -380.72062 0.85453325 0.37777852 0.63056204 1.5552592 -380.72062 0 1741300 -380.72062 -380.72062 -0.0004456754 0.00099475798 -0.0063926199 0.0040608358 -380.72062 0 1741400 -380.72062 -380.72062 8.3951862e-05 0.0018538992 -0.00015051153 -0.0014515321 -380.72062 0 1741500 -380.72062 -380.72062 -2.21854e-07 3.7340462e-06 -6.1294391e-06 1.729831e-06 -380.72062 0 1741600 -380.72062 -380.72062 -9.7125748e-09 -7.8166421e-09 -1.4558647e-08 -6.7624352e-09 -380.72062 0 1741659 -380.72062 -380.72062 1.6089598e-09 2.2851576e-09 2.0700541e-09 4.7166777e-10 -380.72062 0 Loop time of 1.5271 on 1 procs for 863 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.720367678 -380.720624383 -380.720624383 Force two-norm initial, final = 0.623259 4.16521e-12 Force max component initial, final = 0.53559 1.99305e-12 Final line search alpha, max atom move = 1 1.99305e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3729 | 1.3729 | 1.3729 | 0.0 | 89.90 Neigh | 0.018764 | 0.018764 | 0.018764 | 0.0 | 1.23 Comm | 0.03376 | 0.03376 | 0.03376 | 0.0 | 2.21 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.00088859 | 0.00088859 | 0.00088859 | 0.0 | 0.06 Other | | 0.1006 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 1741659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741659 -380.72242 -380.72242 -10.322664 519.2295 -535.39741 -14.800077 -380.72242 0 1741700 -380.72263 -380.72263 11.230594 10.511471 5.5439729 17.636338 -380.72263 0 1741800 -380.72263 -380.72263 -0.66819244 -1.483856 0.43792197 -0.95864331 -380.72263 0 1741900 -380.72263 -380.72263 -0.74543656 -0.8772435 -0.37309747 -0.98596872 -380.72263 0 1742000 -380.72263 -380.72263 0.47373554 -0.36576231 0.97405509 0.81291383 -380.72263 0 1742100 -380.72263 -380.72263 0.051820783 0.13640221 -0.039213165 0.058273299 -380.72263 0 1742189 -380.72263 -380.72263 -0.028801892 -0.065792061 -0.052646106 0.032032491 -380.72263 0 Loop time of 0.912638 on 1 procs for 530 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.72241689 -380.722629311 -380.722629311 Force two-norm initial, final = 0.650961 7.96963e-05 Force max component initial, final = 0.467103 5.73761e-05 Final line search alpha, max atom move = 1 5.73761e-05 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8315 | 0.8315 | 0.8315 | 0.0 | 91.11 Neigh | 0.0012341 | 0.0012341 | 0.0012341 | 0.0 | 0.14 Comm | 0.019456 | 0.019456 | 0.019456 | 0.0 | 2.13 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 0.05 Other | | 0.05984 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 1742189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742189 -380.69393 -380.69393 154.14869 692.59387 -435.26598 205.11818 -380.69393 0 1742200 -380.69421 -380.69421 -33.782073 -58.143643 -70.436052 27.233475 -380.69421 0 1742300 -380.69423 -380.69423 0.13565471 0.24936514 0.87956603 -0.72196705 -380.69423 0 1742400 -380.69423 -380.69423 -0.21568073 -0.24746446 -0.2317445 -0.16783325 -380.69423 0 1742500 -380.69423 -380.69423 -0.023513603 -0.054793735 -0.024478033 0.0087309596 -380.69423 0 1742600 -380.69423 -380.69423 0.005585981 -0.0037196252 0.010616309 0.0098612588 -380.69423 0 1742700 -380.69423 -380.69423 0.0023954623 0.0034288708 0.0014882767 0.0022692394 -380.69423 0 1742800 -380.69423 -380.69423 0.0016825846 0.00050430414 0.0026544092 0.0018890405 -380.69423 0 1742900 -380.69423 -380.69423 4.7244355e-06 9.7717963e-06 9.4878658e-06 -5.0863555e-06 -380.69423 0 1743000 -380.69423 -380.69423 1.0976119e-07 -1.7346154e-06 1.8860471e-06 1.778519e-07 -380.69423 0 1743100 -380.69423 -380.69423 4.932176e-08 5.5702495e-08 1.9400298e-08 7.2862489e-08 -380.69423 0 1743117 -380.69423 -380.69423 -1.0121464e-08 -1.5924271e-09 -1.2506962e-08 -1.6265004e-08 -380.69423 0 Loop time of 1.6573 on 1 procs for 928 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.693926284 -380.694234709 -380.694234709 Force two-norm initial, final = 0.736256 2.4714e-11 Force max component initial, final = 0.604244 1.41909e-11 Final line search alpha, max atom move = 1 1.41909e-11 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4926 | 1.4926 | 1.4926 | 0.0 | 90.06 Neigh | 0.017879 | 0.017879 | 0.017879 | 0.0 | 1.08 Comm | 0.036051 | 0.036051 | 0.036051 | 0.0 | 2.18 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.00098729 | 0.00098729 | 0.00098729 | 0.0 | 0.06 Other | | 0.1095 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 1743117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1743117 -380.63414 -380.63414 257.09452 720.06424 -336.93597 388.1553 -380.63414 0 1743200 -380.63462 -380.63462 1.1835501 1.1350052 1.1880001 1.2276451 -380.63462 0 1743300 -380.63462 -380.63462 0.69478593 1.7453641 -0.81558895 1.1545827 -380.63462 0 1743400 -380.63463 -380.63463 0.2227351 -0.00081411256 0.40122111 0.2677983 -380.63463 0 1743481 -380.63463 -380.63463 -0.0022609816 -0.0046596631 -0.0099490693 0.0078257875 -380.63463 0 Loop time of 0.687379 on 1 procs for 364 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.634142531 -380.634625099 -380.634625099 Force two-norm initial, final = 0.773479 1.21863e-05 Force max component initial, final = 0.628271 8.68555e-06 Final line search alpha, max atom move = 1 8.68555e-06 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59854 | 0.59854 | 0.59854 | 0.0 | 87.08 Neigh | 0.028061 | 0.028061 | 0.028061 | 0.0 | 4.08 Comm | 0.015818 | 0.015818 | 0.015818 | 0.0 | 2.30 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.01 Modify | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.06 Other | | 0.0445 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 1743481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1743481 -380.54346 -380.54346 283.93088 602.65043 -256.20548 505.34768 -380.54346 0 1743500 -380.54406 -380.54406 36.701751 59.017094 47.950149 3.1380102 -380.54406 0 1743600 -380.54415 -380.54415 1.7369475 -7.0539927 9.4205235 2.8443117 -380.54415 0 1743700 -380.54415 -380.54415 -0.10177147 -0.87166376 0.023842142 0.5425072 -380.54415 0 1743800 -380.54415 -380.54415 -0.13883188 -0.16353679 -0.25175248 -0.0012063663 -380.54415 0 1743900 -380.54415 -380.54415 0.0098788171 0.050812593 -0.1030889 0.081912763 -380.54415 0 1744000 -380.54415 -380.54415 -0.00083074868 0.0023882442 0.0010208033 -0.0059012935 -380.54415 0 1744100 -380.54415 -380.54415 -0.0026456402 -0.0032103842 -0.002484838 -0.0022416985 -380.54415 0 1744200 -380.54415 -380.54415 -0.00012409681 -0.00025513434 -0.00019689717 7.9741072e-05 -380.54415 0 1744300 -380.54415 -380.54415 -3.2809149e-08 -4.2148075e-08 -6.0604772e-08 4.3253994e-09 -380.54415 0 1744400 -380.54415 -380.54415 5.5208939e-10 -3.0823384e-09 1.9335654e-09 2.8050412e-09 -380.54415 0 1744499 -380.54415 -380.54415 -1.7538846e-09 -1.1284284e-09 -2.4714607e-09 -1.6617647e-09 -380.54415 0 Loop time of 1.82573 on 1 procs for 1018 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.543458978 -380.544150257 -380.544150257 Force two-norm initial, final = 0.725387 2.92228e-12 Force max component initial, final = 0.525913 2.15786e-12 Final line search alpha, max atom move = 1 2.15786e-12 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6198 | 1.6198 | 1.6198 | 0.0 | 88.72 Neigh | 0.044705 | 0.044705 | 0.044705 | 0.0 | 2.45 Comm | 0.04091 | 0.04091 | 0.04091 | 0.0 | 2.24 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.01 Modify | 0.0010931 | 0.0010931 | 0.0010931 | 0.0 | 0.06 Other | | 0.119 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 Neighbor list builds = 61 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 : 1744499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744499 -380.42409 -380.42409 244.85765 370.03128 -205.73368 570.27534 -380.42409 0 1744500 -380.42418 -380.42418 -206.83157 -115.02568 -383.47118 -121.99784 -380.42418 0 1744600 -380.42511 -380.42511 -0.8047195 0.37394439 -8.9714805 6.1833776 -380.42511 0 1744700 -380.42511 -380.42511 1.1241824 1.931254 1.2533861 0.18790719 -380.42511 0 1744800 -380.42511 -380.42511 0.097568375 0.20264618 0.34023473 -0.25017579 -380.42511 0 1744900 -380.42511 -380.42511 -0.22089325 -0.21148253 -0.24984744 -0.20134978 -380.42511 0 1745000 -380.42511 -380.42511 0.061123124 0.092422549 0.093499631 -0.0025528073 -380.42511 0 1745100 -380.42511 -380.42511 0.02052492 -0.06471056 0.041921931 0.08436339 -380.42511 0 1745200 -380.42511 -380.42511 0.011368969 0.015095361 0.017689911 0.0013216343 -380.42511 0 1745300 -380.42511 -380.42511 0.00088230203 9.7700781e-06 0.0056834673 -0.0030463312 -380.42511 0 1745400 -380.42511 -380.42511 -5.2722078e-07 5.7542461e-06 5.4961665e-06 -1.2832075e-05 -380.42511 0 1745500 -380.42511 -380.42511 -2.8068552e-06 -1.2326825e-06 -2.4499066e-06 -4.7379764e-06 -380.42511 0 1745524 -380.42511 -380.42511 -1.5211449e-08 3.4708949e-08 1.7052917e-07 -2.5087246e-07 -380.42511 0 Loop time of 1.86579 on 1 procs for 1025 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.424087298 -380.425111247 -380.425111247 Force two-norm initial, final = 0.627566 3.43311e-10 Force max component initial, final = 0.497755 2.18956e-10 Final line search alpha, max atom move = 1 2.18956e-10 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6409 | 1.6409 | 1.6409 | 0.0 | 87.95 Neigh | 0.05996 | 0.05996 | 0.05996 | 0.0 | 3.21 Comm | 0.042561 | 0.042561 | 0.042561 | 0.0 | 2.28 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.01 Modify | 0.0011306 | 0.0011306 | 0.0011306 | 0.0 | 0.06 Other | | 0.121 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 1745524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745524 -380.27985 -380.27985 137.7858 -0.76920338 -202.47749 616.6041 -380.27985 0 1745600 -380.28147 -380.28147 11.586284 55.851079 23.172559 -44.264784 -380.28147 0 1745700 -380.28149 -380.28149 -0.20893952 2.0228127 -0.66896144 -1.9806698 -380.28149 0 1745800 -380.28149 -380.28149 0.0030017358 -0.0058260533 0.016019098 -0.0011878379 -380.28149 0 1745900 -380.28149 -380.28149 0.0011975881 -0.00064488108 0.0023714023 0.0018662432 -380.28149 0 1746000 -380.28149 -380.28149 7.6896241e-08 4.2444056e-07 -3.202625e-07 1.2651066e-07 -380.28149 0 1746100 -380.28149 -380.28149 6.4549457e-09 -9.776806e-09 1.258178e-08 1.6559863e-08 -380.28149 0 1746111 -380.28149 -380.28149 -9.4646727e-09 -1.0359305e-08 -3.2995712e-09 -1.4735142e-08 -380.28149 0 Loop time of 1.071 on 1 procs for 587 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.279850125 -380.281490875 -380.281490875 Force two-norm initial, final = 0.580793 2.52127e-11 Force max component initial, final = 0.538291 1.2861e-11 Final line search alpha, max atom move = 1 1.2861e-11 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91461 | 0.91461 | 0.91461 | 0.0 | 85.40 Neigh | 0.063982 | 0.063982 | 0.063982 | 0.0 | 5.97 Comm | 0.025274 | 0.025274 | 0.025274 | 0.0 | 2.36 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.06 Other | | 0.06638 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5915 ave 5915 max 5915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1746111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746111 -380.11591 -380.11591 40.891145 -351.08561 -194.38975 668.14879 -380.11591 0 1746200 -380.11865 -380.11865 1.0560784 5.4339308 0.19780027 -2.4634958 -380.11865 0 1746300 -380.11866 -380.11866 -0.4207561 -0.19785117 -0.48906871 -0.57534842 -380.11866 0 1746400 -380.11866 -380.11866 -0.013437547 0.011419825 -0.051199777 -0.00053268866 -380.11866 0 1746500 -380.11866 -380.11866 3.3818929e-06 -1.6370085e-06 1.7319083e-05 -5.5363962e-06 -380.11866 0 1746554 -380.11866 -380.11866 1.092279e-06 1.6454727e-06 -2.7191263e-06 4.3504905e-06 -380.11866 0 Loop time of 0.77833 on 1 procs for 443 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.115914007 -380.118659514 -380.118659514 Force two-norm initial, final = 0.699638 4.84857e-09 Force max component initial, final = 0.583377 3.79726e-09 Final line search alpha, max atom move = 1 3.79726e-09 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68142 | 0.68142 | 0.68142 | 0.0 | 87.55 Neigh | 0.029928 | 0.029928 | 0.029928 | 0.0 | 3.85 Comm | 0.017728 | 0.017728 | 0.017728 | 0.0 | 2.28 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.01 Modify | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.06 Other | | 0.0487 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 1746554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746554 -379.94115 -379.94115 45.552144 -470.33355 -110.88873 717.87871 -379.94115 0 1746600 -379.94513 -379.94513 -67.255298 -161.18788 105.99637 -146.57438 -379.94513 0 1746700 -379.94539 -379.94539 -0.97064858 -2.1679256 3.0403606 -3.7843808 -379.94539 0 1746800 -379.94539 -379.94539 1.4379383 -0.73789125 1.5821923 3.469514 -379.94539 0 1746900 -379.94539 -379.94539 0.6014456 0.7067094 -0.089277724 1.1869051 -379.94539 0 1747000 -379.94539 -379.94539 -0.020679708 -0.037192295 -0.016032247 -0.0088145806 -379.94539 0 1747100 -379.94539 -379.94539 -1.6124086e-05 0.00012056416 0.00038233401 -0.00055127042 -379.94539 0 1747200 -379.94539 -379.94539 7.9215986e-06 2.0569659e-05 -1.5856138e-05 1.9051274e-05 -379.94539 0 1747300 -379.94539 -379.94539 -2.3029064e-08 3.5851627e-07 6.9796853e-07 -1.125572e-06 -379.94539 0 1747400 -379.94539 -379.94539 -5.0427311e-08 -9.7359401e-08 1.6287985e-08 -7.0210519e-08 -379.94539 0 1747500 -379.94539 -379.94539 1.4272629e-08 2.1834487e-08 2.3635862e-08 -2.6524628e-09 -379.94539 0 1747563 -379.94539 -379.94539 -2.5969515e-09 -5.6963287e-09 1.0107458e-08 -1.2201984e-08 -379.94539 0 Loop time of 1.80938 on 1 procs for 1009 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.941147548 -379.945394944 -379.945394944 Force two-norm initial, final = 0.781233 1.51112e-11 Force max component initial, final = 0.626888 1.0652e-11 Final line search alpha, max atom move = 1 1.0652e-11 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5894 | 1.5894 | 1.5894 | 0.0 | 87.84 Neigh | 0.061423 | 0.061423 | 0.061423 | 0.0 | 3.39 Comm | 0.041419 | 0.041419 | 0.041419 | 0.0 | 2.29 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.01 Modify | 0.0011034 | 0.0011034 | 0.0011034 | 0.0 | 0.06 Other | | 0.1158 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 Neighbor list builds = 83 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 : 1747563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747563 -379.76758 -379.76758 107.35929 -409.68023 -2.3218969 734.07999 -379.76758 0 1747600 -379.77289 -379.77289 5.521752 5.3471843 12.24852 -1.0304477 -379.77289 0 1747700 -379.77315 -379.77315 1.8501103 -0.3516165 7.4057537 -1.5038063 -379.77315 0 1747800 -379.77315 -379.77315 2.5616693 1.6770554 4.6254976 1.3824548 -379.77315 0 1747900 -379.77315 -379.77315 0.68261784 -0.097239426 0.52822037 1.6168726 -379.77315 0 1748000 -379.77315 -379.77315 -0.52999924 -0.58885879 -0.81869059 -0.18244835 -379.77315 0 1748100 -379.77315 -379.77315 0.011994204 0.23320021 0.11110377 -0.30832137 -379.77315 0 1748200 -379.77315 -379.77315 -0.0049697939 0.013475191 -0.0047760592 -0.023608514 -379.77315 0 1748300 -379.77315 -379.77315 -3.5991008e-05 0.00025219936 -0.00055956595 0.00019939356 -379.77315 0 1748400 -379.77315 -379.77315 -2.9847903e-08 3.758811e-08 -1.1735196e-07 -9.779855e-09 -379.77315 0 1748496 -379.77315 -379.77315 -4.296407e-09 -4.3967211e-09 -2.5000308e-09 -5.9924691e-09 -379.77315 0 Loop time of 1.72496 on 1 procs for 933 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.767584221 -379.773154226 -379.773154226 Force two-norm initial, final = 0.767409 8.61293e-12 Force max component initial, final = 0.641191 5.23308e-12 Final line search alpha, max atom move = 1 5.23308e-12 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4906 | 1.4906 | 1.4906 | 0.0 | 86.41 Neigh | 0.082217 | 0.082217 | 0.082217 | 0.0 | 4.77 Comm | 0.040658 | 0.040658 | 0.040658 | 0.0 | 2.36 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.0010633 | 0.0010633 | 0.0010633 | 0.0 | 0.06 Other | | 0.1102 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 Neighbor list builds = 114 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 : 1748496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748496 -379.6063 -379.6063 158.42402 -290.12702 54.460958 710.93814 -379.6063 0 1748500 -379.60776 -379.60776 -1317.3287 -1381.7127 -1924.9493 -645.32416 -379.60776 0 1748600 -379.61234 -379.61234 -3.0896423 -2.9367287 -4.0804542 -2.2517439 -379.61234 0 1748700 -379.61235 -379.61235 3.0813822 4.9851934 2.7519163 1.5070369 -379.61235 0 1748800 -379.61235 -379.61235 -0.51996313 -1.2672181 -0.87531613 0.58264487 -379.61235 0 1748900 -379.61235 -379.61235 0.19452171 0.14639437 0.0032085626 0.4339622 -379.61235 0 1749000 -379.61235 -379.61235 -0.00057759937 -0.031271139 0.024958466 0.0045798747 -379.61235 0 1749100 -379.61235 -379.61235 0.00071892402 0.00079006301 0.00071932666 0.00064738238 -379.61235 0 1749200 -379.61235 -379.61235 1.6780338e-05 2.2293851e-05 -0.00016567983 0.00019372699 -379.61235 0 1749300 -379.61235 -379.61235 3.0934311e-08 2.4549411e-08 3.0719338e-08 3.7534183e-08 -379.61235 0 1749379 -379.61235 -379.61235 -1.0473881e-08 -7.7863354e-09 -2.0507561e-08 -3.127748e-09 -379.61235 0 Loop time of 1.5715 on 1 procs for 883 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.606297611 -379.612354795 -379.612354795 Force two-norm initial, final = 0.710224 2.00903e-11 Force max component initial, final = 0.621217 1.79244e-11 Final line search alpha, max atom move = 1 1.79244e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3771 | 1.3771 | 1.3771 | 0.0 | 87.63 Neigh | 0.057743 | 0.057743 | 0.057743 | 0.0 | 3.67 Comm | 0.035984 | 0.035984 | 0.035984 | 0.0 | 2.29 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.01 Modify | 0.00094318 | 0.00094318 | 0.00094318 | 0.0 | 0.06 Other | | 0.09953 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 1749379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749379 -379.46457 -379.46457 165.62624 -186.39871 15.476465 667.80098 -379.46457 0 1749400 -379.4691 -379.4691 179.88819 285.29176 100.47488 153.89792 -379.4691 0 1749500 -379.47011 -379.47011 12.312675 14.82691 28.537821 -6.4267049 -379.47011 0 1749600 -379.47013 -379.47013 1.5598927 -0.27150773 -0.29633939 5.2475252 -379.47013 0 1749700 -379.47013 -379.47013 -1.504692 1.7681338 0.33951302 -6.621723 -379.47013 0 1749800 -379.47013 -379.47013 0.10812913 1.028125 -0.23647497 -0.46726266 -379.47013 0 1749881 -379.47013 -379.47013 -0.012988103 -0.031625333 -0.015992399 0.0086534215 -379.47013 0 Loop time of 1.00267 on 1 procs for 502 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.464570888 -379.470130384 -379.470130384 Force two-norm initial, final = 0.641945 3.32119e-05 Force max component initial, final = 0.583809 2.76678e-05 Final line search alpha, max atom move = 1 2.76678e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79314 | 0.79314 | 0.79314 | 0.0 | 79.10 Neigh | 0.12389 | 0.12389 | 0.12389 | 0.0 | 12.36 Comm | 0.026833 | 0.026833 | 0.026833 | 0.0 | 2.68 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.05 Other | | 0.05815 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 Neighbor list builds = 177 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1749881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749881 -379.3461 -379.3461 140.37441 -131.41765 -80.288923 632.8298 -379.3461 0 1749900 -379.34989 -379.34989 -239.53406 -125.22772 -358.91705 -234.45742 -379.34989 0 1750000 -379.3506 -379.3506 2.1830484 13.295536 29.998499 -36.744889 -379.3506 0 1750100 -379.35069 -379.35069 -12.08007 -8.393617 -8.2622201 -19.584374 -379.35069 0 1750200 -379.3507 -379.3507 -8.65043 -10.134782 -10.859952 -4.9565565 -379.3507 0 1750300 -379.35071 -379.35071 -1.2703567 0.2499082 -5.5543821 1.4934038 -379.35071 0 1750400 -379.35071 -379.35071 0.10413534 -0.15761513 0.054914887 0.41510624 -379.35071 0 1750500 -379.35071 -379.35071 -0.16876631 -0.31336184 -0.79647751 0.60354041 -379.35071 0 1750600 -379.35071 -379.35071 0.25643302 0.231962 0.05997149 0.47736558 -379.35071 0 1750700 -379.35071 -379.35071 -0.0015908792 -0.0074584641 -0.020387055 0.023072882 -379.35071 0 1750800 -379.35071 -379.35071 0.0032029883 0.013870718 0.016609961 -0.020871714 -379.35071 0 1750806 -379.35071 -379.35071 0.0099279603 0.004887742 0.011439883 0.013456256 -379.35071 0 Loop time of 1.89597 on 1 procs for 925 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.346101366 -379.350708154 -379.350708154 Force two-norm initial, final = 0.597175 1.60972e-05 Force max component initial, final = 0.553519 1.17686e-05 Final line search alpha, max atom move = 1 1.17686e-05 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4763 | 1.4763 | 1.4763 | 0.0 | 77.86 Neigh | 0.2565 | 0.2565 | 0.2565 | 0.0 | 13.53 Comm | 0.05101 | 0.05101 | 0.05101 | 0.0 | 2.69 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.0009973 | 0.0009973 | 0.0009973 | 0.0 | 0.05 Other | | 0.111 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 Neighbor list builds = 363 Dangerous builds = 218 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1750806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750806 -379.25266 -379.25266 82.363744 -169.80622 -178.71891 595.61636 -379.25266 0 1750900 -379.25598 -379.25598 -28.605152 -21.157395 -32.125207 -32.532853 -379.25598 0 1751000 -379.25602 -379.25602 -7.695621 -5.3013094 -6.405469 -11.380085 -379.25602 0 1751100 -379.25603 -379.25603 -2.5728144 -0.40915599 -2.2197155 -5.0895718 -379.25603 0 1751200 -379.25603 -379.25603 0.38760165 0.58503874 -0.58399461 1.1617608 -379.25603 0 1751300 -379.25603 -379.25603 0.0035635414 -0.010687362 0.010843761 0.010534225 -379.25603 0 1751400 -379.25603 -379.25603 7.3500504e-05 0.00021231436 1.8874279e-05 -1.0687132e-05 -379.25603 0 1751500 -379.25603 -379.25603 1.4395017e-05 2.1626318e-05 9.5006395e-06 1.2058092e-05 -379.25603 0 1751600 -379.25603 -379.25603 1.0267288e-07 -9.1692925e-08 2.0226846e-07 1.974431e-07 -379.25603 0 1751700 -379.25603 -379.25603 1.6291324e-08 6.4400622e-09 2.7000507e-08 1.5433403e-08 -379.25603 0 1751722 -379.25603 -379.25603 8.6466875e-11 -1.2457431e-09 -8.4367163e-10 2.3488153e-09 -379.25603 0 Loop time of 1.69949 on 1 procs for 916 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.252657286 -379.256028017 -379.256028017 Force two-norm initial, final = 0.58066 4.06519e-12 Force max component initial, final = 0.521223 2.05509e-12 Final line search alpha, max atom move = 1 2.05509e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4516 | 1.4516 | 1.4516 | 0.0 | 85.41 Neigh | 0.09925 | 0.09925 | 0.09925 | 0.0 | 5.84 Comm | 0.040201 | 0.040201 | 0.040201 | 0.0 | 2.37 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.00097251 | 0.00097251 | 0.00097251 | 0.0 | 0.06 Other | | 0.1072 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35843 ave 35843 max 35843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35843 Ave neighs/atom = 308.991 Neighbor list builds = 138 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 : 1751722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751722 -379.18301 -379.18301 -33.59844 -380.53295 -220.18005 499.91768 -379.18301 0 1751800 -379.18466 -379.18466 -19.329619 -35.996742 -14.866901 -7.1252138 -379.18466 0 1751900 -379.1848 -379.1848 -0.72420724 -0.22440922 -1.9822114 0.033998909 -379.1848 0 1752000 -379.18481 -379.18481 0.065401512 -0.13535322 0.92530247 -0.59374472 -379.18481 0 1752100 -379.18481 -379.18481 -0.092140651 0.22753304 -0.32512326 -0.17883174 -379.18481 0 1752200 -379.18481 -379.18481 -1.5906301e-06 0.0016915859 0.0043961638 -0.0060925216 -379.18481 0 1752300 -379.18481 -379.18481 -1.9893104e-05 -3.2365464e-05 1.5790854e-06 -2.8892932e-05 -379.18481 0 1752400 -379.18481 -379.18481 -1.6263514e-07 -3.3006208e-07 -8.3517827e-07 6.7733493e-07 -379.18481 0 1752500 -379.18481 -379.18481 1.6010342e-08 -1.4047494e-07 2.1015084e-07 -2.1644877e-08 -379.18481 0 1752551 -379.18481 -379.18481 -2.1087825e-09 -2.7847534e-09 -1.2175215e-09 -2.3240726e-09 -379.18481 0 Loop time of 1.5101 on 1 procs for 829 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.183006512 -379.184805156 -379.184805156 Force two-norm initial, final = 0.589333 5.51745e-12 Force max component initial, final = 0.437655 2.439e-12 Final line search alpha, max atom move = 1 2.439e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3138 | 1.3138 | 1.3138 | 0.0 | 87.00 Neigh | 0.062977 | 0.062977 | 0.062977 | 0.0 | 4.17 Comm | 0.035305 | 0.035305 | 0.035305 | 0.0 | 2.34 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00089598 | 0.00089598 | 0.00089598 | 0.0 | 0.06 Other | | 0.09694 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 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 : 1752551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752551 -379.13287 -379.13287 -139.28738 -563.25651 -205.55203 350.94641 -379.13287 0 1752600 -379.13343 -379.13343 -44.361102 -32.169502 -44.054664 -56.85914 -379.13343 0 1752700 -379.13355 -379.13355 -1.402575 -5.8961893 2.4454834 -0.75701904 -379.13355 0 1752800 -379.13356 -379.13356 1.4209371 2.6123947 0.22404941 1.4263671 -379.13356 0 1752900 -379.13356 -379.13356 -0.80578387 -0.9449767 1.1071377 -2.5795126 -379.13356 0 1753000 -379.13356 -379.13356 0.18244375 0.082487116 0.16668862 0.29815552 -379.13356 0 1753100 -379.13356 -379.13356 0.034956586 0.12388571 -0.029066684 0.010050727 -379.13356 0 1753200 -379.13356 -379.13356 0.0095136418 0.012502041 -0.00017638659 0.016215271 -379.13356 0 1753242 -379.13356 -379.13356 0.0015153636 -0.0092223059 0.0085151955 0.0052532013 -379.13356 0 Loop time of 1.27736 on 1 procs for 691 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.132874034 -379.133556635 -379.133556635 Force two-norm initial, final = 0.609859 1.98174e-05 Force max component initial, final = 0.493215 8.07831e-06 Final line search alpha, max atom move = 1 8.07831e-06 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0953 | 1.0953 | 1.0953 | 0.0 | 85.75 Neigh | 0.068995 | 0.068995 | 0.068995 | 0.0 | 5.40 Comm | 0.030377 | 0.030377 | 0.030377 | 0.0 | 2.38 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.02 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.06 Other | | 0.08167 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1753242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753242 -379.10208 -379.10208 -121.8806 -432.01705 -147.49076 213.86601 -379.10208 0 1753300 -379.1023 -379.1023 -16.754645 -19.487897 -13.259381 -17.516656 -379.1023 0 1753400 -379.10232 -379.10232 -2.9466009 -6.2807225 -8.3472335 5.7881532 -379.10232 0 1753500 -379.10232 -379.10232 -0.079380311 -0.59169443 0.52842785 -0.17487435 -379.10232 0 1753600 -379.10232 -379.10232 -0.15200324 -0.168499 -0.08818382 -0.1993269 -379.10232 0 1753700 -379.10232 -379.10232 -0.12773057 -0.13770678 -0.081909486 -0.16357545 -379.10232 0 1753713 -379.10232 -379.10232 0.0020963774 0.0032311962 -0.0023190454 0.0053769816 -379.10232 0 Loop time of 0.856146 on 1 procs for 471 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.102084825 -379.102322412 -379.102322412 Force two-norm initial, final = 0.441992 1.14639e-05 Force max component initial, final = 0.37831 4.70742e-06 Final line search alpha, max atom move = 1 4.70742e-06 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72695 | 0.72695 | 0.72695 | 0.0 | 84.91 Neigh | 0.05426 | 0.05426 | 0.05426 | 0.0 | 6.34 Comm | 0.020682 | 0.020682 | 0.020682 | 0.0 | 2.42 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00048661 | 0.00048661 | 0.00048661 | 0.0 | 0.06 Other | | 0.05365 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1753713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753713 -379.09312 -379.09312 -38.872424 -122.21389 -59.098301 64.694915 -379.09312 0 1753800 -379.09317 -379.09317 -0.35608497 -3.5995978 1.6083408 0.92300208 -379.09317 0 1753900 -379.09317 -379.09317 -1.0463655 -0.87007133 -1.1127207 -1.1563045 -379.09317 0 1754000 -379.09317 -379.09317 0.37133127 0.31293574 0.36213871 0.43891937 -379.09317 0 1754100 -379.09317 -379.09317 0.00051929971 0.024012521 -0.020359537 -0.0020950853 -379.09317 0 1754200 -379.09317 -379.09317 0.00046687763 0.00081736269 0.00070363565 -0.00012036546 -379.09317 0 1754300 -379.09317 -379.09317 1.0404923e-05 3.0642585e-05 1.5834485e-05 -1.5262301e-05 -379.09317 0 1754394 -379.09317 -379.09317 1.290416e-06 2.3451751e-08 1.8837232e-06 1.9640732e-06 -379.09317 0 Loop time of 1.18461 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 = -379.093123981 -379.093172882 -379.093172882 Force two-norm initial, final = 0.132117 6.35344e-09 Force max component initial, final = 0.107019 1.71975e-09 Final line search alpha, max atom move = 1 1.71975e-09 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0405 | 1.0405 | 1.0405 | 0.0 | 87.84 Neigh | 0.039208 | 0.039208 | 0.039208 | 0.0 | 3.31 Comm | 0.027224 | 0.027224 | 0.027224 | 0.0 | 2.30 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.06 Other | | 0.07678 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5946 ave 5946 max 5946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 308.983 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 : 1754394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754394 -379.10693 -379.10693 52.273859 228.94092 38.546273 -110.66561 -379.10693 0 1754400 -379.10697 -379.10697 125.85427 65.277761 155.73184 156.55322 -379.10697 0 1754500 -379.10702 -379.10702 1.3484261 -1.737753 -0.13089536 5.9139266 -379.10702 0 1754600 -379.10703 -379.10703 2.936039 4.3573148 4.8108181 -0.36001598 -379.10703 0 1754700 -379.10703 -379.10703 -2.4277923 -3.5496624 -2.6582672 -1.0754472 -379.10703 0 1754800 -379.10703 -379.10703 0.56924596 0.73585409 0.43422367 0.53766012 -379.10703 0 1754900 -379.10703 -379.10703 -0.047711364 -0.042261313 -0.043624626 -0.057248153 -379.10703 0 1755000 -379.10703 -379.10703 0.0079364359 0.027590253 0.0092526997 -0.013033645 -379.10703 0 1755100 -379.10703 -379.10703 -0.0064405448 -0.0065897693 -0.0064897222 -0.0062421429 -379.10703 0 1755200 -379.10703 -379.10703 -6.3154628e-06 -6.3872329e-06 -6.4393917e-06 -6.1197638e-06 -379.10703 0 1755300 -379.10703 -379.10703 6.8480446e-08 5.1592193e-08 6.5960108e-08 8.7889038e-08 -379.10703 0 1755400 -379.10703 -379.10703 -5.7350213e-09 1.3080163e-08 3.7398305e-09 -3.4025057e-08 -379.10703 0 1755439 -379.10703 -379.10703 4.4853051e-09 2.3679992e-09 3.8136674e-09 7.2742486e-09 -379.10703 0 Loop time of 1.804 on 1 procs for 1045 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.106934587 -379.107029823 -379.107029823 Force two-norm initial, final = 0.225688 7.84036e-12 Force max component initial, final = 0.200475 6.3705e-12 Final line search alpha, max atom move = 1 6.3705e-12 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6245 | 1.6245 | 1.6245 | 0.0 | 90.05 Neigh | 0.016754 | 0.016754 | 0.016754 | 0.0 | 0.93 Comm | 0.040146 | 0.040146 | 0.040146 | 0.0 | 2.23 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.01 Modify | 0.0011165 | 0.0011165 | 0.0011165 | 0.0 | 0.06 Other | | 0.1212 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 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 : 1755439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755439 -379.14264 -379.14264 103.51629 497.73026 121.64401 -308.82539 -379.14264 0 1755500 -379.14307 -379.14307 34.070503 81.376283 -3.3677003 24.202926 -379.14307 0 1755600 -379.1431 -379.1431 -0.29556373 2.6469662 -0.53450519 -2.9991522 -379.1431 0 1755700 -379.1431 -379.1431 0.75657173 0.86527302 3.8702651 -2.4658229 -379.1431 0 1755800 -379.1431 -379.1431 -1.1662397 -1.8468427 -2.2758192 0.62394288 -379.1431 0 1755900 -379.1431 -379.1431 -0.0057044412 -0.015957535 -0.0084848291 0.0073290405 -379.1431 0 1755993 -379.1431 -379.1431 0.00064250872 0.0036318261 0.0031845818 -0.0048888818 -379.1431 0 Loop time of 1.02835 on 1 procs for 554 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.142640288 -379.143101325 -379.143101325 Force two-norm initial, final = 0.524865 7.13681e-06 Force max component initial, final = 0.435846 4.28219e-06 Final line search alpha, max atom move = 1 4.28219e-06 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87173 | 0.87173 | 0.87173 | 0.0 | 84.77 Neigh | 0.06503 | 0.06503 | 0.06503 | 0.0 | 6.32 Comm | 0.025109 | 0.025109 | 0.025109 | 0.0 | 2.44 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00056934 | 0.00056934 | 0.00056934 | 0.0 | 0.06 Other | | 0.0658 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 Neighbor list builds = 88 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1755993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755993 -379.19905 -379.19905 59.96751 542.4192 172.90632 -535.42299 -379.19905 0 1756000 -379.19983 -379.19983 -46.895677 -38.266097 -35.926841 -66.494093 -379.19983 0 1756100 -379.20048 -379.20048 -3.7811252 3.4550031 -4.4066777 -10.391701 -379.20048 0 1756200 -379.20049 -379.20049 6.2317642 6.3421529 5.9556728 6.3974668 -379.20049 0 1756300 -379.2005 -379.2005 -3.3537635 -5.3888319 -0.69479499 -3.9776636 -379.2005 0 1756400 -379.2005 -379.2005 0.069062552 0.048723835 0.029269058 0.12919476 -379.2005 0 1756500 -379.2005 -379.2005 0.013316348 0.020529935 0.01165867 0.0077604401 -379.2005 0 1756600 -379.2005 -379.2005 0.00037609044 7.9250231e-05 0.00037044592 0.00067857517 -379.2005 0 1756700 -379.2005 -379.2005 8.4557669e-06 8.0586914e-06 9.2278409e-06 8.0807684e-06 -379.2005 0 1756800 -379.2005 -379.2005 -1.3689811e-07 -2.8430835e-07 2.2215791e-08 -1.4860176e-07 -379.2005 0 1756900 -379.2005 -379.2005 -1.5978337e-08 -1.6872613e-08 -2.200367e-08 -9.0587291e-09 -379.2005 0 1756948 -379.2005 -379.2005 -1.2030536e-09 -5.3786122e-10 -8.1222601e-09 5.0509604e-09 -379.2005 0 Loop time of 1.71215 on 1 procs for 955 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.199054686 -379.200496493 -379.200496493 Force two-norm initial, final = 0.687273 8.69052e-12 Force max component initial, final = 0.474967 7.11094e-12 Final line search alpha, max atom move = 1 7.11094e-12 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4768 | 1.4768 | 1.4768 | 0.0 | 86.26 Neigh | 0.083364 | 0.083364 | 0.083364 | 0.0 | 4.87 Comm | 0.040696 | 0.040696 | 0.040696 | 0.0 | 2.38 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.0010259 | 0.0010259 | 0.0010259 | 0.0 | 0.06 Other | | 0.11 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 Neighbor list builds = 118 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 : 1756948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756948 -379.27881 -379.27881 -112.33533 276.80787 185.7376 -799.55146 -379.27881 0 1757000 -379.28173 -379.28173 -118.49612 -137.95753 -100.17399 -117.35684 -379.28173 0 1757100 -379.28246 -379.28246 -0.90111432 -0.59433865 -34.921643 32.812639 -379.28246 0 1757200 -379.28248 -379.28248 1.0393756 1.5765875 -0.24574015 1.7872795 -379.28248 0 1757300 -379.28249 -379.28249 -3.0032125 -3.0274959 -1.2201739 -4.7619678 -379.28249 0 1757400 -379.28249 -379.28249 0.15994368 -0.0039987717 0.31285835 0.17097147 -379.28249 0 1757500 -379.28249 -379.28249 0.28810849 0.33586872 0.083966964 0.44448979 -379.28249 0 1757600 -379.28249 -379.28249 0.13430158 0.04688401 0.272404 0.083616726 -379.28249 0 1757700 -379.28249 -379.28249 0.0034362897 0.012047525 -0.021101668 0.019363013 -379.28249 0 1757800 -379.28249 -379.28249 -2.8222489e-05 9.5757313e-05 2.5424267e-05 -0.00020584905 -379.28249 0 1757900 -379.28249 -379.28249 1.0293812e-05 9.6276279e-06 1.16752e-05 9.5786083e-06 -379.28249 0 1758000 -379.28249 -379.28249 -9.5568057e-08 -5.8539145e-07 2.1137704e-07 8.7310245e-08 -379.28249 0 1758100 -379.28249 -379.28249 1.6844387e-09 9.3933916e-10 2.5823643e-09 1.5316126e-09 -379.28249 0 1758194 -379.28249 -379.28249 -6.7953969e-10 9.0197865e-11 -1.1338643e-09 -9.9495258e-10 -379.28249 0 Loop time of 2.25816 on 1 procs for 1246 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.278812806 -379.28248733 -379.28248733 Force two-norm initial, final = 0.767452 1.79046e-12 Force max component initial, final = 0.700016 9.92193e-13 Final line search alpha, max atom move = 1 9.92193e-13 Iterations, force evaluations = 1246 2492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.928 | 1.928 | 1.928 | 0.0 | 85.38 Neigh | 0.12827 | 0.12827 | 0.12827 | 0.0 | 5.68 Comm | 0.054728 | 0.054728 | 0.054728 | 0.0 | 2.42 Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.01 Modify | 0.0013173 | 0.0013173 | 0.0013173 | 0.0 | 0.06 Other | | 0.1456 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35810 ave 35810 max 35810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35810 Ave neighs/atom = 308.707 Neighbor list builds = 180 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 : 1758194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758194 -379.38904 -379.38904 -257.4993 50.174375 154.76299 -977.43527 -379.38904 0 1758200 -379.39215 -379.39215 202.14349 393.6587 73.663041 139.10874 -379.39215 0 1758300 -379.3947 -379.3947 0.98997232 23.791136 20.527287 -41.348506 -379.3947 0 1758400 -379.3948 -379.3948 4.4102045 -0.89634931 6.4227641 7.7041986 -379.3948 0 1758500 -379.39481 -379.39481 -2.4108877 -3.2590679 -4.9789702 1.0053751 -379.39481 0 1758600 -379.39481 -379.39481 0.010366219 -0.11251794 -0.056831689 0.20044828 -379.39481 0 1758700 -379.39481 -379.39481 -0.0017449197 0.011770467 -0.011468024 -0.0055372027 -379.39481 0 1758800 -379.39481 -379.39481 0.0041749422 0.024219697 -0.013380431 0.0016855605 -379.39481 0 1758900 -379.39481 -379.39481 0.00044196339 0.0019707219 0.00043507031 -0.0010799021 -379.39481 0 1758954 -379.39481 -379.39481 0.0057662468 0.009636222 0.0025655391 0.0050969792 -379.39481 0 Loop time of 1.38185 on 1 procs for 760 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.389041259 -379.394810306 -379.394810306 Force two-norm initial, final = 0.883838 9.8506e-06 Force max component initial, final = 0.855406 8.42821e-06 Final line search alpha, max atom move = 1 8.42821e-06 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1753 | 1.1753 | 1.1753 | 0.0 | 85.05 Neigh | 0.083379 | 0.083379 | 0.083379 | 0.0 | 6.03 Comm | 0.033732 | 0.033732 | 0.033732 | 0.0 | 2.44 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.06 Other | | 0.08843 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 Neighbor list builds = 122 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 : 1758954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758954 -379.53098 -379.53098 -301.5192 32.891305 73.749425 -1011.1983 -379.53098 0 1759000 -379.53694 -379.53694 -19.670449 -48.212506 -66.604975 55.806135 -379.53694 0 1759100 -379.53725 -379.53725 -2.503315 -3.2770413 -4.1353162 -0.097587608 -379.53725 0 1759200 -379.53726 -379.53726 -1.6742782 -1.8624392 0.57556463 -3.7359599 -379.53726 0 1759300 -379.53726 -379.53726 -1.7065762 -2.4032649 0.070995166 -2.787459 -379.53726 0 1759400 -379.53726 -379.53726 -0.34698808 -0.34283789 -0.2086708 -0.48945555 -379.53726 0 1759500 -379.53726 -379.53726 0.047793609 -0.1662953 0.30640636 0.0032697633 -379.53726 0 1759600 -379.53726 -379.53726 -0.033298034 -0.036239888 0.039178477 -0.10283269 -379.53726 0 1759700 -379.53726 -379.53726 -0.00066287091 -0.0019302236 -0.0024862264 0.0024278373 -379.53726 0 1759800 -379.53726 -379.53726 4.8040069e-05 7.7774638e-05 3.2621576e-05 3.3723992e-05 -379.53726 0 1759900 -379.53726 -379.53726 -1.9698492e-08 -1.8032973e-08 -2.1685801e-08 -1.9376701e-08 -379.53726 0 1759923 -379.53726 -379.53726 3.2492995e-09 1.1858317e-09 -5.5890597e-09 1.4151127e-08 -379.53726 0 Loop time of 1.73092 on 1 procs for 969 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.530981582 -379.537258063 -379.537258063 Force two-norm initial, final = 0.91159 1.56593e-11 Force max component initial, final = 0.88448 1.23793e-11 Final line search alpha, max atom move = 1 1.23793e-11 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5199 | 1.5199 | 1.5199 | 0.0 | 87.81 Neigh | 0.053384 | 0.053384 | 0.053384 | 0.0 | 3.08 Comm | 0.040367 | 0.040367 | 0.040367 | 0.0 | 2.33 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.0010126 | 0.0010126 | 0.0010126 | 0.0 | 0.06 Other | | 0.116 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 Neighbor list builds = 71 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1759923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1759923 -379.69764 -379.69764 -279.96723 131.23051 -9.9867785 -961.14543 -379.69764 0 1760000 -379.70348 -379.70348 13.613258 14.780778 39.182313 -13.123315 -379.70348 0 1760100 -379.70357 -379.70357 -0.25672409 -1.0211485 2.5935595 -2.3425833 -379.70357 0 1760200 -379.70357 -379.70357 0.93898258 1.9485957 1.3643813 -0.49602928 -379.70357 0 1760300 -379.70358 -379.70358 0.7337481 0.7643707 0.51080915 0.92606445 -379.70358 0 1760400 -379.70358 -379.70358 -0.024178206 -0.041774038 -0.13778916 0.10702858 -379.70358 0 1760500 -379.70358 -379.70358 0.0008369587 -0.0012843983 -0.002109936 0.0059052104 -379.70358 0 1760600 -379.70358 -379.70358 0.00018431057 0.0001454577 0.00018494727 0.00022252673 -379.70358 0 1760700 -379.70358 -379.70358 7.5798293e-08 2.3518296e-07 1.0976547e-07 -1.1755355e-07 -379.70358 0 1760800 -379.70358 -379.70358 -1.4675872e-08 -1.4338362e-08 -1.7451785e-08 -1.223747e-08 -379.70358 0 1760849 -379.70358 -379.70358 1.0164319e-09 1.0267619e-09 1.7320767e-09 2.9045707e-10 -379.70358 0 Loop time of 1.65877 on 1 procs for 926 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.697638423 -379.703576487 -379.703576487 Force two-norm initial, final = 0.879302 2.5529e-12 Force max component initial, final = 0.840291 1.51382e-12 Final line search alpha, max atom move = 1 1.51382e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4218 | 1.4218 | 1.4218 | 0.0 | 85.71 Neigh | 0.086679 | 0.086679 | 0.086679 | 0.0 | 5.23 Comm | 0.040334 | 0.040334 | 0.040334 | 0.0 | 2.43 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.00099564 | 0.00099564 | 0.00099564 | 0.0 | 0.06 Other | | 0.1088 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 Neighbor list builds = 124 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 : 1760849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760849 -379.87874 -379.87874 -225.22669 274.3109 -52.948267 -897.04272 -379.87874 0 1760900 -379.88394 -379.88394 -32.083991 -16.133961 -56.507314 -23.610699 -379.88394 0 1761000 -379.8841 -379.8841 -6.6551405 -10.16072 -5.521781 -4.2829202 -379.8841 0 1761100 -379.8841 -379.8841 -0.20312821 -2.9863488 2.3042938 0.072670317 -379.8841 0 1761200 -379.8841 -379.8841 0.39468757 -0.026697192 0.48743768 0.72332221 -379.8841 0 1761300 -379.8841 -379.8841 0.034913625 0.1924943 0.11640911 -0.20416253 -379.8841 0 1761400 -379.8841 -379.8841 0.19711099 0.18372998 0.25023454 0.15736845 -379.8841 0 1761500 -379.8841 -379.8841 0.052393178 -0.041185577 0.043903329 0.15446178 -379.8841 0 1761600 -379.8841 -379.8841 0.0027091861 0.020027195 -0.030006366 0.018106728 -379.8841 0 1761700 -379.8841 -379.8841 -1.1675411e-06 -0.00017220501 0.00017098298 -2.2805976e-06 -379.8841 0 1761800 -379.8841 -379.8841 -8.4189683e-09 -7.0587298e-08 -1.8968555e-08 6.4298949e-08 -379.8841 0 1761811 -379.8841 -379.8841 7.5321883e-09 7.685675e-09 3.9602565e-08 -2.4691675e-08 -379.8841 0 Loop time of 1.66321 on 1 procs for 962 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.87873675 -379.88410428 -379.88410428 Force two-norm initial, final = 0.855369 1.01883e-10 Force max component initial, final = 0.783953 3.46056e-11 Final line search alpha, max atom move = 1 3.46056e-11 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4638 | 1.4638 | 1.4638 | 0.0 | 88.01 Neigh | 0.048477 | 0.048477 | 0.048477 | 0.0 | 2.91 Comm | 0.038813 | 0.038813 | 0.038813 | 0.0 | 2.33 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.02 Modify | 0.0010002 | 0.0010002 | 0.0010002 | 0.0 | 0.06 Other | | 0.1108 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 1761811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761811 -380.06282 -380.06282 -168.26308 400.01335 -21.644413 -883.15818 -380.06282 0 1761900 -380.06759 -380.06759 25.548136 20.173065 30.90409 25.567253 -380.06759 0 1762000 -380.06763 -380.06763 -0.44031335 -3.1715807 -0.59215912 2.4427997 -380.06763 0 1762100 -380.06763 -380.06763 -0.18215874 -0.37675501 -0.95341344 0.78369222 -380.06763 0 1762200 -380.06763 -380.06763 -0.010581504 0.094137308 -0.13687096 0.010989144 -380.06763 0 1762300 -380.06763 -380.06763 -0.0003596543 0.0009337823 -0.0027353763 0.00072263107 -380.06763 0 1762400 -380.06763 -380.06763 -3.0215335e-06 3.0627827e-05 5.5827609e-06 -4.5275189e-05 -380.06763 0 1762423 -380.06763 -380.06763 1.0751984e-05 1.5069028e-05 2.2672695e-06 1.4919656e-05 -380.06763 0 Loop time of 1.10588 on 1 procs for 612 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.0628167 -380.067630882 -380.067630882 Force two-norm initial, final = 0.8787 1.86706e-08 Force max component initial, final = 0.771615 1.31584e-08 Final line search alpha, max atom move = 1 1.31584e-08 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93999 | 0.93999 | 0.93999 | 0.0 | 85.00 Neigh | 0.066248 | 0.066248 | 0.066248 | 0.0 | 5.99 Comm | 0.026967 | 0.026967 | 0.026967 | 0.0 | 2.44 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.06 Other | | 0.07189 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 Neighbor list builds = 96 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1762423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762423 -380.23907 -380.23907 -159.13108 424.73279 52.456294 -954.58232 -380.23907 0 1762500 -380.24343 -380.24343 -3.301734 -8.6416831 1.2341519 -2.4976709 -380.24343 0 1762600 -380.24347 -380.24347 0.30555579 0.17430535 0.070344351 0.67201767 -380.24347 0 1762700 -380.24347 -380.24347 -0.057211273 -0.5249556 0.18873109 0.1645907 -380.24347 0 1762744 -380.24347 -380.24347 -0.0037740067 -0.0019624602 -0.0028396729 -0.0065198869 -380.24347 0 Loop time of 0.572646 on 1 procs for 321 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.239074018 -380.243471616 -380.243471616 Force two-norm initial, final = 0.939193 2.3744e-05 Force max component initial, final = 0.833872 5.69749e-06 Final line search alpha, max atom move = 1 5.69749e-06 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48495 | 0.48495 | 0.48495 | 0.0 | 84.69 Neigh | 0.035866 | 0.035866 | 0.035866 | 0.0 | 6.26 Comm | 0.014303 | 0.014303 | 0.014303 | 0.0 | 2.50 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.06 Other | | 0.03714 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35982 ave 35982 max 35982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35982 Ave neighs/atom = 310.19 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 : 1762744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762744 -380.39856 -380.39856 -207.93673 260.11746 103.37151 -987.29915 -380.39856 0 1762800 -380.40201 -380.40201 2.6578066 -12.672908 5.466249 15.180079 -380.40201 0 1762900 -380.4021 -380.4021 2.6119726 -0.69059685 5.5143999 3.0121147 -380.4021 0 1763000 -380.4021 -380.4021 0.34219464 -0.74601752 0.49395796 1.2786435 -380.4021 0 1763100 -380.4021 -380.4021 0.010843904 0.024321601 -0.038563278 0.04677339 -380.4021 0 1763200 -380.4021 -380.4021 0.0034921889 0.0024711844 0.0051620612 0.0028433211 -380.4021 0 1763300 -380.4021 -380.4021 0.00011460248 6.2789127e-05 6.9354415e-05 0.00021166389 -380.4021 0 1763400 -380.4021 -380.4021 3.6990584e-06 7.7787152e-06 -8.879826e-07 4.2064427e-06 -380.4021 0 1763500 -380.4021 -380.4021 9.2878485e-08 1.1241849e-07 7.3471163e-08 9.2745805e-08 -380.4021 0 1763529 -380.4021 -380.4021 -2.6282141e-08 -4.1569029e-08 -1.2887442e-08 -2.4389953e-08 -380.4021 0 Loop time of 1.33439 on 1 procs for 785 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.398564852 -380.402103624 -380.402103624 Force two-norm initial, final = 0.916232 4.37134e-11 Force max component initial, final = 0.862338 3.62916e-11 Final line search alpha, max atom move = 1 3.62916e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1649 | 1.1649 | 1.1649 | 0.0 | 87.29 Neigh | 0.0498 | 0.0498 | 0.0498 | 0.0 | 3.73 Comm | 0.031771 | 0.031771 | 0.031771 | 0.0 | 2.38 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.01 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.06 Other | | 0.087 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35986 ave 35986 max 35986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35986 Ave neighs/atom = 310.224 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 : 1763529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763529 -380.53393 -380.53393 -301.49021 -104.9369 91.611332 -891.14506 -380.53393 0 1763600 -380.53619 -380.53619 10.047488 -0.28436899 -7.5882724 38.015106 -380.53619 0 1763700 -380.53623 -380.53623 6.2102251 5.6700385 4.4795283 8.4811085 -380.53623 0 1763800 -380.53623 -380.53623 -0.19445038 -2.1618638 -1.484768 3.0632807 -380.53623 0 1763900 -380.53623 -380.53623 0.0077702512 0.052667673 -0.098845242 0.069488323 -380.53623 0 1764000 -380.53623 -380.53623 0.036672838 0.20013835 0.038506058 -0.1286259 -380.53623 0 1764100 -380.53623 -380.53623 -0.0049388976 -0.0027256443 -0.0025730483 -0.0095180001 -380.53623 0 1764200 -380.53623 -380.53623 -0.00010880557 -9.7131841e-05 -0.00033510826 0.00010582339 -380.53623 0 1764300 -380.53623 -380.53623 1.5675835e-07 2.2788576e-07 2.669663e-07 -2.4577012e-08 -380.53623 0 1764400 -380.53623 -380.53623 -3.2074178e-09 1.5119198e-08 -1.6344826e-08 -8.3966257e-09 -380.53623 0 1764468 -380.53623 -380.53623 1.9914204e-08 -7.2851828e-09 1.2921613e-08 5.4106181e-08 -380.53623 0 Loop time of 1.61397 on 1 procs for 939 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.533926876 -380.536230257 -380.536230257 Force two-norm initial, final = 0.802182 5.21741e-11 Force max component initial, final = 0.778248 4.72612e-11 Final line search alpha, max atom move = 1 4.72612e-11 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3979 | 1.3979 | 1.3979 | 0.0 | 86.61 Neigh | 0.069985 | 0.069985 | 0.069985 | 0.0 | 4.34 Comm | 0.039244 | 0.039244 | 0.039244 | 0.0 | 2.43 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00096178 | 0.00096178 | 0.00096178 | 0.0 | 0.06 Other | | 0.1057 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36022 ave 36022 max 36022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36022 Ave neighs/atom = 310.534 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 : 1764468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1764468 -380.6403 -380.6403 -352.91952 -441.79435 96.862187 -713.82641 -380.6403 0 1764500 -380.64146 -380.64146 -3.1732376 56.687549 -13.294187 -52.913075 -380.64146 0 1764600 -380.6416 -380.6416 -4.7310823 -4.3868286 -1.3846756 -8.4217426 -380.6416 0 1764700 -380.64161 -380.64161 -0.045433833 1.4937716 0.70139224 -2.3314653 -380.64161 0 1764800 -380.64161 -380.64161 -2.4499385 -2.632205 -1.7648394 -2.9527712 -380.64161 0 1764900 -380.64161 -380.64161 -0.031815454 -0.014066059 -0.09575212 0.014371816 -380.64161 0 1765000 -380.64161 -380.64161 -0.17265898 -0.20128107 -0.1448177 -0.17187818 -380.64161 0 1765100 -380.64161 -380.64161 -0.031065572 -0.042725887 -0.034148332 -0.016322498 -380.64161 0 1765200 -380.64161 -380.64161 -0.071870089 -0.23151052 -0.039917102 0.055817349 -380.64161 0 1765300 -380.64161 -380.64161 -0.00042238962 -0.0006228421 0.00091769334 -0.0015620201 -380.64161 0 1765400 -380.64161 -380.64161 -1.5371781e-05 -1.9926874e-05 -3.1417505e-06 -2.3046717e-05 -380.64161 0 1765500 -380.64161 -380.64161 -5.2196299e-09 1.9217027e-08 -5.8342548e-08 2.3466631e-08 -380.64161 0 1765548 -380.64161 -380.64161 -7.5690986e-09 -1.1348678e-08 3.8576091e-09 -1.5216227e-08 -380.64161 0 Loop time of 1.86411 on 1 procs for 1080 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.640298341 -380.64160826 -380.64160826 Force two-norm initial, final = 0.745748 1.79546e-11 Force max component initial, final = 0.623275 1.32866e-11 Final line search alpha, max atom move = 1 1.32866e-11 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.65 | 1.65 | 1.65 | 0.0 | 88.52 Neigh | 0.043677 | 0.043677 | 0.043677 | 0.0 | 2.34 Comm | 0.043093 | 0.043093 | 0.043093 | 0.0 | 2.31 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.0010943 | 0.0010943 | 0.0010943 | 0.0 | 0.06 Other | | 0.126 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36070 ave 36070 max 36070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36070 Ave neighs/atom = 310.948 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 : 1765548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1765548 -380.71588 -380.71588 -334.21586 -631.02066 152.69999 -524.32691 -380.71588 0 1765600 -380.71657 -380.71657 -12.55685 -15.250167 -4.1283053 -18.292079 -380.71657 0 1765700 -380.71662 -380.71662 0.6380816 3.8302477 -1.9512283 0.035225336 -380.71662 0 1765800 -380.71662 -380.71662 0.038235142 0.036256018 0.030058808 0.048390599 -380.71662 0 1765866 -380.71662 -380.71662 -0.0017172248 -0.0012513478 -0.00026819938 -0.0036321274 -380.71662 0 Loop time of 0.622795 on 1 procs for 318 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.715884169 -380.716617236 -380.716617236 Force two-norm initial, final = 0.731917 9.64831e-06 Force max component initial, final = 0.550847 3.17051e-06 Final line search alpha, max atom move = 1 3.17051e-06 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49761 | 0.49761 | 0.49761 | 0.0 | 79.90 Neigh | 0.069623 | 0.069623 | 0.069623 | 0.0 | 11.18 Comm | 0.016548 | 0.016548 | 0.016548 | 0.0 | 2.66 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00030732 | 0.00030732 | 0.00030732 | 0.0 | 0.05 Other | | 0.03865 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 100 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 : 1765866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1765866 -380.7619 -380.7619 -267.66038 -699.06852 237.52261 -341.43524 -380.7619 0 1765900 -380.76229 -380.76229 -11.858714 -19.682748 -10.159687 -5.7337068 -380.76229 0 1766000 -380.76232 -380.76232 -4.4221577 -1.8000851 -5.0690527 -6.3973354 -380.76232 0 1766100 -380.76232 -380.76232 0.26989461 0.84784719 0.62489184 -0.6630552 -380.76232 0 1766200 -380.76232 -380.76232 0.093259047 0.023611137 0.089863809 0.1663022 -380.76232 0 1766300 -380.76232 -380.76232 -0.00049990974 -0.00030970577 -0.00069211405 -0.0004979094 -380.76232 0 1766400 -380.76232 -380.76232 -5.194778e-06 -8.0521508e-06 1.1742224e-07 -7.6496054e-06 -380.76232 0 1766454 -380.76232 -380.76232 1.9043041e-09 4.8408078e-07 -9.6461539e-07 4.8624752e-07 -380.76232 0 Loop time of 1.04075 on 1 procs for 588 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.761897138 -380.762320333 -380.762320333 Force two-norm initial, final = 0.711244 2.049e-09 Force max component initial, final = 0.610111 8.41434e-10 Final line search alpha, max atom move = 1 8.41434e-10 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91 | 0.91 | 0.91 | 0.0 | 87.44 Neigh | 0.035959 | 0.035959 | 0.035959 | 0.0 | 3.46 Comm | 0.024492 | 0.024492 | 0.024492 | 0.0 | 2.35 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.06 Other | | 0.06953 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 48 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1766454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1766454 -380.78068 -380.78068 -133.66935 -597.984 342.65202 -145.67606 -380.78068 0 1766500 -380.78089 -380.78089 0.24826054 0.21942042 0.044442709 0.4809185 -380.78089 0 1766600 -380.7809 -380.7809 -0.95200503 -1.923828 -0.46513294 -0.46705411 -380.7809 0 1766700 -380.7809 -380.7809 0.055291375 0.78940815 -0.085119966 -0.53841406 -380.7809 0 1766800 -380.7809 -380.7809 0.26162606 -0.1416852 0.1126839 0.81387949 -380.7809 0 1766900 -380.7809 -380.7809 -0.0062193822 -0.011709958 -0.01381304 0.0068648516 -380.7809 0 1767000 -380.7809 -380.7809 -0.02108826 -0.015579542 -0.022385017 -0.025300221 -380.7809 0 1767100 -380.7809 -380.7809 -3.8668105e-05 3.1934771e-06 -4.7040836e-05 -7.2156957e-05 -380.7809 0 1767200 -380.7809 -380.7809 -1.2964822e-06 1.0653346e-06 1.1050281e-06 -6.0598094e-06 -380.7809 0 1767247 -380.7809 -380.7809 -6.5136887e-08 -9.8085123e-08 -1.4757608e-08 -8.2567931e-08 -380.7809 0 Loop time of 1.32305 on 1 procs for 793 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.78067837 -380.780899754 -380.780899754 Force two-norm initial, final = 0.615023 1.17147e-10 Force max component initial, final = 0.52179 8.5613e-11 Final line search alpha, max atom move = 1 8.5613e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1833 | 1.1833 | 1.1833 | 0.0 | 89.44 Neigh | 0.019301 | 0.019301 | 0.019301 | 0.0 | 1.46 Comm | 0.03027 | 0.03027 | 0.03027 | 0.0 | 2.29 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 0.06 Other | | 0.08913 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 1767247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1767247 -380.77391 -380.77391 48.109324 -357.43872 451.83426 49.932439 -380.77391 0 1767300 -380.77404 -380.77404 10.158156 3.9405559 10.22986 16.304053 -380.77404 0 1767400 -380.77404 -380.77404 0.41465985 -0.38333332 -0.76710964 2.3944225 -380.77404 0 1767500 -380.77404 -380.77404 -0.47966021 -0.12999291 -0.29685784 -1.0121299 -380.77404 0 1767600 -380.77405 -380.77405 -0.70587079 1.9359185 -4.6486492 0.59511831 -380.77405 0 1767700 -380.77405 -380.77405 0.89631009 0.86022923 1.0137303 0.81497072 -380.77405 0 1767800 -380.77405 -380.77405 -0.23222958 -0.26246071 -0.47648384 0.042255809 -380.77405 0 1767900 -380.77405 -380.77405 -0.11081788 -0.034805831 -0.085308926 -0.2123389 -380.77405 0 1768000 -380.77405 -380.77405 -0.073954052 -0.071164648 -0.15106238 0.00036487479 -380.77405 0 1768100 -380.77405 -380.77405 -3.5228767e-05 -0.0010446351 0.00073307561 0.00020587316 -380.77405 0 1768200 -380.77405 -380.77405 -1.8137342e-05 -0.00028587572 -0.0001121644 0.00034362809 -380.77405 0 1768300 -380.77405 -380.77405 -1.5543812e-06 -2.4914173e-06 -2.8685996e-06 6.9687319e-07 -380.77405 0 1768400 -380.77405 -380.77405 -1.6437347e-08 -8.2427784e-08 -4.1478229e-08 7.4593971e-08 -380.77405 0 1768481 -380.77405 -380.77405 1.5239844e-09 3.4113952e-09 4.4235267e-09 -3.2629687e-09 -380.77405 0 Loop time of 2.04945 on 1 procs for 1234 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.773908233 -380.774045294 -380.774045294 Force two-norm initial, final = 0.504713 6.12758e-12 Force max component initial, final = 0.394225 3.85841e-12 Final line search alpha, max atom move = 1 3.85841e-12 Iterations, force evaluations = 1234 2468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.849 | 1.849 | 1.849 | 0.0 | 90.22 Neigh | 0.01338 | 0.01338 | 0.01338 | 0.0 | 0.65 Comm | 0.046181 | 0.046181 | 0.046181 | 0.0 | 2.25 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.01 Modify | 0.001255 | 0.001255 | 0.001255 | 0.0 | 0.06 Other | | 0.1394 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 1768481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1768481 -380.77824 -380.77824 -29.107817 -14.900552 -38.484607 -33.938291 -380.77824 0 1768500 -380.77824 -380.77824 0.13211284 0.054665015 0.73514257 -0.39346906 -380.77824 0 1768600 -380.77824 -380.77824 0.18849717 -0.38003164 0.031379811 0.91414335 -380.77824 0 1768700 -380.77824 -380.77824 -0.039296762 -0.024911213 -0.039712409 -0.053266664 -380.77824 0 1768800 -380.77824 -380.77824 -0.0068115091 0.021278117 0.0084820815 -0.050194726 -380.77824 0 1768900 -380.77824 -380.77824 0.00092911391 0.0011838219 -0.0006541541 0.0022576739 -380.77824 0 1768982 -380.77824 -380.77824 -1.0344294e-06 8.7212018e-07 -1.7854954e-06 -2.189913e-06 -380.77824 0 Loop time of 0.855888 on 1 procs for 501 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.778238374 -380.778240951 -380.778240951 Force two-norm initial, final = 0.0467866 1.50018e-08 Force max component initial, final = 0.033579 3.18684e-09 Final line search alpha, max atom move = 1 3.18684e-09 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77557 | 0.77557 | 0.77557 | 0.0 | 90.62 Neigh | 0.0012369 | 0.0012369 | 0.0012369 | 0.0 | 0.14 Comm | 0.019448 | 0.019448 | 0.019448 | 0.0 | 2.27 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.06 Other | | 0.05901 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 1768982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1768982 -380.74784 -380.74784 230.88454 -78.462089 547.34681 223.7689 -380.74784 0 1769000 -380.74801 -380.74801 15.870966 6.7291606 23.466205 17.417533 -380.74801 0 1769100 -380.74804 -380.74804 -0.60865666 -2.2600172 -1.734605 2.1686523 -380.74804 0 1769200 -380.74804 -380.74804 0.2399398 -0.40571851 -0.18949942 1.3150373 -380.74804 0 1769300 -380.74804 -380.74804 -1.3599489 -1.4545008 -1.7044824 -0.92086345 -380.74804 0 1769400 -380.74804 -380.74804 0.011399791 0.02585422 0.027037215 -0.018692061 -380.74804 0 1769500 -380.74804 -380.74804 -0.00023452194 -9.918876e-05 -0.0027986568 0.0021942798 -380.74804 0 1769600 -380.74804 -380.74804 0.00021180696 2.6975735e-05 0.00027208577 0.00033635937 -380.74804 0 1769700 -380.74804 -380.74804 -1.1430563e-07 -1.2090356e-07 -1.2901856e-07 -9.2994777e-08 -380.74804 0 1769800 -380.74804 -380.74804 -1.8271922e-08 -1.9341483e-08 1.0001333e-09 -3.6474417e-08 -380.74804 0 1769806 -380.74804 -380.74804 -1.0395116e-08 -1.7133506e-09 -1.3669755e-08 -1.5802243e-08 -380.74804 0 Loop time of 1.40726 on 1 procs for 824 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.747844362 -380.748044276 -380.748044276 Force two-norm initial, final = 0.521298 2.51175e-11 Force max component initial, final = 0.477567 1.37892e-11 Final line search alpha, max atom move = 1 1.37892e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2617 | 1.2617 | 1.2617 | 0.0 | 89.66 Neigh | 0.017721 | 0.017721 | 0.017721 | 0.0 | 1.26 Comm | 0.031787 | 0.031787 | 0.031787 | 0.0 | 2.26 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 0.06 Other | | 0.09499 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 1769806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1769806 -380.69788 -380.69788 367.66223 127.16779 584.51186 391.30703 -380.69788 0 1769900 -380.69834 -380.69834 2.8791841 1.1279982 1.902925 5.606629 -380.69834 0 1770000 -380.69834 -380.69834 -3.252497 -1.8419662 -5.3523057 -2.5632191 -380.69834 0 1770100 -380.69834 -380.69834 -3.622905 -2.8407253 -4.4915792 -3.5364105 -380.69834 0 1770200 -380.69834 -380.69834 0.0031880244 -0.01192765 0.0021362782 0.019355445 -380.69834 0 1770300 -380.69834 -380.69834 7.0006687e-05 5.7736268e-05 5.4304624e-05 9.7979168e-05 -380.69834 0 1770400 -380.69834 -380.69834 3.0588772e-08 1.5523357e-08 -5.1195404e-09 8.1362501e-08 -380.69834 0 1770420 -380.69834 -380.69834 -1.6722505e-08 -3.6261848e-08 -1.6292088e-08 2.3864219e-09 -380.69834 0 Loop time of 1.07857 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 = -380.697880279 -380.698343964 -380.698343964 Force two-norm initial, final = 0.626525 3.74961e-11 Force max component initial, final = 0.510077 3.16552e-11 Final line search alpha, max atom move = 1 3.16552e-11 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94621 | 0.94621 | 0.94621 | 0.0 | 87.73 Neigh | 0.035052 | 0.035052 | 0.035052 | 0.0 | 3.25 Comm | 0.025154 | 0.025154 | 0.025154 | 0.0 | 2.33 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 0.06 Other | | 0.07135 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 1770420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1770420 -380.63615 -380.63615 417.43418 161.82231 548.95202 541.52822 -380.63615 0 1770500 -380.63716 -380.63716 -11.504798 -10.945857 -3.787267 -19.781269 -380.63716 0 1770600 -380.63718 -380.63718 2.6033489 4.6037856 1.6147295 1.5915317 -380.63718 0 1770700 -380.63718 -380.63718 0.032112464 0.0073136233 0.10192517 -0.012901406 -380.63718 0 1770800 -380.63718 -380.63718 0.0016720712 -0.015692543 0.0099541662 0.010754591 -380.63718 0 1770900 -380.63718 -380.63718 5.5532215e-06 1.1229169e-05 -1.8555544e-05 2.3986039e-05 -380.63718 0 1771000 -380.63718 -380.63718 6.757559e-09 2.4345163e-07 -4.5462489e-07 2.3144594e-07 -380.63718 0 1771100 -380.63718 -380.63718 1.66809e-08 2.1093264e-08 8.3039464e-09 2.064549e-08 -380.63718 0 1771124 -380.63718 -380.63718 -3.4595014e-09 6.4439596e-10 2.0974233e-08 -3.1997133e-08 -380.63718 0 Loop time of 1.2748 on 1 procs for 704 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.63615106 -380.637179739 -380.637179739 Force two-norm initial, final = 0.694429 3.35223e-11 Force max component initial, final = 0.47917 2.79329e-11 Final line search alpha, max atom move = 1 2.79329e-11 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0866 | 1.0866 | 1.0866 | 0.0 | 85.24 Neigh | 0.074451 | 0.074451 | 0.074451 | 0.0 | 5.84 Comm | 0.03087 | 0.03087 | 0.03087 | 0.0 | 2.42 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00081444 | 0.00081444 | 0.00081444 | 0.0 | 0.06 Other | | 0.08186 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36046 ave 36046 max 36046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36046 Ave neighs/atom = 310.741 Neighbor list builds = 99 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1771124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1771124 -380.57165 -380.57165 278.30233 -159.76328 442.38151 552.28878 -380.57165 0 1771200 -380.57286 -380.57286 -14.367981 -39.687393 -7.6434991 4.2269489 -380.57286 0 1771300 -380.57287 -380.57287 -0.55330216 -1.8845262 -0.39980947 0.62442916 -380.57287 0 1771400 -380.57287 -380.57287 0.23436743 0.059658609 0.42101476 0.22242893 -380.57287 0 1771500 -380.57287 -380.57287 -0.038870824 -0.022412644 -0.039066656 -0.055133173 -380.57287 0 1771577 -380.57287 -380.57287 0.00021281684 0.0026509679 -0.004059998 0.0020474806 -380.57287 0 Loop time of 0.828565 on 1 procs for 453 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.571654033 -380.572871395 -380.572871395 Force two-norm initial, final = 0.641754 4.63482e-06 Force max component initial, final = 0.482229 3.54513e-06 Final line search alpha, max atom move = 1 3.54513e-06 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71463 | 0.71463 | 0.71463 | 0.0 | 86.25 Neigh | 0.039136 | 0.039136 | 0.039136 | 0.0 | 4.72 Comm | 0.019844 | 0.019844 | 0.019844 | 0.0 | 2.39 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.06 Other | | 0.05439 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36070 ave 36070 max 36070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36070 Ave neighs/atom = 310.948 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 : 1771577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1771577 -380.50861 -380.50861 80.959026 -523.05812 316.36216 449.57303 -380.50861 0 1771600 -380.50941 -380.50941 -0.4192175 1.8135688 -21.312085 18.240864 -380.50941 0 1771700 -380.50952 -380.50952 1.4217604 6.2188257 -3.8637463 1.9102019 -380.50952 0 1771800 -380.50952 -380.50952 -0.44985557 -1.1333642 -0.11652162 -0.099680918 -380.50952 0 1771900 -380.50952 -380.50952 -0.00072366711 -0.0061997976 0.010931911 -0.0069031151 -380.50952 0 1772000 -380.50952 -380.50952 -1.2010922e-07 -1.9255653e-06 -1.8646279e-06 3.4298655e-06 -380.50952 0 1772100 -380.50952 -380.50952 -7.0063714e-08 -6.7922746e-08 -7.4732468e-08 -6.7535929e-08 -380.50952 0 1772137 -380.50952 -380.50952 -6.4161092e-09 -3.7012713e-08 1.2245167e-08 5.5192182e-09 -380.50952 0 Loop time of 0.999666 on 1 procs for 560 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.508611756 -380.509519418 -380.509519418 Force two-norm initial, final = 0.667531 3.46303e-11 Force max component initial, final = 0.456806 3.23399e-11 Final line search alpha, max atom move = 1 3.23399e-11 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86279 | 0.86279 | 0.86279 | 0.0 | 86.31 Neigh | 0.047257 | 0.047257 | 0.047257 | 0.0 | 4.73 Comm | 0.023971 | 0.023971 | 0.023971 | 0.0 | 2.40 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.06 Other | | 0.06489 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36006 ave 36006 max 36006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36006 Ave neighs/atom = 310.397 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 : 1772137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1772137 -380.45441 -380.45441 18.386554 -512.08965 208.2117 359.03761 -380.45441 0 1772200 -380.45501 -380.45501 12.113358 -7.3446847 16.857091 26.827668 -380.45501 0 1772300 -380.45502 -380.45502 -2.4656885 -3.1166672 -0.72129045 -3.5591078 -380.45502 0 1772400 -380.45502 -380.45502 1.7802771 2.9697565 1.129475 1.2415997 -380.45502 0 1772500 -380.45502 -380.45502 -0.0010839201 -0.045038056 -0.090431682 0.13221798 -380.45502 0 1772600 -380.45502 -380.45502 -0.0029223328 -0.0037069985 -0.0021163227 -0.0029436774 -380.45502 0 1772700 -380.45502 -380.45502 -1.8256754e-05 4.81456e-05 -8.1959694e-05 -2.095617e-05 -380.45502 0 1772732 -380.45502 -380.45502 -0.0001280021 -0.00014877946 -0.00096222646 0.00072699962 -380.45502 0 Loop time of 1.03534 on 1 procs for 595 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.454413323 -380.455020354 -380.455020354 Force two-norm initial, final = 0.57898 1.06844e-06 Force max component initial, final = 0.447269 8.40358e-07 Final line search alpha, max atom move = 1 8.40358e-07 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90504 | 0.90504 | 0.90504 | 0.0 | 87.42 Neigh | 0.038478 | 0.038478 | 0.038478 | 0.0 | 3.72 Comm | 0.024205 | 0.024205 | 0.024205 | 0.0 | 2.34 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.06 Other | | 0.06689 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5963 ave 5963 max 5963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35998 ave 35998 max 35998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35998 Ave neighs/atom = 310.328 Neighbor list builds = 52 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1772732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1772732 -380.41927 -380.41927 7.2801782 -318.52089 99.161727 241.19969 -380.41927 0 1772800 -380.41953 -380.41953 10.005975 -9.738221 1.7364868 38.01966 -380.41953 0 1772900 -380.41953 -380.41953 0.79415903 -0.15498048 0.54950228 1.9879553 -380.41953 0 1773000 -380.41953 -380.41953 -0.57080803 -0.70370061 -1.402668 0.39394457 -380.41953 0 1773100 -380.41953 -380.41953 0.16189377 0.19353297 0.10169792 0.19045041 -380.41953 0 1773200 -380.41953 -380.41953 0.010079001 0.019268845 0.015084759 -0.0041166017 -380.41953 0 1773300 -380.41953 -380.41953 0.021972501 0.028211088 0.016663844 0.021042572 -380.41953 0 1773400 -380.41953 -380.41953 0.024977387 0.00636588 0.084363271 -0.01579699 -380.41953 0 1773421 -380.41953 -380.41953 -0.012268277 -0.058802535 0.01479641 0.0072012932 -380.41953 0 Loop time of 1.18326 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 = -380.419270519 -380.419533459 -380.419533459 Force two-norm initial, final = 0.361576 5.82433e-05 Force max component initial, final = 0.278217 5.1374e-05 Final line search alpha, max atom move = 1 5.1374e-05 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0517 | 1.0517 | 1.0517 | 0.0 | 88.88 Neigh | 0.026753 | 0.026753 | 0.026753 | 0.0 | 2.26 Comm | 0.026885 | 0.026885 | 0.026885 | 0.0 | 2.27 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Modify | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 0.06 Other | | 0.07711 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35990 ave 35990 max 35990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35990 Ave neighs/atom = 310.259 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 : 1773421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773421 -380.40982 -380.40982 -3.4967594 -74.615251 -14.057211 78.182184 -380.40982 0 1773500 -380.40985 -380.40985 0.53017385 1.768195 4.310909 -4.4885825 -380.40985 0 1773600 -380.40986 -380.40986 0.86048029 1.4888135 -2.1352526 3.2278799 -380.40986 0 1773700 -380.40986 -380.40986 -0.63425875 -0.93029414 0.83249025 -1.8049724 -380.40986 0 1773800 -380.40986 -380.40986 -0.068379132 0.0072182183 -0.2299856 0.017629986 -380.40986 0 1773900 -380.40986 -380.40986 -0.00031308579 -0.0012532567 -0.0008229592 0.0011369585 -380.40986 0 1774000 -380.40986 -380.40986 -0.0014948422 -0.0027119906 -0.0010141737 -0.00075836213 -380.40986 0 1774100 -380.40986 -380.40986 -1.4045197e-05 -2.0908094e-05 -2.5629415e-05 4.4019186e-06 -380.40986 0 1774200 -380.40986 -380.40986 -1.9555961e-07 -2.7055128e-07 -3.7244676e-07 5.6319201e-08 -380.40986 0 1774274 -380.40986 -380.40986 -1.453533e-08 1.25219e-08 -1.2496032e-08 -4.3631857e-08 -380.40986 0 Loop time of 1.46563 on 1 procs for 853 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.409817558 -380.409857624 -380.409857624 Force two-norm initial, final = 0.0962385 5.43897e-11 Force max component initial, final = 0.068292 3.81104e-11 Final line search alpha, max atom move = 1 3.81104e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.318 | 1.318 | 1.318 | 0.0 | 89.93 Neigh | 0.016256 | 0.016256 | 0.016256 | 0.0 | 1.11 Comm | 0.0327 | 0.0327 | 0.0327 | 0.0 | 2.23 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.06 Other | | 0.09757 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 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 : 1774274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1774274 -380.4269 -380.4269 -29.101474 166.11659 -130.57805 -122.84295 -380.4269 0 1774300 -380.42702 -380.42702 -23.836504 -0.058150458 -28.785457 -42.665905 -380.42702 0 1774400 -380.42703 -380.42703 -0.55283381 -3.9604838 -2.4005086 4.7024909 -380.42703 0 1774500 -380.42704 -380.42704 0.10224563 0.91133012 -0.30272341 -0.30186981 -380.42704 0 1774600 -380.42704 -380.42704 -0.021826264 -0.019907756 -0.021726282 -0.023844753 -380.42704 0 1774700 -380.42704 -380.42704 -0.0015602881 -0.0064947704 0.0015461267 0.00026777938 -380.42704 0 1774739 -380.42704 -380.42704 0.00011237423 0.0001153131 0.00011698868 0.00010482092 -380.42704 0 Loop time of 0.804632 on 1 procs for 465 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.426895582 -380.427035564 -380.427035564 Force two-norm initial, final = 0.216145 2.00545e-07 Force max component initial, final = 0.145103 1.02193e-07 Final line search alpha, max atom move = 1 1.02193e-07 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71678 | 0.71678 | 0.71678 | 0.0 | 89.08 Neigh | 0.016304 | 0.016304 | 0.016304 | 0.0 | 2.03 Comm | 0.01825 | 0.01825 | 0.01825 | 0.0 | 2.27 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.06 Other | | 0.05271 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 1774739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1774739 -380.46586 -380.46586 -75.962091 357.51743 -248.0283 -337.37541 -380.46586 0 1774800 -380.4664 -380.4664 4.9088183 4.971947 4.1764407 5.5780672 -380.4664 0 1774900 -380.46642 -380.46642 -5.7441543 -7.9300447 -10.270688 0.96826938 -380.46642 0 1775000 -380.46642 -380.46642 0.32641969 0.24208641 0.49257091 0.24460174 -380.46642 0 1775100 -380.46642 -380.46642 -0.026496778 0.15340377 0.11183536 -0.34472947 -380.46642 0 1775157 -380.46642 -380.46642 0.0016864951 0.0016045857 0.002024445 0.0014304546 -380.46642 0 Loop time of 0.774447 on 1 procs for 418 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.465860281 -380.466422674 -380.466422674 Force two-norm initial, final = 0.485262 3.31489e-06 Force max component initial, final = 0.31228 1.76835e-06 Final line search alpha, max atom move = 1 1.76835e-06 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67508 | 0.67508 | 0.67508 | 0.0 | 87.17 Neigh | 0.029919 | 0.029919 | 0.029919 | 0.0 | 3.86 Comm | 0.01816 | 0.01816 | 0.01816 | 0.0 | 2.34 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.06 Other | | 0.05074 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 1775157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1775157 -380.51889 -380.51889 -185.27968 366.39258 -370.90015 -551.33148 -380.51889 0 1775200 -380.51998 -380.51998 57.163104 32.546286 72.439172 66.503853 -380.51998 0 1775300 -380.52003 -380.52003 -1.7588533 5.2281858 -2.3596496 -8.1450961 -380.52003 0 1775400 -380.52003 -380.52003 -0.88748779 0.24253449 -0.53236272 -2.3726351 -380.52003 0 1775500 -380.52003 -380.52003 1.4502264 1.9904218 2.5009303 -0.14067299 -380.52003 0 1775600 -380.52003 -380.52003 -0.058827034 -0.030086809 -0.086181659 -0.060212634 -380.52003 0 1775700 -380.52003 -380.52003 0.0021337422 0.016659882 -0.014077315 0.0038186592 -380.52003 0 1775800 -380.52003 -380.52003 0.0014294739 0.0015379915 0.0010140298 0.0017364005 -380.52003 0 1775900 -380.52003 -380.52003 3.6154571e-08 1.1951976e-06 1.566466e-07 -1.2433805e-06 -380.52003 0 1776000 -380.52003 -380.52003 7.7177056e-08 1.053145e-07 3.2083699e-08 9.4132967e-08 -380.52003 0 1776028 -380.52003 -380.52003 -2.4706337e-10 -6.6901727e-10 -6.3924062e-10 5.6706778e-10 -380.52003 0 Loop time of 1.5764 on 1 procs for 871 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.518887017 -380.520033455 -380.520033455 Force two-norm initial, final = 0.669532 3.29841e-12 Force max component initial, final = 0.481528 9.01371e-13 Final line search alpha, max atom move = 1 9.01371e-13 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3869 | 1.3869 | 1.3869 | 0.0 | 87.98 Neigh | 0.049267 | 0.049267 | 0.049267 | 0.0 | 3.13 Comm | 0.036275 | 0.036275 | 0.036275 | 0.0 | 2.30 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.01 Modify | 0.00094485 | 0.00094485 | 0.00094485 | 0.0 | 0.06 Other | | 0.1028 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 1776028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1776028 -380.57989 -380.57989 -403.41466 38.192662 -510.19825 -738.23841 -380.57989 0 1776100 -380.58156 -380.58156 -20.245815 -4.1504874 -35.988725 -20.598234 -380.58156 0 1776200 -380.58158 -380.58158 -4.6705736 -6.7373992 -3.8064851 -3.4678366 -380.58158 0 1776300 -380.58158 -380.58158 0.88004109 1.1176953 2.3874022 -0.86497427 -380.58158 0 1776400 -380.58158 -380.58158 0.16143902 0.27965465 -0.096354096 0.3010165 -380.58158 0 1776500 -380.58158 -380.58158 -0.030579136 -0.049453107 -0.046691444 0.0044071431 -380.58158 0 1776600 -380.58158 -380.58158 -0.050985346 -0.06754946 -0.13333971 0.047933131 -380.58158 0 1776700 -380.58158 -380.58158 -0.022051106 0.02206111 -0.021660886 -0.066553543 -380.58158 0 1776800 -380.58158 -380.58158 0.0037581027 -0.011268368 0.0029566529 0.019586024 -380.58158 0 1776900 -380.58158 -380.58158 -0.0043635584 -0.0042213938 -0.004567734 -0.0043015475 -380.58158 0 1777000 -380.58158 -380.58158 7.5068407e-07 -2.1224091e-05 1.7061507e-05 6.4146364e-06 -380.58158 0 1777100 -380.58158 -380.58158 -4.1879737e-08 -6.1263716e-08 -3.0065249e-07 2.3627699e-07 -380.58158 0 1777170 -380.58158 -380.58158 -1.1098921e-09 -4.6960198e-10 -2.106104e-09 -7.5397035e-10 -380.58158 0 Loop time of 2.04064 on 1 procs for 1142 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.579886043 -380.581582875 -380.581582875 Force two-norm initial, final = 0.794388 2.43177e-12 Force max component initial, final = 0.644668 1.83892e-12 Final line search alpha, max atom move = 1 1.83892e-12 Iterations, force evaluations = 1142 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8186 | 1.8186 | 1.8186 | 0.0 | 89.12 Neigh | 0.040316 | 0.040316 | 0.040316 | 0.0 | 1.98 Comm | 0.045713 | 0.045713 | 0.045713 | 0.0 | 2.24 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.01 Modify | 0.0011952 | 0.0011952 | 0.0011952 | 0.0 | 0.06 Other | | 0.1345 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 1777170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1777170 -380.64332 -380.64332 -482.23838 -131.79469 -618.31106 -696.6094 -380.64332 0 1777200 -380.64448 -380.64448 -49.515854 -137.69268 -28.134154 17.279276 -380.64448 0 1777300 -380.64458 -380.64458 -1.6802867 -0.77385931 0.54405894 -4.8110597 -380.64458 0 1777400 -380.64458 -380.64458 -1.1637897 -3.4427231 -1.6563467 1.6077008 -380.64458 0 1777500 -380.64458 -380.64458 0.28751872 -0.13910628 0.33112811 0.67053433 -380.64458 0 1777600 -380.64458 -380.64458 -0.037395304 -0.034712668 -0.071869282 -0.005603963 -380.64458 0 1777700 -380.64458 -380.64458 0.0043136906 0.056822327 -0.094591905 0.05071065 -380.64458 0 1777800 -380.64458 -380.64458 -0.010753707 -0.028688811 -0.02108937 0.017517058 -380.64458 0 1777900 -380.64458 -380.64458 0.0011415606 0.0036860272 -0.0034690045 0.003207659 -380.64458 0 1778000 -380.64458 -380.64458 -4.0081096e-09 -6.3619051e-08 -1.6201278e-08 6.7796e-08 -380.64458 0 1778086 -380.64458 -380.64458 6.4263474e-09 2.132216e-09 5.7120919e-09 1.1434734e-08 -380.64458 0 Loop time of 1.65616 on 1 procs for 916 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.64331878 -380.644583459 -380.644583459 Force two-norm initial, final = 0.828803 1.6857e-11 Force max component initial, final = 0.608142 9.98142e-12 Final line search alpha, max atom move = 1 9.98142e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4727 | 1.4727 | 1.4727 | 0.0 | 88.93 Neigh | 0.035179 | 0.035179 | 0.035179 | 0.0 | 2.12 Comm | 0.037277 | 0.037277 | 0.037277 | 0.0 | 2.25 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.00099921 | 0.00099921 | 0.00099921 | 0.0 | 0.06 Other | | 0.1098 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 1778086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778086 -380.69575 -380.69575 -367.84516 22.967509 -654.96551 -471.53749 -380.69575 0 1778100 -380.69619 -380.69619 -72.608405 -74.851353 -124.55486 -18.419002 -380.69619 0 1778200 -380.69629 -380.69629 0.27478138 0.97208524 0.18854989 -0.336291 -380.69629 0 1778300 -380.69629 -380.69629 0.30799262 1.0453092 -2.1547741 2.0334428 -380.69629 0 1778400 -380.69629 -380.69629 0.022328346 0.054854643 0.011512862 0.00061753305 -380.69629 0 1778500 -380.69629 -380.69629 -5.214231e-06 -3.3061121e-05 -5.5423032e-05 7.2841461e-05 -380.69629 0 1778600 -380.69629 -380.69629 -9.9618819e-10 -1.0120543e-08 5.790043e-10 6.5529741e-09 -380.69629 0 1778662 -380.69629 -380.69629 -9.0274855e-10 1.0405346e-08 1.9620724e-09 -1.5075664e-08 -380.69629 0 Loop time of 1.01406 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 = -380.695753859 -380.696288715 -380.696288715 Force two-norm initial, final = 0.707623 2.14297e-11 Force max component initial, final = 0.57161 1.31554e-11 Final line search alpha, max atom move = 1 1.31554e-11 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88978 | 0.88978 | 0.88978 | 0.0 | 87.74 Neigh | 0.034449 | 0.034449 | 0.034449 | 0.0 | 3.40 Comm | 0.023455 | 0.023455 | 0.023455 | 0.0 | 2.31 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.05 Other | | 0.06571 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 1778662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778662 -380.7255 -380.7255 -198.12893 269.09578 -622.90577 -240.5768 -380.7255 0 1778700 -380.72575 -380.72575 6.5100436 -4.3199739 15.950085 7.9000195 -380.72575 0 1778800 -380.72576 -380.72576 -0.51130941 -0.70559098 -5.9716094 5.1432721 -380.72576 0 1778900 -380.72576 -380.72576 -3.8209124 -1.8362793 -2.9197835 -6.7066744 -380.72576 0 1779000 -380.72576 -380.72576 -0.022664972 0.3910519 0.44936258 -0.9084094 -380.72576 0 1779100 -380.72576 -380.72576 -0.012289097 -0.0029458767 -0.024436625 -0.0094847884 -380.72576 0 1779200 -380.72576 -380.72576 -0.011949685 0.0068992835 -0.032429678 -0.010318661 -380.72576 0 1779300 -380.72576 -380.72576 -0.0013161135 -0.0042854386 0.0013613229 -0.0010242248 -380.72576 0 1779400 -380.72576 -380.72576 1.3293503e-06 -8.8215728e-06 1.116818e-05 1.6414438e-06 -380.72576 0 1779500 -380.72576 -380.72576 4.8203059e-08 4.8287174e-08 4.0024059e-08 5.6297944e-08 -380.72576 0 1779600 -380.72576 -380.72576 3.9499571e-09 -1.7143467e-09 1.2517794e-08 1.0464241e-09 -380.72576 0 1779619 -380.72576 -380.72576 1.4039172e-09 7.982753e-10 1.4387468e-09 1.9747294e-09 -380.72576 0 Loop time of 1.70641 on 1 procs for 957 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.725503912 -380.725761586 -380.725761586 Force two-norm initial, final = 0.628951 2.74262e-12 Force max component initial, final = 0.543507 1.72289e-12 Final line search alpha, max atom move = 1 1.72289e-12 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5317 | 1.5317 | 1.5317 | 0.0 | 89.76 Neigh | 0.022496 | 0.022496 | 0.022496 | 0.0 | 1.32 Comm | 0.037924 | 0.037924 | 0.037924 | 0.0 | 2.22 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.00098968 | 0.00098968 | 0.00098968 | 0.0 | 0.06 Other | | 0.113 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 1779619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1779619 -380.72693 -380.72693 -11.610495 519.47735 -541.9742 -12.334641 -380.72693 0 1779700 -380.72715 -380.72715 2.9210009 1.7914487 0.70862484 6.2629292 -380.72715 0 1779800 -380.72715 -380.72715 1.4685997 1.6296084 4.0904166 -1.3142258 -380.72715 0 1779900 -380.72715 -380.72715 -1.0092593 -1.7834899 -1.7977712 0.55348321 -380.72715 0 1780000 -380.72715 -380.72715 -0.013493481 -0.2568314 0.19846849 0.017882464 -380.72715 0 1780100 -380.72715 -380.72715 -0.27830427 0.063578481 -0.52691534 -0.37157595 -380.72715 0 1780200 -380.72715 -380.72715 -0.2452235 -0.30187795 -0.13439152 -0.29940104 -380.72715 0 1780300 -380.72715 -380.72715 -0.28216035 -0.43895675 -0.12306964 -0.28445466 -380.72715 0 1780400 -380.72715 -380.72715 -0.039624121 -0.043691861 -0.059701788 -0.015478713 -380.72715 0 1780500 -380.72715 -380.72715 -2.4044724e-07 -0.00011577885 -5.9333405e-05 0.00017439091 -380.72715 0 1780600 -380.72715 -380.72715 -1.0719885e-07 -5.9370575e-07 -3.8887109e-07 6.6098028e-07 -380.72715 0 1780609 -380.72715 -380.72715 -2.8710079e-08 1.0777985e-08 -6.0638607e-09 -9.0844361e-08 -380.72715 0 Loop time of 1.73637 on 1 procs for 990 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.726934863 -380.727149814 -380.727149814 Force two-norm initial, final = 0.655191 2.7084e-10 Force max component initial, final = 0.472833 7.92547e-11 Final line search alpha, max atom move = 1 7.92547e-11 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5766 | 1.5766 | 1.5766 | 0.0 | 90.80 Neigh | 0.0056734 | 0.0056734 | 0.0056734 | 0.0 | 0.33 Comm | 0.037131 | 0.037131 | 0.037131 | 0.0 | 2.14 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.01 Modify | 0.0011594 | 0.0011594 | 0.0011594 | 0.0 | 0.07 Other | | 0.1156 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 1780609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1780609 -380.69767 -380.69767 154.80154 695.69442 -439.58877 208.29896 -380.69767 0 1780700 -380.69798 -380.69798 4.5806854 9.6895872 5.4349012 -1.3824322 -380.69798 0 1780800 -380.69798 -380.69798 -0.017328685 -0.26158305 0.027402968 0.18219403 -380.69798 0 1780900 -380.69798 -380.69798 0.10168236 0.071210548 0.26651503 -0.032678509 -380.69798 0 1781000 -380.69798 -380.69798 0.013822355 0.011504806 0.014125272 0.015836987 -380.69798 0 1781100 -380.69798 -380.69798 3.2873102e-05 2.8661738e-05 4.8125333e-05 2.1832234e-05 -380.69798 0 1781200 -380.69798 -380.69798 2.1163887e-07 2.0342539e-06 -2.3197824e-06 9.2044504e-07 -380.69798 0 1781300 -380.69798 -380.69798 2.8601835e-08 -8.8686265e-09 7.3364286e-08 2.1309845e-08 -380.69798 0 1781347 -380.69798 -380.69798 -4.793538e-09 1.0162605e-08 1.7874367e-09 -2.6330655e-08 -380.69798 0 Loop time of 1.27517 on 1 procs for 738 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.697667913 -380.697980411 -380.697980411 Force two-norm initial, final = 0.74109 2.49846e-11 Force max component initial, final = 0.606938 2.29725e-11 Final line search alpha, max atom move = 1 2.29725e-11 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1465 | 1.1465 | 1.1465 | 0.0 | 89.91 Neigh | 0.016991 | 0.016991 | 0.016991 | 0.0 | 1.33 Comm | 0.027969 | 0.027969 | 0.027969 | 0.0 | 2.19 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00079441 | 0.00079441 | 0.00079441 | 0.0 | 0.06 Other | | 0.0828 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 1781347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1781347 -380.63688 -380.63688 258.40068 724.39149 -339.78388 390.59444 -380.63688 0 1781400 -380.63734 -380.63734 -10.870594 -13.949177 4.3068828 -22.969487 -380.63734 0 1781500 -380.63736 -380.63736 0.4987398 0.88244154 -1.9515925 2.5653704 -380.63736 0 1781600 -380.63736 -380.63736 -0.50844 1.1019088 -1.5644553 -1.0627735 -380.63736 0 1781700 -380.63736 -380.63736 -0.80619896 -2.2709576 2.6313838 -2.7790231 -380.63736 0 1781800 -380.63737 -380.63737 0.20140403 0.73183758 0.064401986 -0.19202749 -380.63737 0 1781900 -380.63737 -380.63737 0.039973333 0.052086891 0.029936865 0.037896242 -380.63737 0 1782000 -380.63737 -380.63737 2.2338916e-05 -8.8402016e-06 -2.7885326e-05 0.00010374228 -380.63737 0 1782100 -380.63737 -380.63737 -1.7442167e-07 -2.0077755e-05 -2.2871021e-05 4.2425511e-05 -380.63737 0 1782200 -380.63737 -380.63737 -5.2969518e-09 -1.7227685e-08 1.7987029e-08 -1.66502e-08 -380.63737 0 1782250 -380.63737 -380.63737 3.4074787e-09 5.3145628e-09 1.2564944e-09 3.6513789e-09 -380.63737 0 Loop time of 1.58811 on 1 procs for 903 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.636882089 -380.637365044 -380.637365044 Force two-norm initial, final = 0.778385 5.94607e-12 Force max component initial, final = 0.632036 4.6357e-12 Final line search alpha, max atom move = 1 4.6357e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4073 | 1.4073 | 1.4073 | 0.0 | 88.62 Neigh | 0.040982 | 0.040982 | 0.040982 | 0.0 | 2.58 Comm | 0.035778 | 0.035778 | 0.035778 | 0.0 | 2.25 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.01 Modify | 0.00094056 | 0.00094056 | 0.00094056 | 0.0 | 0.06 Other | | 0.1029 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 1782250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1782250 -380.54489 -380.54489 284.26157 607.38019 -257.93164 503.33615 -380.54489 0 1782300 -380.54554 -380.54554 -4.3749942 -25.411725 -2.3675901 14.654333 -380.54554 0 1782400 -380.54557 -380.54557 1.850193 0.60993139 0.9970215 3.9436263 -380.54557 0 1782500 -380.54557 -380.54557 0.16144743 -0.17687223 0.45416505 0.20704946 -380.54557 0 1782600 -380.54557 -380.54557 -0.065081994 -0.040702284 -0.15365844 -0.00088526141 -380.54557 0 1782700 -380.54557 -380.54557 -0.00090808388 -0.00065762508 -0.0011751851 -0.00089144145 -380.54557 0 1782800 -380.54557 -380.54557 -6.6831727e-05 1.5365399e-05 -8.2331561e-05 -0.00013352902 -380.54557 0 1782900 -380.54557 -380.54557 -1.5929827e-05 -8.6330672e-07 -2.7483802e-05 -1.9442373e-05 -380.54557 0 1783000 -380.54557 -380.54557 -2.8588891e-08 3.3850466e-09 -2.4612349e-08 -6.4539372e-08 -380.54557 0 1783100 -380.54557 -380.54557 -7.5324687e-08 -9.9474552e-08 -7.0864957e-08 -5.5634553e-08 -380.54557 0 1783200 -380.54557 -380.54557 -1.0386252e-09 -5.9313975e-10 8.0007331e-11 -2.6027432e-09 -380.54557 0 1783236 -380.54557 -380.54557 -5.848306e-09 -6.1334398e-09 -5.6011411e-09 -5.810337e-09 -380.54557 0 Loop time of 1.77513 on 1 procs for 986 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.544893351 -380.545571587 -380.545571587 Force two-norm initial, final = 0.727643 8.95239e-12 Force max component initial, final = 0.530031 5.35154e-12 Final line search alpha, max atom move = 1 5.35154e-12 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5397 | 1.5397 | 1.5397 | 0.0 | 86.74 Neigh | 0.080181 | 0.080181 | 0.080181 | 0.0 | 4.52 Comm | 0.041634 | 0.041634 | 0.041634 | 0.0 | 2.35 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.0010221 | 0.0010221 | 0.0010221 | 0.0 | 0.06 Other | | 0.1123 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 Neighbor list builds = 113 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 : 1783236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1783236 -380.42394 -380.42394 245.19172 376.75209 -204.58658 563.40965 -380.42394 0 1783300 -380.42492 -380.42492 38.694989 69.582279 23.704084 22.798605 -380.42492 0 1783400 -380.42493 -380.42493 2.989265 2.3075912 4.809265 1.8509388 -380.42493 0 1783500 -380.42493 -380.42493 0.32215072 -0.9073784 1.9878633 -0.11403271 -380.42493 0 1783600 -380.42494 -380.42494 -0.094178455 0.014279914 -0.026867926 -0.26994735 -380.42494 0 1783700 -380.42494 -380.42494 0.13191216 0.096763072 0.14558065 0.15339274 -380.42494 0 1783800 -380.42494 -380.42494 -0.0092658158 0.018047191 -0.011919436 -0.033925202 -380.42494 0 1783900 -380.42494 -380.42494 -0.0092025856 -0.016545708 -0.0098048475 -0.0012572008 -380.42494 0 1784000 -380.42494 -380.42494 0.0013068829 0.0018960949 0.0010792615 0.00094529225 -380.42494 0 1784100 -380.42494 -380.42494 2.304129e-07 1.8420247e-07 3.3390484e-07 1.7313139e-07 -380.42494 0 1784151 -380.42494 -380.42494 -3.128473e-09 -6.2838083e-09 -4.5157263e-09 1.4141157e-09 -380.42494 0 Loop time of 1.66094 on 1 procs for 915 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.423939437 -380.424935146 -380.424935146 Force two-norm initial, final = 0.625369 7.4315e-12 Force max component initial, final = 0.491753 5.48465e-12 Final line search alpha, max atom move = 1 5.48465e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4702 | 1.4702 | 1.4702 | 0.0 | 88.52 Neigh | 0.04377 | 0.04377 | 0.04377 | 0.0 | 2.64 Comm | 0.037066 | 0.037066 | 0.037066 | 0.0 | 2.23 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.00099611 | 0.00099611 | 0.00099611 | 0.0 | 0.06 Other | | 0.1087 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1784151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1784151 -380.27802 -380.27802 137.11376 -0.79303103 -200.70832 612.84262 -380.27802 0 1784200 -380.27962 -380.27962 -34.023567 -32.38647 -79.029635 9.3454033 -380.27962 0 1784300 -380.27967 -380.27967 -2.8231673 -3.1191617 -2.0524824 -3.2978577 -380.27967 0 1784400 -380.27967 -380.27967 -1.1761592 -2.1248685 -1.8775046 0.4738953 -380.27967 0 1784500 -380.27967 -380.27967 -0.372222 -0.47565662 -0.38627752 -0.25473185 -380.27967 0 1784600 -380.27967 -380.27967 0.009798909 -0.0010454749 0.00063847799 0.029803724 -380.27967 0 1784700 -380.27967 -380.27967 -0.010747129 -0.025067384 -0.010679822 0.0035058193 -380.27967 0 1784800 -380.27967 -380.27967 -0.00021494816 0.0010991665 0.0016711404 -0.0034151514 -380.27967 0 1784900 -380.27967 -380.27967 5.5722141e-05 5.5592468e-05 5.1580724e-05 5.9993232e-05 -380.27967 0 1785000 -380.27967 -380.27967 3.8553534e-08 -1.9829224e-07 -1.9232024e-07 5.0627309e-07 -380.27967 0 1785077 -380.27967 -380.27967 -3.4795889e-09 9.1443283e-09 -1.4066593e-08 -5.516502e-09 -380.27967 0 Loop time of 1.64588 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 = -380.278022216 -380.279672014 -380.279672014 Force two-norm initial, final = 0.577383 2.16308e-11 Force max component initial, final = 0.534998 1.22833e-11 Final line search alpha, max atom move = 1 1.22833e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4373 | 1.4373 | 1.4373 | 0.0 | 87.33 Neigh | 0.065594 | 0.065594 | 0.065594 | 0.0 | 3.99 Comm | 0.037658 | 0.037658 | 0.037658 | 0.0 | 2.29 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.01 Modify | 0.00094986 | 0.00094986 | 0.00094986 | 0.0 | 0.06 Other | | 0.1042 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5915 ave 5915 max 5915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1785077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1785077 -380.11235 -380.11235 34.462226 -367.98845 -198.07227 669.4474 -380.11235 0 1785100 -380.11472 -380.11472 71.031529 138.94246 -9.2653974 83.417529 -380.11472 0 1785200 -380.11515 -380.11515 7.6232411 13.229789 5.2821449 4.357789 -380.11515 0 1785300 -380.11516 -380.11516 0.63480968 -0.30122544 -0.80352361 3.0091781 -380.11516 0 1785400 -380.11516 -380.11516 0.075151142 0.13162071 -0.77946249 0.8732952 -380.11516 0 1785500 -380.11516 -380.11516 0.40020832 0.5971276 0.1173034 0.48619396 -380.11516 0 1785600 -380.11516 -380.11516 0.013441642 0.02591921 0.0013319555 0.013073762 -380.11516 0 1785700 -380.11516 -380.11516 0.00088911151 -0.00069498498 0.0016518775 0.001710442 -380.11516 0 1785800 -380.11516 -380.11516 -0.00017908471 -0.00017860926 -0.00018196037 -0.0001766845 -380.11516 0 1785900 -380.11516 -380.11516 -2.5533941e-08 5.8823105e-08 -3.0648705e-08 -1.0477622e-07 -380.11516 0 1785974 -380.11516 -380.11516 -3.5610098e-09 -1.7601481e-08 5.7323032e-09 1.1861488e-09 -380.11516 0 Loop time of 1.58666 on 1 procs for 897 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.112348573 -380.115158248 -380.115158248 Force two-norm initial, final = 0.708312 1.6257e-11 Force max component initial, final = 0.5845 1.53751e-11 Final line search alpha, max atom move = 1 1.53751e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4025 | 1.4025 | 1.4025 | 0.0 | 88.39 Neigh | 0.04462 | 0.04462 | 0.04462 | 0.0 | 2.81 Comm | 0.035957 | 0.035957 | 0.035957 | 0.0 | 2.27 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.01 Modify | 0.00092721 | 0.00092721 | 0.00092721 | 0.0 | 0.06 Other | | 0.1025 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 1785974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1785974 -379.93603 -379.93603 47.509406 -474.86766 -106.17161 723.56748 -379.93603 0 1786000 -379.93994 -379.93994 -203.47968 -113.68357 -328.00015 -168.75532 -379.93994 0 1786100 -379.94041 -379.94041 -1.8745228 -2.4584387 -1.7341383 -1.4309915 -379.94041 0 1786200 -379.94041 -379.94041 -1.6974918 -0.68819411 -2.4049526 -1.9993287 -379.94041 0 1786300 -379.94041 -379.94041 -0.14642345 -0.075795427 0.23408895 -0.59756386 -379.94041 0 1786400 -379.94041 -379.94041 -0.0038985417 -0.045665891 -0.016919386 0.050889652 -379.94041 0 1786500 -379.94041 -379.94041 0.053724818 0.085784621 -0.054049621 0.12943945 -379.94041 0 1786600 -379.94041 -379.94041 -0.027051236 -0.039103511 -0.0048842091 -0.037165988 -379.94041 0 1786700 -379.94041 -379.94041 -0.0050594202 -0.0046818997 -0.0050607012 -0.0054356597 -379.94041 0 1786800 -379.94041 -379.94041 -8.0059984e-06 -8.523681e-06 -7.7493314e-06 -7.7449827e-06 -379.94041 0 1786900 -379.94041 -379.94041 1.2298194e-08 -2.2161383e-08 3.3023802e-08 2.6032165e-08 -379.94041 0 1786943 -379.94041 -379.94041 1.6866966e-08 2.0115385e-08 1.6897989e-08 1.3587525e-08 -379.94041 0 Loop time of 1.75229 on 1 procs for 969 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.936027777 -379.940410161 -379.940410161 Force two-norm initial, final = 0.787408 2.74698e-11 Force max component initial, final = 0.631844 1.75773e-11 Final line search alpha, max atom move = 1 1.75773e-11 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5435 | 1.5435 | 1.5435 | 0.0 | 88.08 Neigh | 0.053762 | 0.053762 | 0.053762 | 0.0 | 3.07 Comm | 0.039796 | 0.039796 | 0.039796 | 0.0 | 2.27 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.01 Modify | 0.0010278 | 0.0010278 | 0.0010278 | 0.0 | 0.06 Other | | 0.114 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 Neighbor list builds = 67 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 : 1786943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1786943 -379.76152 -379.76152 115.7693 -405.51601 10.321123 742.5028 -379.76152 0 1787000 -379.76693 -379.76693 21.364742 157.01323 51.377529 -144.29653 -379.76693 0 1787100 -379.76729 -379.76729 -7.6429068 -6.9369418 -11.776308 -4.2154709 -379.76729 0 1787200 -379.76729 -379.76729 -8.9148326 -9.5103829 -2.5023049 -14.73181 -379.76729 0 1787300 -379.76729 -379.76729 -0.46443381 0.85682613 0.20957278 -2.4597003 -379.76729 0 1787400 -379.76729 -379.76729 0.0082074647 0.024198113 -0.005089355 0.0055136359 -379.76729 0 1787500 -379.76729 -379.76729 0.0013651619 0.0037806973 0.00063240571 -0.00031761735 -379.76729 0 1787600 -379.76729 -379.76729 0.0012771797 0.001730241 0.0050693284 -0.0029680302 -379.76729 0 1787700 -379.76729 -379.76729 9.9669504e-07 -1.1566347e-05 6.9151817e-06 7.6412506e-06 -379.76729 0 1787800 -379.76729 -379.76729 1.0070899e-08 8.342575e-08 -5.0527596e-08 -2.6854565e-09 -379.76729 0 1787829 -379.76729 -379.76729 -4.0852823e-09 -4.8188229e-08 -6.4903372e-09 4.2422719e-08 -379.76729 0 Loop time of 1.587 on 1 procs for 886 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.761516881 -379.767294324 -379.767294324 Force two-norm initial, final = 0.772777 5.73458e-11 Force max component initial, final = 0.648543 4.21245e-11 Final line search alpha, max atom move = 1 4.21245e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.376 | 1.376 | 1.376 | 0.0 | 86.70 Neigh | 0.073389 | 0.073389 | 0.073389 | 0.0 | 4.62 Comm | 0.036792 | 0.036792 | 0.036792 | 0.0 | 2.32 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.0009377 | 0.0009377 | 0.0009377 | 0.0 | 0.06 Other | | 0.09971 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35911 ave 35911 max 35911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35911 Ave neighs/atom = 309.578 Neighbor list builds = 100 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1787829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1787829 -379.60016 -379.60016 170.9942 -281.45167 73.74355 720.69071 -379.60016 0 1787900 -379.6062 -379.6062 151.08801 241.25416 106.79281 105.21708 -379.6062 0 1788000 -379.60645 -379.60645 8.2456268 7.654318 5.5897541 11.492808 -379.60645 0 1788100 -379.60646 -379.60646 -3.5997623 -5.1900361 -2.7053604 -2.9038905 -379.60646 0 1788200 -379.60646 -379.60646 -0.006572953 -0.07086648 0.072665911 -0.02151829 -379.60646 0 1788300 -379.60646 -379.60646 0.012265865 0.029003277 0.013246765 -0.0054524457 -379.60646 0 1788376 -379.60646 -379.60646 0.0014479713 0.00084257312 0.0026527986 0.00084854204 -379.60646 0 Loop time of 1.0287 on 1 procs for 547 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.600160048 -379.606459579 -379.606459579 Force two-norm initial, final = 0.717264 2.57847e-06 Force max component initial, final = 0.629747 2.3187e-06 Final line search alpha, max atom move = 1 2.3187e-06 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85813 | 0.85813 | 0.85813 | 0.0 | 83.42 Neigh | 0.081786 | 0.081786 | 0.081786 | 0.0 | 7.95 Comm | 0.025309 | 0.025309 | 0.025309 | 0.0 | 2.46 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.05 Other | | 0.0628 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35919 ave 35919 max 35919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35919 Ave neighs/atom = 309.647 Neighbor list builds = 116 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1788376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1788376 -379.45927 -379.45927 177.4492 -177.11449 32.347912 677.11419 -379.45927 0 1788400 -379.46399 -379.46399 7.2875414 196.77137 -79.014088 -95.894653 -379.46399 0 1788500 -379.46499 -379.46499 -1.7013365 -1.6050156 -1.0554394 -2.4435544 -379.46499 0 1788600 -379.46499 -379.46499 3.4739966 6.1462194 3.2931687 0.98260168 -379.46499 0 1788700 -379.465 -379.465 2.5970007 3.549548 -0.67681855 4.9182726 -379.465 0 1788800 -379.465 -379.465 -0.0016669984 -0.0020602373 -0.0042240484 0.0012832905 -379.465 0 1788900 -379.465 -379.465 4.6662256e-05 -0.00010792871 -0.00027114453 0.00051906 -379.465 0 1789000 -379.465 -379.465 1.7717639e-05 1.0770088e-06 2.479245e-05 2.7283459e-05 -379.465 0 1789100 -379.465 -379.465 2.4127685e-08 2.79188e-08 2.0304961e-08 2.4159294e-08 -379.465 0 1789200 -379.465 -379.465 1.6360268e-08 3.7824395e-08 1.7006377e-08 -5.7499674e-09 -379.465 0 1789214 -379.465 -379.465 8.3673616e-09 -5.8780477e-09 1.3620804e-08 1.7359328e-08 -379.465 0 Loop time of 1.4889 on 1 procs for 838 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.459270479 -379.464995786 -379.464995786 Force two-norm initial, final = 0.648438 2.09669e-11 Force max component initial, final = 0.591974 1.51755e-11 Final line search alpha, max atom move = 1 1.51755e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.315 | 1.315 | 1.315 | 0.0 | 88.32 Neigh | 0.04333 | 0.04333 | 0.04333 | 0.0 | 2.91 Comm | 0.033491 | 0.033491 | 0.033491 | 0.0 | 2.25 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.01 Modify | 0.00090742 | 0.00090742 | 0.00090742 | 0.0 | 0.06 Other | | 0.09593 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35895 ave 35895 max 35895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35895 Ave neighs/atom = 309.44 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 : 1789214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1789214 -379.34187 -379.34187 131.10135 -131.49207 -104.75829 629.55441 -379.34187 0 1789300 -379.3462 -379.3462 10.51023 -56.182763 18.76005 68.953405 -379.3462 0 1789400 -379.34637 -379.34637 -2.8534526 4.8036008 0.74548706 -14.109446 -379.34637 0 1789500 -379.34637 -379.34637 3.1469435 1.8753277 1.4407165 6.1247863 -379.34637 0 1789600 -379.34637 -379.34637 -0.25917578 -0.74446754 -0.52325142 0.49019161 -379.34637 0 1789700 -379.34637 -379.34637 -0.13044792 -0.11340481 0.54805521 -0.82599417 -379.34637 0 1789800 -379.34637 -379.34637 0.017914508 0.074840237 0.10061177 -0.12170848 -379.34637 0 1789900 -379.34637 -379.34637 0.00021149027 -0.00034451647 -0.00060645299 0.0015854403 -379.34637 0 1789983 -379.34637 -379.34637 5.4910978e-06 -7.6317429e-06 -1.7980397e-05 4.2085433e-05 -379.34637 0 Loop time of 1.55103 on 1 procs for 769 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.341874422 -379.346373592 -379.346373592 Force two-norm initial, final = 0.596702 4.07178e-08 Force max component initial, final = 0.550686 3.68087e-08 Final line search alpha, max atom move = 1 3.68087e-08 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2416 | 1.2416 | 1.2416 | 0.0 | 80.05 Neigh | 0.17412 | 0.17412 | 0.17412 | 0.0 | 11.23 Comm | 0.040515 | 0.040515 | 0.040515 | 0.0 | 2.61 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00088334 | 0.00088334 | 0.00088334 | 0.0 | 0.06 Other | | 0.09375 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35835 ave 35835 max 35835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35835 Ave neighs/atom = 308.922 Neighbor list builds = 243 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1789983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1789983 -379.2488 -379.2488 70.209864 -175.36927 -204.03545 590.03432 -379.2488 0 1790000 -379.25133 -379.25133 53.30195 70.06394 95.523376 -5.6814659 -379.25133 0 1790100 -379.25205 -379.25205 2.0526272 -22.167507 17.557647 10.767742 -379.25205 0 1790200 -379.25207 -379.25207 -1.373475 -2.8747107 2.9844121 -4.2301266 -379.25207 0 1790300 -379.25207 -379.25207 0.038766315 -0.023863968 0.11238666 0.027776255 -379.25207 0 1790394 -379.25207 -379.25207 0.0072138173 0.015852442 -0.020251352 0.026040362 -379.25207 0 Loop time of 0.824811 on 1 procs for 411 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.248801254 -379.25206786 -379.25206786 Force two-norm initial, final = 0.583267 3.23407e-05 Force max component initial, final = 0.51636 2.27846e-05 Final line search alpha, max atom move = 1 2.27846e-05 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6452 | 0.6452 | 0.6452 | 0.0 | 78.22 Neigh | 0.10883 | 0.10883 | 0.10883 | 0.0 | 13.19 Comm | 0.022135 | 0.022135 | 0.022135 | 0.0 | 2.68 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.05 Other | | 0.04811 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35832 ave 35832 max 35832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35832 Ave neighs/atom = 308.897 Neighbor list builds = 150 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1790394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1790394 -379.17919 -379.17919 -44.068445 -390.97293 -235.72422 494.49181 -379.17919 0 1790400 -379.18006 -379.18006 -26.063449 -62.005868 36.911497 -53.095974 -379.18006 0 1790500 -379.18084 -379.18084 -3.41021 31.078843 22.1474 -63.456872 -379.18084 0 1790600 -379.18092 -379.18092 24.003398 19.830887 22.070971 30.108336 -379.18092 0 1790700 -379.18092 -379.18092 -0.70071416 -1.4525014 -1.6018407 0.95219959 -379.18092 0 1790800 -379.18093 -379.18093 -0.001629482 -0.022175124 -0.12153641 0.13882308 -379.18093 0 1790900 -379.18093 -379.18093 0.0065635948 -0.016939527 0.012498348 0.024131964 -379.18093 0 1791000 -379.18093 -379.18093 9.8597006e-05 -0.00053231023 0.00013354547 0.00069455577 -379.18093 0 1791100 -379.18093 -379.18093 4.8532942e-05 4.6707406e-05 5.1292158e-05 4.7599262e-05 -379.18093 0 1791200 -379.18093 -379.18093 -4.0157737e-08 -4.4760927e-08 -4.4083691e-08 -3.1628594e-08 -379.18093 0 1791300 -379.18093 -379.18093 -1.3152669e-08 -1.9153551e-08 -2.0878199e-08 5.7374271e-10 -379.18093 0 1791323 -379.18093 -379.18093 1.4005634e-08 1.4000977e-08 1.0341745e-08 1.767418e-08 -379.18093 0 Loop time of 1.82775 on 1 procs for 929 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.17918768 -379.180926355 -379.180926355 Force two-norm initial, final = 0.595332 3.46829e-11 Force max component initial, final = 0.432917 1.54689e-11 Final line search alpha, max atom move = 1 1.54689e-11 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.462 | 1.462 | 1.462 | 0.0 | 79.99 Neigh | 0.20707 | 0.20707 | 0.20707 | 0.0 | 11.33 Comm | 0.048393 | 0.048393 | 0.048393 | 0.0 | 2.65 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.01 Modify | 0.00096846 | 0.00096846 | 0.00096846 | 0.0 | 0.05 Other | | 0.109 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 Neighbor list builds = 285 Dangerous builds = 210 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1791323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1791323 -379.12901 -379.12901 -146.55028 -570.66694 -214.79803 345.81414 -379.12901 0 1791400 -379.12962 -379.12962 13.855832 5.6053863 -5.8675671 41.829677 -379.12962 0 1791500 -379.12967 -379.12967 -1.376878 -2.7095186 -0.5924297 -0.82868577 -379.12967 0 1791600 -379.12967 -379.12967 -1.5851267 -1.0281076 -1.0528558 -2.6744167 -379.12967 0 1791700 -379.12967 -379.12967 -0.69696981 -0.69417681 -0.72917183 -0.66756081 -379.12967 0 1791800 -379.12967 -379.12967 -0.23453861 -0.32991462 -0.24050515 -0.13319606 -379.12967 0 1791900 -379.12967 -379.12967 0.0088640956 0.024773956 0.016767133 -0.014948802 -379.12967 0 1792000 -379.12967 -379.12967 0.00075622047 0.003883671 0.0051948361 -0.0068098457 -379.12967 0 1792100 -379.12967 -379.12967 2.4463768e-05 1.1232465e-05 -6.0564403e-07 6.2764483e-05 -379.12967 0 1792200 -379.12967 -379.12967 -1.2731917e-07 -6.3564515e-08 -1.6650409e-07 -1.5188892e-07 -379.12967 0 1792300 -379.12967 -379.12967 -2.4783003e-08 -7.3873071e-08 -2.4714791e-08 2.4238854e-08 -379.12967 0 1792343 -379.12967 -379.12967 7.5094549e-09 3.7859789e-08 3.7164913e-09 -1.9047916e-08 -379.12967 0 Loop time of 1.8301 on 1 procs for 1020 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.129009736 -379.129668278 -379.129668278 Force two-norm initial, final = 0.61523 3.74376e-11 Force max component initial, final = 0.49971 3.31636e-11 Final line search alpha, max atom move = 1 3.31636e-11 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.604 | 1.604 | 1.604 | 0.0 | 87.64 Neigh | 0.062626 | 0.062626 | 0.062626 | 0.0 | 3.42 Comm | 0.042113 | 0.042113 | 0.042113 | 0.0 | 2.30 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.01 Modify | 0.0011704 | 0.0011704 | 0.0011704 | 0.0 | 0.06 Other | | 0.12 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1792343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1792343 -379.09827 -379.09827 -126.3786 -434.83225 -152.21621 207.91266 -379.09827 0 1792400 -379.09846 -379.09846 -16.377737 -1.6085192 -17.12164 -30.403051 -379.09846 0 1792500 -379.0985 -379.0985 -0.39654232 -3.5233741 1.2397323 1.0940148 -379.0985 0 1792600 -379.0985 -379.0985 -7.4384442 -5.42957 -8.0366883 -8.8490743 -379.0985 0 1792700 -379.0985 -379.0985 0.021342917 -0.43264315 0.21266935 0.28400255 -379.0985 0 1792800 -379.0985 -379.0985 0.19833916 0.22916796 0.24292089 0.12292863 -379.0985 0 1792900 -379.0985 -379.0985 0.014465844 0.022351146 0.014958153 0.006088233 -379.0985 0 1793000 -379.0985 -379.0985 0.00065473641 0.00091559384 0.001187099 -0.00013848358 -379.0985 0 1793100 -379.0985 -379.0985 9.0322533e-06 1.3846191e-05 1.4927919e-05 -1.6773508e-06 -379.0985 0 1793131 -379.0985 -379.0985 -8.5077857e-05 3.0162642e-06 -1.3702436e-05 -0.0002445474 -379.0985 0 Loop time of 1.43501 on 1 procs for 788 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.098272732 -379.098499656 -379.098499656 Force two-norm initial, final = 0.443123 2.15117e-07 Force max component initial, final = 0.380777 2.14096e-07 Final line search alpha, max atom move = 1 2.14096e-07 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2615 | 1.2615 | 1.2615 | 0.0 | 87.91 Neigh | 0.04417 | 0.04417 | 0.04417 | 0.0 | 3.08 Comm | 0.033126 | 0.033126 | 0.033126 | 0.0 | 2.31 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 0.06 Other | | 0.09521 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 Neighbor list builds = 64 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1793131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1793131 -379.08949 -379.08949 -40.413663 -120.52038 -59.709456 58.988849 -379.08949 0 1793200 -379.08953 -379.08953 12.790058 15.984534 10.29125 12.094391 -379.08953 0 1793300 -379.08954 -379.08954 -0.87285069 -2.2810519 0.2719673 -0.60946744 -379.08954 0 1793400 -379.08954 -379.08954 2.0681719 1.5432298 3.2537958 1.4074902 -379.08954 0 1793500 -379.08954 -379.08954 0.83094356 0.87604231 0.55790671 1.0588817 -379.08954 0 1793600 -379.08954 -379.08954 0.0090145685 0.00030677142 -0.027941203 0.054678137 -379.08954 0 1793700 -379.08954 -379.08954 3.8985831e-05 -3.5077178e-05 0.00018029854 -2.8263871e-05 -379.08954 0 1793800 -379.08954 -379.08954 0.0001658396 0.00061058479 0.00044219919 -0.00055526519 -379.08954 0 1793900 -379.08954 -379.08954 2.8997721e-08 1.5470354e-06 -3.1794789e-06 1.7194367e-06 -379.08954 0 1794000 -379.08954 -379.08954 -6.4235707e-09 -6.4524436e-09 -7.0559285e-09 -5.7623401e-09 -379.08954 0 1794041 -379.08954 -379.08954 6.0191668e-10 4.0413152e-10 3.7500633e-09 -2.3484448e-09 -379.08954 0 Loop time of 1.61043 on 1 procs for 910 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.089492089 -379.08953769 -379.08953769 Force two-norm initial, final = 0.129017 5.24367e-12 Force max component initial, final = 0.105536 3.28382e-12 Final line search alpha, max atom move = 1 3.28382e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4216 | 1.4216 | 1.4216 | 0.0 | 88.27 Neigh | 0.045148 | 0.045148 | 0.045148 | 0.0 | 2.80 Comm | 0.036832 | 0.036832 | 0.036832 | 0.0 | 2.29 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.00093055 | 0.00093055 | 0.00093055 | 0.0 | 0.06 Other | | 0.1058 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5946 ave 5946 max 5946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 Neighbor list builds = 66 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1794041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794041 -379.1036 -379.1036 53.563357 234.51343 41.438679 -115.26204 -379.1036 0 1794100 -379.10369 -379.10369 7.1155016 6.8991979 5.6115505 8.8357564 -379.10369 0 1794200 -379.10369 -379.10369 -1.0947486 2.7889935 -2.7921091 -3.2811302 -379.10369 0 1794300 -379.1037 -379.1037 -0.11013135 0.0083956917 -0.10747105 -0.23131869 -379.1037 0 1794400 -379.1037 -379.1037 -0.0064987905 -0.036387224 -0.032278064 0.049168917 -379.1037 0 1794500 -379.1037 -379.1037 -6.3391715e-05 -8.5252386e-05 -0.00014185345 3.6930695e-05 -379.1037 0 1794600 -379.1037 -379.1037 -5.716273e-05 -2.4284921e-05 -8.9099003e-05 -5.8104267e-05 -379.1037 0 1794700 -379.1037 -379.1037 3.0974713e-08 3.1787403e-09 -1.4708315e-08 1.0445371e-07 -379.1037 0 1794738 -379.1037 -379.1037 -3.040962e-08 -3.0353178e-08 -2.9659781e-08 -3.1215902e-08 -379.1037 0 Loop time of 1.23315 on 1 procs for 697 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.103598198 -379.103696986 -379.103696986 Force two-norm initial, final = 0.232155 4.95663e-11 Force max component initial, final = 0.205354 2.73377e-11 Final line search alpha, max atom move = 1 2.73377e-11 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1018 | 1.1018 | 1.1018 | 0.0 | 89.35 Neigh | 0.020029 | 0.020029 | 0.020029 | 0.0 | 1.62 Comm | 0.027765 | 0.027765 | 0.027765 | 0.0 | 2.25 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 0.06 Other | | 0.08267 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 Neighbor list builds = 30 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1794738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794738 -379.1397 -379.1397 106.56784 505.20079 127.49527 -312.99255 -379.1397 0 1794800 -379.14012 -379.14012 8.6408946 24.366773 -16.614678 18.170588 -379.14012 0 1794900 -379.14016 -379.14016 -2.5519812 -9.8456742 6.8058155 -4.6160849 -379.14016 0 1795000 -379.14017 -379.14017 7.7393456 3.8116946 8.417052 10.98929 -379.14017 0 1795100 -379.14017 -379.14017 -1.5034322 -3.1657359 -0.3136031 -1.0309577 -379.14017 0 1795200 -379.14017 -379.14017 -0.009184026 0.039196862 -0.03639103 -0.030357909 -379.14017 0 1795300 -379.14017 -379.14017 0.00034562962 -0.015549194 0.047740515 -0.031154433 -379.14017 0 1795307 -379.14017 -379.14017 -8.9852249e-05 0.0068139775 0.00098465867 -0.0080681929 -379.14017 0 Loop time of 1.01275 on 1 procs for 569 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.139699445 -379.140169257 -379.140169257 Force two-norm initial, final = 0.533237 1.03222e-05 Force max component initial, final = 0.442386 7.06697e-06 Final line search alpha, max atom move = 1 7.06697e-06 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86822 | 0.86822 | 0.86822 | 0.0 | 85.73 Neigh | 0.056077 | 0.056077 | 0.056077 | 0.0 | 5.54 Comm | 0.024185 | 0.024185 | 0.024185 | 0.0 | 2.39 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.06 Other | | 0.06357 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35814 ave 35814 max 35814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35814 Ave neighs/atom = 308.741 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1795307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1795307 -379.19659 -379.19659 63.749441 548.69592 182.10537 -539.55297 -379.19659 0 1795400 -379.19803 -379.19803 -6.2213744 0.71013195 -12.415303 -6.9589523 -379.19803 0 1795500 -379.19804 -379.19804 -0.25029157 -1.1083498 0.75172912 -0.39425406 -379.19804 0 1795600 -379.19804 -379.19804 -0.12329137 -0.081141395 -0.1073951 -0.18133763 -379.19804 0 1795700 -379.19804 -379.19804 -0.15112027 -0.20209753 -0.10573782 -0.14552545 -379.19804 0 1795800 -379.19804 -379.19804 -0.00021396574 -0.00018712867 -0.00046016622 5.3976631e-06 -379.19804 0 1795900 -379.19804 -379.19804 -0.00019931813 -3.2018015e-05 -0.00045347517 -0.00011246122 -379.19804 0 1796000 -379.19804 -379.19804 -1.276258e-05 -2.426428e-05 3.3396799e-05 -4.742026e-05 -379.19804 0 1796100 -379.19804 -379.19804 1.0634788e-07 8.3648343e-07 -8.3891792e-07 3.2147813e-07 -379.19804 0 1796169 -379.19804 -379.19804 -5.1053282e-09 -7.3611929e-09 -5.5403145e-09 -2.4144771e-09 -379.19804 0 Loop time of 1.52235 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 = -379.196590632 -379.198044767 -379.198044767 Force two-norm initial, final = 0.695338 1.0461e-11 Force max component initial, final = 0.480462 6.44273e-12 Final line search alpha, max atom move = 1 6.44273e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3277 | 1.3277 | 1.3277 | 0.0 | 87.22 Neigh | 0.058523 | 0.058523 | 0.058523 | 0.0 | 3.84 Comm | 0.035776 | 0.035776 | 0.035776 | 0.0 | 2.35 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.00090647 | 0.00090647 | 0.00090647 | 0.0 | 0.06 Other | | 0.0992 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35814 ave 35814 max 35814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35814 Ave neighs/atom = 308.741 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 : 1796169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1796169 -379.27686 -379.27686 -107.1278 280.58886 200.08154 -802.05378 -379.27686 0 1796200 -379.28 -379.28 -30.469547 -44.813968 -42.982594 -3.6120779 -379.28 0 1796300 -379.28052 -379.28052 1.6412096 -5.1426149 5.7274927 4.338751 -379.28052 0 1796400 -379.28052 -379.28052 -4.2229413 -6.9843398 -1.7850858 -3.8993984 -379.28052 0 1796500 -379.28052 -379.28052 -0.56927506 0.097878802 -0.99435307 -0.8113509 -379.28052 0 1796600 -379.28052 -379.28052 -0.094294097 -0.063689742 -0.15187089 -0.067321662 -379.28052 0 1796700 -379.28052 -379.28052 -0.013908376 -0.02186491 -0.0095404921 -0.010319725 -379.28052 0 1796800 -379.28052 -379.28052 -0.009057183 -0.0035235696 -0.011611314 -0.012036666 -379.28052 0 1796900 -379.28052 -379.28052 -2.8800607e-05 8.1125414e-06 8.870186e-06 -0.00010338455 -379.28052 0 1797000 -379.28052 -379.28052 1.6092444e-09 1.3542056e-08 -1.2176292e-08 3.4619686e-09 -379.28052 0 1797088 -379.28052 -379.28052 7.4755729e-09 1.1179907e-08 6.6450402e-09 4.6017712e-09 -379.28052 0 Loop time of 1.6306 on 1 procs for 919 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.276858075 -379.280523907 -379.280523907 Force two-norm initial, final = 0.773167 1.24955e-11 Force max component initial, final = 0.702206 9.78257e-12 Final line search alpha, max atom move = 1 9.78257e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4384 | 1.4384 | 1.4384 | 0.0 | 88.21 Neigh | 0.044439 | 0.044439 | 0.044439 | 0.0 | 2.73 Comm | 0.037612 | 0.037612 | 0.037612 | 0.0 | 2.31 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.0010262 | 0.0010262 | 0.0010262 | 0.0 | 0.06 Other | | 0.109 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35810 ave 35810 max 35810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35810 Ave neighs/atom = 308.707 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 : 1797088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1797088 -379.3874 -379.3874 -247.64661 54.020965 178.32076 -975.28155 -379.3874 0 1797100 -379.39121 -379.39121 136.60159 70.597574 -13.491623 352.69882 -379.39121 0 1797200 -379.39306 -379.39306 -18.473276 -43.189584 -8.2104489 -4.0197962 -379.39306 0 1797300 -379.39308 -379.39308 -3.4410397 -6.6277568 -1.2419909 -2.4533714 -379.39308 0 1797400 -379.39308 -379.39308 0.048224722 0.10734292 0.12782701 -0.090495762 -379.39308 0 1797500 -379.39308 -379.39308 -0.0084424203 -0.036662534 -0.04618632 0.057521593 -379.39308 0 1797600 -379.39308 -379.39308 -0.0086152086 -0.0063843746 -0.01123425 -0.0082270015 -379.39308 0 1797700 -379.39308 -379.39308 -1.8462229e-05 0.00021957048 0.0002128065 -0.00048776366 -379.39308 0 1797800 -379.39308 -379.39308 -6.3194714e-08 9.1134492e-08 -2.1667833e-07 -6.4040304e-08 -379.39308 0 1797896 -379.39308 -379.39308 -2.7288351e-09 5.0481522e-08 1.250191e-08 -7.1169937e-08 -379.39308 0 Loop time of 1.39803 on 1 procs for 808 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.387401436 -379.393081369 -379.393081369 Force two-norm initial, final = 0.885288 9.13861e-11 Force max component initial, final = 0.853525 6.22973e-11 Final line search alpha, max atom move = 1 6.22973e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2148 | 1.2148 | 1.2148 | 0.0 | 86.89 Neigh | 0.058515 | 0.058515 | 0.058515 | 0.0 | 4.19 Comm | 0.033133 | 0.033133 | 0.033133 | 0.0 | 2.37 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00084686 | 0.00084686 | 0.00084686 | 0.0 | 0.06 Other | | 0.09056 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35855 ave 35855 max 35855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35855 Ave neighs/atom = 309.095 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 : 1797896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1797896 -379.52915 -379.52915 -294.12411 33.595179 93.573886 -1009.5414 -379.52915 0 1797900 -379.53105 -379.53105 -1411.2896 -1558.2685 -1930.384 -745.21642 -379.53105 0 1798000 -379.53529 -379.53529 -44.48405 -26.783633 -43.275788 -63.392729 -379.53529 0 1798100 -379.53537 -379.53537 0.060813668 -0.33844517 0.91754493 -0.39665876 -379.53537 0 1798200 -379.53537 -379.53537 -0.91414526 -1.9899191 -2.8114387 2.058922 -379.53537 0 1798300 -379.53538 -379.53538 1.1681482 0.87588078 0.72935247 1.8992114 -379.53538 0 1798400 -379.53538 -379.53538 0.0031143442 0.0022650874 0.0025270843 0.0045508607 -379.53538 0 1798500 -379.53538 -379.53538 3.9236833e-05 -8.0175579e-05 6.6323788e-05 0.00013156229 -379.53538 0 1798600 -379.53538 -379.53538 6.6869642e-07 -3.0292469e-05 1.6551418e-05 1.574714e-05 -379.53538 0 1798700 -379.53538 -379.53538 -4.0231869e-08 -4.0935357e-08 -6.7956886e-08 -1.1803365e-08 -379.53538 0 1798800 -379.53538 -379.53538 -1.5070123e-08 5.7354255e-09 -3.3953312e-08 -1.6992484e-08 -379.53538 0 1798802 -379.53538 -379.53538 -5.8408428e-09 -1.266924e-08 3.0743293e-10 -5.160721e-09 -379.53538 0 Loop time of 1.62197 on 1 procs for 906 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.529146237 -379.535375971 -379.535375971 Force two-norm initial, final = 0.911313 1.97699e-11 Force max component initial, final = 0.883048 1.10756e-11 Final line search alpha, max atom move = 1 1.10756e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3889 | 1.3889 | 1.3889 | 0.0 | 85.63 Neigh | 0.088281 | 0.088281 | 0.088281 | 0.0 | 5.44 Comm | 0.039425 | 0.039425 | 0.039425 | 0.0 | 2.43 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.02 Modify | 0.00092745 | 0.00092745 | 0.00092745 | 0.0 | 0.06 Other | | 0.1042 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35903 ave 35903 max 35903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35903 Ave neighs/atom = 309.509 Neighbor list builds = 115 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 : 1798802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1798802 -379.69567 -379.69567 -292.6953 122.39264 -27.828859 -972.64969 -379.69567 0 1798900 -379.70174 -379.70174 47.789797 2.7915606 95.069534 45.508295 -379.70174 0 1799000 -379.70178 -379.70178 0.75423104 -4.0566138 6.0217654 0.29754157 -379.70178 0 1799100 -379.70178 -379.70178 -0.070717471 -0.30255693 0.56540861 -0.47500409 -379.70178 0 1799200 -379.70178 -379.70178 -0.0038430593 -0.0054231778 -0.0039247911 -0.0021812089 -379.70178 0 1799300 -379.70178 -379.70178 0.00033506317 0.00040638235 0.00026370519 0.00033510198 -379.70178 0 1799400 -379.70178 -379.70178 1.6907639e-08 8.1930908e-08 9.7456205e-09 -4.0953612e-08 -379.70178 0 1799419 -379.70178 -379.70178 -4.0926867e-09 -4.8370794e-07 -9.2979485e-08 5.6440936e-07 -379.70178 0 Loop time of 1.12763 on 1 procs for 617 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.695666565 -379.701776302 -379.701776302 Force two-norm initial, final = 0.888906 6.56376e-10 Force max component initial, final = 0.850371 4.93503e-10 Final line search alpha, max atom move = 1 4.93503e-10 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96204 | 0.96204 | 0.96204 | 0.0 | 85.32 Neigh | 0.063164 | 0.063164 | 0.063164 | 0.0 | 5.60 Comm | 0.028367 | 0.028367 | 0.028367 | 0.0 | 2.52 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 0.06 Other | | 0.07326 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35943 ave 35943 max 35943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35943 Ave neighs/atom = 309.853 Neighbor list builds = 92 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1799419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1799419 -379.87738 -379.87738 -237.89352 266.39354 -71.416928 -908.65716 -379.87738 0 1799500 -379.88284 -379.88284 21.691928 29.930841 51.603345 -16.4584 -379.88284 0 1799600 -379.8829 -379.8829 3.5316609 3.1693864 0.43792081 6.9876755 -379.8829 0 1799700 -379.8829 -379.8829 1.8911873 1.9037537 1.9110462 1.8587621 -379.8829 0 1799800 -379.8829 -379.8829 0.94562069 2.5286681 0.38666319 -0.078469193 -379.8829 0 1799900 -379.8829 -379.8829 0.0075198023 0.01260073 0.021305819 -0.011347142 -379.8829 0 1800000 -379.8829 -379.8829 -0.010254341 -0.0066044335 -0.011935494 -0.012223096 -379.8829 0 1800100 -379.8829 -379.8829 5.3186118e-06 5.9775178e-07 -1.2172607e-05 2.753069e-05 -379.8829 0 1800200 -379.8829 -379.8829 -3.6200184e-08 -7.6760046e-08 -1.9941557e-07 1.6757507e-07 -379.8829 0 1800234 -379.8829 -379.8829 1.1680612e-09 -7.048391e-09 3.5067874e-09 7.0457873e-09 -379.8829 0 Loop time of 1.51158 on 1 procs for 815 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.877379424 -379.882902395 -379.882902395 Force two-norm initial, final = 0.864655 9.75987e-12 Force max component initial, final = 0.79411 6.1585e-12 Final line search alpha, max atom move = 1 6.1585e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2518 | 1.2518 | 1.2518 | 0.0 | 82.82 Neigh | 0.12406 | 0.12406 | 0.12406 | 0.0 | 8.21 Comm | 0.03878 | 0.03878 | 0.03878 | 0.0 | 2.57 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.06 Other | | 0.09589 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35943 ave 35943 max 35943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35943 Ave neighs/atom = 309.853 Neighbor list builds = 170 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1800234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1800234 -380.06246 -380.06246 -177.49508 395.6916 -33.428365 -894.74847 -380.06246 0 1800300 -380.06732 -380.06732 -57.32438 -55.395543 -61.682981 -54.894615 -380.06732 0 1800400 -380.0674 -380.0674 -0.14951296 1.705327 -1.0260263 -1.1278396 -380.0674 0 1800500 -380.0674 -380.0674 -0.040160629 0.076439987 0.1532964 -0.35021828 -380.0674 0 1800600 -380.0674 -380.0674 -0.030671515 0.037148257 0.078568229 -0.20773103 -380.0674 0 1800700 -380.0674 -380.0674 -0.00047676721 -0.00032269737 -0.00067973308 -0.00042787118 -380.0674 0 1800800 -380.0674 -380.0674 3.4444962e-06 2.3078116e-06 -3.8105196e-06 1.1836197e-05 -380.0674 0 1800831 -380.0674 -380.0674 -9.6306015e-09 4.8748825e-07 -2.8046197e-07 -2.3591808e-07 -380.0674 0 Loop time of 1.084 on 1 procs for 597 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.06246004 -380.067403531 -380.067403531 Force two-norm initial, final = 0.887166 7.17167e-10 Force max component initial, final = 0.781738 4.25671e-10 Final line search alpha, max atom move = 1 4.25671e-10 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92315 | 0.92315 | 0.92315 | 0.0 | 85.16 Neigh | 0.062446 | 0.062446 | 0.062446 | 0.0 | 5.76 Comm | 0.026881 | 0.026881 | 0.026881 | 0.0 | 2.48 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.06 Other | | 0.07075 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 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 : 1800831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1800831 -380.2399 -380.2399 -164.16478 426.60466 47.732516 -966.83151 -380.2399 0 1800900 -380.24433 -380.24433 -1.7692323 54.411988 -44.966069 -14.753615 -380.24433 0 1801000 -380.2444 -380.2444 -0.84036803 -3.0093187 4.7935423 -4.3053277 -380.2444 0 1801100 -380.2444 -380.2444 -0.79611424 -1.5018577 -0.64316453 -0.24332045 -380.2444 0 1801200 -380.2444 -380.2444 0.003573445 -0.0058996683 -0.0051991868 0.02181919 -380.2444 0 1801300 -380.2444 -380.2444 -0.00015409619 -0.0011914962 0.00026211558 0.0004670921 -380.2444 0 1801400 -380.2444 -380.2444 1.1766164e-05 4.3853141e-05 8.5659331e-06 -1.7120581e-05 -380.2444 0 1801500 -380.2444 -380.2444 -3.4864954e-08 -8.1766077e-07 -8.0623829e-08 7.9368974e-07 -380.2444 0 1801566 -380.2444 -380.2444 5.4090882e-09 -1.362322e-08 2.2658587e-08 7.191898e-09 -380.2444 0 Loop time of 1.27446 on 1 procs for 735 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.239895417 -380.244399204 -380.244399204 Force two-norm initial, final = 0.949734 3.54654e-11 Force max component initial, final = 0.844563 1.97916e-11 Final line search alpha, max atom move = 1 1.97916e-11 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1001 | 1.1001 | 1.1001 | 0.0 | 86.32 Neigh | 0.059911 | 0.059911 | 0.059911 | 0.0 | 4.70 Comm | 0.030928 | 0.030928 | 0.030928 | 0.0 | 2.43 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.0007484 | 0.0007484 | 0.0007484 | 0.0 | 0.06 Other | | 0.08259 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 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 : 1801566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1801566 -380.40045 -380.40045 -208.463 268.69018 104.41741 -998.4966 -380.40045 0 1801600 -380.40381 -380.40381 27.746999 79.817384 8.0614429 -4.6378313 -380.40381 0 1801700 -380.40404 -380.40404 0.1362437 1.3413152 7.3759577 -8.3085418 -380.40404 0 1801800 -380.40406 -380.40406 9.3173054 5.9988672 5.3216004 16.631449 -380.40406 0 1801900 -380.40406 -380.40406 0.10925834 0.46566226 -0.052720524 -0.085166716 -380.40406 0 1802000 -380.40406 -380.40406 0.032288617 0.031484099 0.025695789 0.039685962 -380.40406 0 1802100 -380.40406 -380.40406 -6.9142416e-05 -2.6717383e-06 -6.8930955e-05 -0.00013582455 -380.40406 0 1802200 -380.40406 -380.40406 9.2174561e-08 9.6892755e-08 1.6793042e-07 1.1700509e-08 -380.40406 0 1802294 -380.40406 -380.40406 2.7914453e-09 -4.1274855e-10 4.2539248e-09 4.5331596e-09 -380.40406 0 Loop time of 1.36722 on 1 procs for 728 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.400445282 -380.404061042 -380.404061042 Force two-norm initial, final = 0.92782 7.14221e-12 Force max component initial, final = 0.872105 3.96078e-12 Final line search alpha, max atom move = 1 3.96078e-12 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1351 | 1.1351 | 1.1351 | 0.0 | 83.02 Neigh | 0.10917 | 0.10917 | 0.10917 | 0.0 | 7.98 Comm | 0.034875 | 0.034875 | 0.034875 | 0.0 | 2.55 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.05 Other | | 0.08717 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 Neighbor list builds = 156 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1802294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1802294 -380.53672 -380.53672 -311.40514 -118.30374 84.46945 -900.38113 -380.53672 0 1802300 -380.53822 -380.53822 166.89249 199.81062 121.22647 179.64039 -380.53822 0 1802400 -380.53901 -380.53901 -20.013377 -32.60755 34.612039 -62.044621 -380.53901 0 1802500 -380.53905 -380.53905 -0.84208051 -0.71249823 -0.84228099 -0.97146231 -380.53905 0 1802600 -380.53905 -380.53905 0.19644133 0.22780689 0.56555033 -0.20403321 -380.53905 0 1802700 -380.53905 -380.53905 0.0047548538 -0.037139132 -0.012595607 0.0639993 -380.53905 0 1802800 -380.53905 -380.53905 -0.0012988993 -0.00068355868 -0.0026248659 -0.00058827339 -380.53905 0 1802900 -380.53905 -380.53905 0.0011733765 0.00086606646 0.00036471101 0.002289352 -380.53905 0 1803000 -380.53905 -380.53905 -0.0012107746 -0.0011893604 -0.0011955541 -0.0012474095 -380.53905 0 1803100 -380.53905 -380.53905 -1.9007247e-06 -1.7661191e-06 -4.8010135e-06 8.6495867e-07 -380.53905 0 1803173 -380.53905 -380.53905 -1.9955741e-09 1.3293273e-08 6.3561453e-09 -2.563614e-08 -380.53905 0 Loop time of 1.52391 on 1 procs for 879 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.536715037 -380.539046246 -380.539046246 Force two-norm initial, final = 0.811111 2.61706e-11 Force max component initial, final = 0.786303 2.23925e-11 Final line search alpha, max atom move = 1 2.23925e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3037 | 1.3037 | 1.3037 | 0.0 | 85.55 Neigh | 0.084509 | 0.084509 | 0.084509 | 0.0 | 5.55 Comm | 0.037205 | 0.037205 | 0.037205 | 0.0 | 2.44 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.01 Modify | 0.00085402 | 0.00085402 | 0.00085402 | 0.0 | 0.06 Other | | 0.09742 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36030 ave 36030 max 36030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36030 Ave neighs/atom = 310.603 Neighbor list builds = 122 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 : 1803173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1803173 -380.64381 -380.64381 -358.45363 -455.70609 93.483541 -713.13834 -380.64381 0 1803200 -380.6449 -380.6449 -5.7063558 79.804984 -85.8464 -11.077651 -380.6449 0 1803300 -380.64509 -380.64509 -7.0573741 -12.913271 -3.4292281 -4.8296232 -380.64509 0 1803400 -380.64509 -380.64509 -0.48795627 0.94521937 0.34758738 -2.7566756 -380.64509 0 1803500 -380.64509 -380.64509 -1.1604512 -0.59841665 -1.2017721 -1.6811648 -380.64509 0 1803600 -380.64509 -380.64509 -0.12767635 -0.037997801 -0.50963762 0.16460637 -380.64509 0 1803700 -380.64509 -380.64509 -0.0001863505 -0.00075687341 0.0010832441 -0.00088542222 -380.64509 0 1803800 -380.64509 -380.64509 -0.0001738066 -0.00020488169 9.0301587e-06 -0.00032556828 -380.64509 0 1803900 -380.64509 -380.64509 7.1589778e-06 4.3414088e-06 9.6714689e-06 7.4640556e-06 -380.64509 0 1803921 -380.64509 -380.64509 -1.7448003e-07 -6.7173986e-08 -1.1815008e-07 -3.3811601e-07 -380.64509 0 Loop time of 1.30126 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 = -380.643807638 -380.645092244 -380.645092244 Force two-norm initial, final = 0.751095 3.98164e-10 Force max component initial, final = 0.622663 2.95231e-10 Final line search alpha, max atom move = 1 2.95231e-10 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1407 | 1.1407 | 1.1407 | 0.0 | 87.66 Neigh | 0.042559 | 0.042559 | 0.042559 | 0.0 | 3.27 Comm | 0.030461 | 0.030461 | 0.030461 | 0.0 | 2.34 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.00080514 | 0.00080514 | 0.00080514 | 0.0 | 0.06 Other | | 0.08655 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36062 ave 36062 max 36062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36062 Ave neighs/atom = 310.879 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 : 1803921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1803921 -380.71973 -380.71973 -336.45426 -639.73611 152.89367 -522.52035 -380.71973 0 1804000 -380.72044 -380.72044 -7.324627 -9.0041463 -3.7313364 -9.2383984 -380.72044 0 1804100 -380.72045 -380.72045 1.3429421 6.6263716 -0.28839163 -2.3091535 -380.72045 0 1804200 -380.72045 -380.72045 -1.3628664 -2.8588189 -0.047843736 -1.1819366 -380.72045 0 1804300 -380.72045 -380.72045 -0.28670918 0.21007409 -0.59544692 -0.47475472 -380.72045 0 1804400 -380.72045 -380.72045 0.00061192965 0.00053110887 0.0004789647 0.00082571538 -380.72045 0 1804500 -380.72045 -380.72045 5.2835892e-08 -1.0138131e-07 -2.7033033e-07 5.3021932e-07 -380.72045 0 1804600 -380.72045 -380.72045 -1.1837983e-08 -9.6598601e-09 -5.2381825e-09 -2.0615906e-08 -380.72045 0 1804608 -380.72045 -380.72045 -2.3326655e-09 -8.7124395e-09 6.4067959e-09 -4.6923528e-09 -380.72045 0 Loop time of 1.22394 on 1 procs for 687 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.719733689 -380.720451806 -380.720451806 Force two-norm initial, final = 0.736561 1.07408e-11 Force max component initial, final = 0.558444 7.60612e-12 Final line search alpha, max atom move = 1 7.60612e-12 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0687 | 1.0687 | 1.0687 | 0.0 | 87.32 Neigh | 0.041826 | 0.041826 | 0.041826 | 0.0 | 3.42 Comm | 0.029216 | 0.029216 | 0.029216 | 0.0 | 2.39 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.01 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.06 Other | | 0.08323 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1804608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1804608 -380.76587 -380.76587 -268.99337 -704.52657 239.60839 -342.06191 -380.76587 0 1804700 -380.76628 -380.76628 -3.1471674 -1.3891836 -7.5393262 -0.51299228 -380.76628 0 1804800 -380.76629 -380.76629 -0.80771561 -2.2386133 1.2349565 -1.4194901 -380.76629 0 1804900 -380.76629 -380.76629 0.26807195 0.69061377 -0.40591705 0.51951912 -380.76629 0 1805000 -380.76629 -380.76629 -0.00038320363 -0.032001231 0.0038730757 0.026978544 -380.76629 0 1805100 -380.76629 -380.76629 0.04003612 0.04384854 0.031551945 0.044707874 -380.76629 0 1805200 -380.76629 -380.76629 -0.004303096 -0.0093459296 -0.0060955773 0.0025322189 -380.76629 0 1805300 -380.76629 -380.76629 -6.3571972e-06 8.5863681e-05 -0.0004326315 0.00032769623 -380.76629 0 1805400 -380.76629 -380.76629 -5.8416132e-07 -7.7474894e-07 -7.9203248e-07 -1.8570254e-07 -380.76629 0 1805500 -380.76629 -380.76629 4.0199027e-08 -6.2828028e-09 6.7620601e-08 5.9259283e-08 -380.76629 0 1805600 -380.76629 -380.76629 1.5736811e-09 -1.6150592e-09 -8.4415775e-10 7.1802603e-09 -380.76629 0 1805605 -380.76629 -380.76629 -1.5005842e-08 -1.5208154e-08 -1.2586372e-08 -1.7223001e-08 -380.76629 0 Loop time of 1.68485 on 1 procs for 997 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.765866428 -380.766288973 -380.766288973 Force two-norm initial, final = 0.716039 2.29743e-11 Force max component initial, final = 0.614861 1.50297e-11 Final line search alpha, max atom move = 1 1.50297e-11 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4902 | 1.4902 | 1.4902 | 0.0 | 88.45 Neigh | 0.042184 | 0.042184 | 0.042184 | 0.0 | 2.50 Comm | 0.039155 | 0.039155 | 0.039155 | 0.0 | 2.32 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01 Modify | 0.0010719 | 0.0010719 | 0.0010719 | 0.0 | 0.06 Other | | 0.112 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 63 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 : 1805605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1805605 -380.78468 -380.78468 -133.03348 -598.235 347.06846 -147.9339 -380.78468 0 1805700 -380.7849 -380.7849 2.5772864 0.63919229 11.227881 -4.135214 -380.7849 0 1805800 -380.78491 -380.78491 -0.17182237 0.44714606 0.32516848 -1.2877817 -380.78491 0 1805900 -380.78491 -380.78491 -0.28859106 -0.29817132 -0.28921858 -0.27838328 -380.78491 0 1806000 -380.78491 -380.78491 -0.15974197 -0.25523385 0.058845808 -0.28283787 -380.78491 0 1806100 -380.78491 -380.78491 0.0022445719 0.00045230321 0.0011150802 0.0051663322 -380.78491 0 1806139 -380.78491 -380.78491 -0.0052201609 -0.0069897904 0.0012680955 -0.0099387878 -380.78491 0 Loop time of 0.929991 on 1 procs for 534 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.784683067 -380.784906639 -380.784906639 Force two-norm initial, final = 0.617486 1.08032e-05 Force max component initial, final = 0.521998 8.67175e-06 Final line search alpha, max atom move = 1 8.67175e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82199 | 0.82199 | 0.82199 | 0.0 | 88.39 Neigh | 0.023364 | 0.023364 | 0.023364 | 0.0 | 2.51 Comm | 0.021688 | 0.021688 | 0.021688 | 0.0 | 2.33 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.06 Other | | 0.06225 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 1806139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1806139 -380.77793 -380.77793 51.558176 -352.21386 459.15309 47.735304 -380.77793 0 1806200 -380.77807 -380.77807 -3.5170999 -8.1248416 0.7826111 -3.2090691 -380.77807 0 1806300 -380.77807 -380.77807 1.0501266 1.2253434 1.6954152 0.22962132 -380.77807 0 1806400 -380.77807 -380.77807 0.61071256 0.31632839 0.57336566 0.94244363 -380.77807 0 1806500 -380.77807 -380.77807 4.173693 3.8372237 4.7973935 3.8864617 -380.77807 0 1806600 -380.77807 -380.77807 -0.038323712 0.09033228 -0.1064824 -0.098821013 -380.77807 0 1806700 -380.77807 -380.77807 -0.01317274 -0.035925439 0.010339172 -0.013931954 -380.77807 0 1806800 -380.77807 -380.77807 -0.00038681047 -0.00014579511 -0.00054686908 -0.00046776722 -380.77807 0 1806900 -380.77807 -380.77807 -6.6292013e-07 -3.0016586e-05 8.390503e-08 2.7943921e-05 -380.77807 0 1806957 -380.77807 -380.77807 3.7417107e-08 -6.4263888e-07 1.2513625e-07 6.2975395e-07 -380.77807 0 Loop time of 1.40524 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 = -380.77793445 -380.778071906 -380.778071906 Force two-norm initial, final = 0.506765 8.28899e-10 Force max component initial, final = 0.400602 5.60879e-10 Final line search alpha, max atom move = 1 5.60879e-10 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2709 | 1.2709 | 1.2709 | 0.0 | 90.44 Neigh | 0.0049171 | 0.0049171 | 0.0049171 | 0.0 | 0.35 Comm | 0.031437 | 0.031437 | 0.031437 | 0.0 | 2.24 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00089502 | 0.00089502 | 0.00089502 | 0.0 | 0.06 Other | | 0.09689 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 8 Dangerous builds = 4 All done Total wall time: 1:00:07 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.63909 3.63909 3.63909 Created orthogonal box = (0 0 0) to (4.45695 2.57322 121.86) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9426 5.14644 6.30308 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 1 1 26 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) = 4.409 | 4.409 | 4.409 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -379.83007 -379.83007 -276.51391 -1671.0104 -1671.0104 2512.479 -379.83007 0 100 -379.97553 -379.97553 236.35831 69.835765 69.835765 569.4034 -379.97553 0 200 -379.98341 -379.98341 -155.69525 -234.96354 -234.96354 2.8413238 -379.98341 0 300 -379.98619 -379.98619 -104.04968 -165.30396 -165.30396 18.458874 -379.98619 0 400 -379.98994 -379.98994 432.38403 113.12243 288.00744 896.02221 -379.98994 0 500 -379.9913 -379.9913 30.205504 16.700138 13.586884 60.329489 -379.9913 0 600 -380.40993 -380.40993 -791.17548 520.57016 -1281.608 -1612.4887 -380.40993 0 700 -380.73477 -380.73477 239.7732 225.90205 -207.46483 700.8824 -380.73477 0 800 -380.77142 -380.77142 -196.59951 -547.55384 -209.92139 167.67669 -380.77142 0 900 -380.79109 -380.79109 -375.43273 -255.78159 -457.51755 -412.99905 -380.79109 0 1000 -380.8089 -380.8089 109.50208 302.86187 147.01615 -121.37178 -380.8089 0 1100 -380.81236 -380.81236 160.47105 138.69162 117.88759 224.83393 -380.81236 0 1200 -380.81474 -380.81474 152.6598 122.21305 184.0648 151.70155 -380.81474 0 1300 -380.82088 -380.82088 -29.415997 -79.113226 -127.97264 118.83787 -380.82088 0 1400 -380.82203 -380.82203 98.27651 140.32081 138.82729 15.681428 -380.82203 0 1500 -380.82225 -380.82225 -41.298412 -38.230479 -54.872848 -30.791908 -380.82225 0 1600 -380.82236 -380.82236 -34.210367 -29.402061 -38.373693 -34.855346 -380.82236 0 1700 -380.8224 -380.8224 1.8704473 9.4146521 -3.8749477 0.071637557 -380.8224 0 1800 -380.82241 -380.82241 3.0710212 1.4518756 2.6503723 5.1108157 -380.82241 0 1900 -380.82241 -380.82241 2.6917435 4.4636086 6.0710965 -2.4594745 -380.82241 0 2000 -380.82242 -380.82242 1.8502738 2.2702242 2.5682392 0.71235795 -380.82242 0 2100 -380.82242 -380.82242 -2.5265086 -1.741628 -1.6866232 -4.1512745 -380.82242 0 2200 -380.82242 -380.82242 0.010631391 0.22096953 0.22711143 -0.41618679 -380.82242 0 2300 -380.82242 -380.82242 -2.6525435 -2.4211839 -2.5354542 -3.0009922 -380.82242 0 2400 -380.82242 -380.82242 -1.8535776 -1.0741934 -0.95430706 -3.5322322 -380.82242 0 2500 -380.82242 -380.82242 0.049185063 -0.07350419 0.19554796 0.025511419 -380.82242 0 2600 -380.82242 -380.82242 0.10294689 0.0086009249 0.16280736 0.13743237 -380.82242 0 2700 -380.82242 -380.82242 0.14596938 0.065368684 0.25965037 0.11288908 -380.82242 0 2800 -380.82242 -380.82242 -0.069978031 -0.12216882 -0.032940093 -0.054825175 -380.82242 0 2900 -380.82242 -380.82242 -0.012197787 -0.02441441 0.058309315 -0.070488266 -380.82242 0 3000 -380.82242 -380.82242 -0.022811137 -0.027170599 -0.010461943 -0.030800869 -380.82242 0 3100 -380.82242 -380.82242 0.00089672211 0.0060273551 -0.0066865152 0.0033493263 -380.82242 0 3200 -380.82242 -380.82242 0.00044925997 0.0013191417 0.00086157605 -0.00083293788 -380.82242 0 3300 -380.82242 -380.82242 0.00053931909 -6.9414947e-05 0.00083623081 0.00085114142 -380.82242 0 3400 -380.82242 -380.82242 0.00012898547 -8.472782e-05 0.00029372737 0.00017795687 -380.82242 0 3500 -380.82242 -380.82242 3.0121804e-06 -1.4604391e-05 -7.3375827e-06 3.0978515e-05 -380.82242 0 3600 -380.82242 -380.82242 -2.5678085e-07 -5.9304496e-07 5.223269e-09 -1.8252087e-07 -380.82242 0 3700 -380.82242 -380.82242 -5.8062677e-09 5.0089981e-08 -4.2073909e-08 -2.5434875e-08 -380.82242 0 3800 -380.82242 -380.82242 -3.5282289e-07 7.8404873e-08 -6.8944365e-07 -4.4742989e-07 -380.82242 0 3900 -380.82242 -380.82242 1.7715058e-08 2.7691343e-08 1.481763e-08 1.06362e-08 -380.82242 0 4000 -380.82242 -380.82242 -3.4588079e-09 1.0302775e-08 -2.207146e-09 -1.8472052e-08 -380.82242 0 4100 -380.82242 -380.82242 2.6393451e-09 -6.9386563e-10 4.3352282e-09 4.2766728e-09 -380.82242 0 4136 -380.82242 -380.82242 -3.7327145e-09 -2.3089299e-09 -6.2434143e-09 -2.6457993e-09 -380.82242 0 Loop time of 8.05651 on 1 procs for 4136 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.830073622 -380.822418588 -380.822418588 Force two-norm initial, final = 3.17839 6.47485e-12 Force max component initial, final = 2.19163 5.46313e-12 Final line search alpha, max atom move = 1 5.46313e-12 Iterations, force evaluations = 4136 8268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2307 | 6.2307 | 6.2307 | 0.0 | 77.34 Neigh | 1.1154 | 1.1154 | 1.1154 | 0.0 | 13.85 Comm | 0.22445 | 0.22445 | 0.22445 | 0.0 | 2.79 Output | 0.00096393 | 0.00096393 | 0.00096393 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4849 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5928 ave 5928 max 5928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36174 ave 36174 max 36174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36174 Ave neighs/atom = 311.845 Neighbor list builds = 1556 Dangerous builds = 1112 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 : 4136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4136 -380.76278 -380.76278 8.740678 -3712.4479 3523.1325 215.53741 -380.76278 0 4200 -380.78435 -380.78435 8.7488122 14.010565 -18.196525 30.432396 -380.78435 0 4300 -380.78501 -380.78501 -11.681977 -39.643292 -8.0545654 12.651927 -380.78501 0 4400 -380.78522 -380.78522 15.599536 19.520024 15.070252 12.208332 -380.78522 0 4500 -380.78532 -380.78532 -0.70414541 -16.999607 2.0576653 12.829506 -380.78532 0 4600 -380.78537 -380.78537 -7.7970537 11.995565 -43.074236 7.6875093 -380.78537 0 4700 -380.78541 -380.78541 -10.776336 15.700049 -13.650445 -34.378613 -380.78541 0 4800 -380.7855 -380.7855 4.1428557 3.5549796 5.1063866 3.7672008 -380.7855 0 4900 -380.78551 -380.78551 1.9701051 -0.56932215 1.9018295 4.5778081 -380.78551 0 5000 -380.78553 -380.78553 -1.8546607 -3.7811828 -2.1047526 0.32195318 -380.78553 0 5100 -380.78553 -380.78553 4.5027419 3.7000005 6.7141396 3.0940855 -380.78553 0 5200 -380.78554 -380.78554 0.98911518 1.0760937 0.51040634 1.3808455 -380.78554 0 5300 -380.78554 -380.78554 2.955864 5.5588049 1.6971997 1.6115872 -380.78554 0 5400 -380.78554 -380.78554 0.021402435 0.1382842 0.047864007 -0.1219409 -380.78554 0 5500 -380.78554 -380.78554 0.019225355 -0.12817976 0.26788998 -0.082034153 -380.78554 0 5600 -380.78554 -380.78554 0.035162118 0.11671029 0.069252675 -0.080476611 -380.78554 0 5700 -380.78554 -380.78554 0.03931152 0.046675747 0.029747941 0.04151087 -380.78554 0 5800 -380.78554 -380.78554 -0.0049233484 0.01137864 0.0037100328 -0.029858718 -380.78554 0 5900 -380.78554 -380.78554 -0.00041958828 -0.0010960504 -0.00120674 0.0010440256 -380.78554 0 6000 -380.78554 -380.78554 -0.00133119 -0.00073868245 -0.0019020149 -0.0013528728 -380.78554 0 6100 -380.78554 -380.78554 -1.2136945e-05 -1.4683468e-05 -2.3474903e-05 1.7475371e-06 -380.78554 0 6200 -380.78554 -380.78554 5.9210054e-06 3.9775728e-05 -3.8209302e-05 1.619659e-05 -380.78554 0 6300 -380.78554 -380.78554 1.3165491e-05 1.61554e-05 9.7817655e-06 1.3559308e-05 -380.78554 0 6400 -380.78554 -380.78554 9.7947301e-08 -1.9188702e-07 2.3787097e-07 2.4785795e-07 -380.78554 0 6500 -380.78554 -380.78554 5.5938141e-09 -4.5110053e-10 -1.3201523e-09 1.8552695e-08 -380.78554 0 6600 -380.78554 -380.78554 -1.7749537e-09 3.0733118e-08 -2.6148065e-08 -9.9099142e-09 -380.78554 0 6700 -380.78554 -380.78554 8.7868285e-09 -6.4951429e-09 1.7813275e-08 1.5042354e-08 -380.78554 0 6716 -380.78554 -380.78554 3.3519254e-10 3.067074e-08 -3.0501838e-08 8.3667527e-10 -380.78554 0 Loop time of 4.59586 on 1 procs for 2580 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.762779825 -380.785537281 -380.785537281 Force two-norm initial, final = 4.47461 3.80692e-11 Force max component initial, final = 3.23942 2.68393e-11 Final line search alpha, max atom move = 1 2.68393e-11 Iterations, force evaluations = 2580 5160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9302 | 3.9302 | 3.9302 | 0.0 | 85.52 Neigh | 0.25241 | 0.25241 | 0.25241 | 0.0 | 5.49 Comm | 0.11234 | 0.11234 | 0.11234 | 0.0 | 2.44 Output | 0.0005703 | 0.0005703 | 0.0005703 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3004 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 340 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6716 -380.7852 -380.7852 2.414037 -66.574889 71.7619 2.0550992 -380.7852 0 6800 -380.7852 -380.7852 -0.62056033 -0.73912839 -0.36144301 -0.7611096 -380.7852 0 6900 -380.7852 -380.7852 0.0042492487 -0.005921804 0.0004940864 0.018175464 -380.7852 0 7000 -380.7852 -380.7852 -0.0002769417 -0.0005207966 -0.0004527565 0.00014272799 -380.7852 0 7100 -380.7852 -380.7852 1.9383631e-05 9.2088146e-05 6.893726e-05 -0.00010287451 -380.7852 0 7200 -380.7852 -380.7852 4.088546e-10 2.1352133e-07 -1.8491677e-07 -2.7377994e-08 -380.7852 0 7300 -380.7852 -380.7852 -2.6959193e-09 -2.788394e-09 -3.1614916e-09 -2.1378724e-09 -380.7852 0 7301 -380.7852 -380.7852 1.8981806e-09 -5.4852428e-10 2.6906296e-09 3.5524363e-09 -380.7852 0 Loop time of 0.957338 on 1 procs for 585 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.785199559 -380.785203386 -380.785203386 Force two-norm initial, final = 0.0854444 5.1113e-12 Force max component initial, final = 0.0626107 3.09943e-12 Final line search alpha, max atom move = 1 3.09943e-12 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86864 | 0.86864 | 0.86864 | 0.0 | 90.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021676 | 0.021676 | 0.021676 | 0.0 | 2.26 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.06 Other | | 0.0663 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7301 -380.7842 -380.7842 7.4844898 -59.105401 74.544328 7.0145427 -380.7842 0 7400 -380.78421 -380.78421 0.11095525 0.15584226 0.12588165 0.051141843 -380.78421 0 7500 -380.78421 -380.78421 -0.049331302 -0.053863896 -0.065076258 -0.029053753 -380.78421 0 7600 -380.78421 -380.78421 0.032550164 0.035264202 0.05597756 0.0064087315 -380.78421 0 7700 -380.78421 -380.78421 -0.00026183148 0.00023122621 -0.00062923222 -0.00038748842 -380.78421 0 7800 -380.78421 -380.78421 -1.2689012e-05 -7.1192862e-05 3.5390988e-05 -2.265163e-06 -380.78421 0 7900 -380.78421 -380.78421 -5.4153485e-07 -4.9191857e-07 -5.6723858e-07 -5.6544741e-07 -380.78421 0 8000 -380.78421 -380.78421 -1.0407474e-08 -2.1700015e-08 -7.0340063e-09 -2.4883996e-09 -380.78421 0 8029 -380.78421 -380.78421 6.3426016e-10 -2.0027682e-09 -6.5842077e-10 4.5639694e-09 -380.78421 0 Loop time of 1.21105 on 1 procs for 728 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.784201592 -380.784205303 -380.784205303 Force two-norm initial, final = 0.0832519 4.62553e-12 Force max component initial, final = 0.0650384 3.98198e-12 Final line search alpha, max atom move = 1 3.98198e-12 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0987 | 1.0987 | 1.0987 | 0.0 | 90.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02711 | 0.02711 | 0.02711 | 0.0 | 2.24 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 0.06 Other | | 0.08428 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8029 -380.78255 -380.78255 12.610675 -51.557082 77.423969 11.965137 -380.78255 0 8100 -380.78255 -380.78255 -1.0580839 -2.4973653 -0.46213875 -0.21474755 -380.78255 0 8200 -380.78255 -380.78255 0.010760171 0.0037652694 0.027235357 0.0012798863 -380.78255 0 8231 -380.78255 -380.78255 -0.0079608327 -0.0074280107 -0.01763129 0.0011768024 -380.78255 0 Loop time of 0.34463 on 1 procs for 202 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.78254637 -380.782550072 -380.782550072 Force two-norm initial, final = 0.0818598 2.73967e-05 Force max component initial, final = 0.0675511 1.53823e-05 Final line search alpha, max atom move = 1 1.53823e-05 Iterations, force evaluations = 202 404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31214 | 0.31214 | 0.31214 | 0.0 | 90.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0077522 | 0.0077522 | 0.0077522 | 0.0 | 2.25 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.01 Modify | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.06 Other | | 0.02448 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8231 -380.78024 -380.78024 17.864862 -43.697857 80.125344 17.167099 -380.78024 0 8300 -380.78025 -380.78025 -0.14587949 -0.050292833 -0.15338018 -0.23396546 -380.78025 0 8400 -380.78025 -380.78025 -0.011618239 -0.004874054 0.052834665 -0.08281533 -380.78025 0 8500 -380.78025 -380.78025 -0.0002608852 -0.00053861949 -0.0018552603 0.0016112242 -380.78025 0 8600 -380.78025 -380.78025 0.00018436232 -0.0024539863 0.002335163 0.00067191026 -380.78025 0 8700 -380.78025 -380.78025 2.6902465e-07 3.0201177e-07 1.7069293e-07 3.3436926e-07 -380.78025 0 8800 -380.78025 -380.78025 1.0670898e-08 7.1199334e-09 3.2182507e-09 2.1674508e-08 -380.78025 0 8824 -380.78025 -380.78025 2.6780213e-09 2.2827013e-09 3.3192027e-09 2.4321599e-09 -380.78025 0 Loop time of 0.971542 on 1 procs for 593 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.780241492 -380.780245265 -380.780245265 Force two-norm initial, final = 0.0810704 4.52125e-12 Force max component initial, final = 0.0699087 2.89586e-12 Final line search alpha, max atom move = 1 2.89586e-12 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88221 | 0.88221 | 0.88221 | 0.0 | 90.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021813 | 0.021813 | 0.021813 | 0.0 | 2.25 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00063634 | 0.00063634 | 0.00063634 | 0.0 | 0.07 Other | | 0.06674 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8824 -380.7773 -380.7773 22.464168 -36.267536 82.503941 21.156099 -380.7773 0 8900 -380.7773 -380.7773 -0.11749942 0.043080436 0.12852659 -0.5241053 -380.7773 0 9000 -380.7773 -380.7773 0.014172451 0.038741202 0.010971042 -0.0071948928 -380.7773 0 9100 -380.7773 -380.7773 0.0063236312 0.0046815391 -0.012543431 0.026832786 -380.7773 0 9200 -380.7773 -380.7773 -0.00039843039 -0.00032108224 -0.00042116973 -0.0004530392 -380.7773 0 9300 -380.7773 -380.7773 1.1321602e-07 7.2463846e-08 1.2642004e-07 1.4076418e-07 -380.7773 0 9400 -380.7773 -380.7773 -5.4886043e-10 -7.3948314e-10 -8.3427339e-10 -7.2824754e-11 -380.7773 0 Loop time of 0.973442 on 1 procs for 576 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.777295682 -380.777299582 -380.777299582 Force two-norm initial, final = 0.0808264 2.0825e-12 Force max component initial, final = 0.0719849 7.27879e-13 Final line search alpha, max atom move = 1 7.27879e-13 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88317 | 0.88317 | 0.88317 | 0.0 | 90.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021927 | 0.021927 | 0.021927 | 0.0 | 2.25 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.06 Other | | 0.06762 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9400 -380.77372 -380.77372 27.618112 -28.495352 84.984905 26.364782 -380.77372 0 9500 -380.77372 -380.77372 0.0023094871 0.50940901 0.34785124 -0.85033179 -380.77372 0 9600 -380.77372 -380.77372 0.00081334059 -8.5307645e-05 0.0040356546 -0.0015103252 -380.77372 0 9700 -380.77372 -380.77372 1.4803416e-05 0.00011221822 -2.9011534e-05 -3.8796438e-05 -380.77372 0 9800 -380.77372 -380.77372 -1.3736847e-08 -3.0362132e-06 -3.2945682e-06 6.2895708e-06 -380.77372 0 9900 -380.77372 -380.77372 1.6810251e-08 3.5898343e-08 -2.1881588e-08 3.6413997e-08 -380.77372 0 9950 -380.77372 -380.77372 -2.0915372e-09 -3.9600008e-09 -9.064636e-10 -1.4081474e-09 -380.77372 0 Loop time of 0.923306 on 1 procs for 550 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 = -380.773718911 -380.77372319 -380.77372319 Force two-norm initial, final = 0.0815989 3.98699e-12 Force max component initial, final = 0.0741507 3.45536e-12 Final line search alpha, max atom move = 1 3.45536e-12 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83801 | 0.83801 | 0.83801 | 0.0 | 90.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020733 | 0.020733 | 0.020733 | 0.0 | 2.25 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.06 Other | | 0.06388 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9950 -380.76952 -380.76952 32.258519 -21.253771 87.219516 30.809811 -380.76952 0 10000 -380.76953 -380.76953 0.056059961 0.27742368 0.84447185 -0.95371564 -380.76953 0 10100 -380.76953 -380.76953 0.17464042 0.2798817 0.1394831 0.10455645 -380.76953 0 10200 -380.76953 -380.76953 0.0039722886 0.0047290823 0.0031003732 0.0040874101 -380.76953 0 10300 -380.76953 -380.76953 0.00013136899 -4.1569347e-05 8.3784494e-05 0.00035189183 -380.76953 0 10400 -380.76953 -380.76953 -2.4861201e-08 7.9020808e-08 -1.162858e-08 -1.4197583e-07 -380.76953 0 10500 -380.76953 -380.76953 -1.0354865e-10 -1.4727556e-09 -7.2532921e-09 8.4154017e-09 -380.76953 0 10544 -380.76953 -380.76953 -1.2331501e-08 -1.936235e-08 -1.894371e-08 1.3115572e-09 -380.76953 0 Loop time of 1.01625 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 = -380.769523096 -380.769527709 -380.769527709 Force two-norm initial, final = 0.0829125 2.5002e-11 Force max component initial, final = 0.0761019 1.68953e-11 Final line search alpha, max atom move = 1 1.68953e-11 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92143 | 0.92143 | 0.92143 | 0.0 | 90.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022973 | 0.022973 | 0.022973 | 0.0 | 2.26 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.06 Other | | 0.0711 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10544 -380.76472 -380.76472 36.747168 -14.057662 89.112986 35.18618 -380.76472 0 10600 -380.76473 -380.76473 0.10849165 -0.73596143 -0.4350317 1.4964681 -380.76473 0 10700 -380.76473 -380.76473 0.076901266 0.12742309 0.13865081 -0.035370096 -380.76473 0 10800 -380.76473 -380.76473 -0.00026118158 -0.0012851019 -0.00022092302 0.00072248021 -380.76473 0 10856 -380.76473 -380.76473 -0.00055882852 0.0024038922 -0.00020243436 -0.0038779434 -380.76473 0 Loop time of 0.514442 on 1 procs for 312 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.764721555 -380.764726661 -380.764726661 Force two-norm initial, final = 0.0846174 4.00116e-06 Force max component initial, final = 0.0777559 3.38378e-06 Final line search alpha, max atom move = 1 3.38378e-06 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46716 | 0.46716 | 0.46716 | 0.0 | 90.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01131 | 0.01131 | 0.01131 | 0.0 | 2.20 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.06 Other | | 0.03559 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10856 -380.75933 -380.75933 41.389172 -7.1453465 91.070299 40.242565 -380.75933 0 10900 -380.75934 -380.75934 0.54126729 4.135519 -1.0558029 -1.4559142 -380.75934 0 11000 -380.75934 -380.75934 0.040201357 -0.135732 0.019686614 0.23664945 -380.75934 0 11100 -380.75934 -380.75934 -1.0259905e-05 0.00070987213 -0.00042458792 -0.00031606392 -380.75934 0 11200 -380.75934 -380.75934 -5.5003837e-07 5.3586356e-06 -3.1346555e-07 -6.6952851e-06 -380.75934 0 11300 -380.75934 -380.75934 -9.0703691e-08 -1.1462554e-07 -9.6816944e-08 -6.0668591e-08 -380.75934 0 11394 -380.75934 -380.75934 1.0263707e-09 -3.2216633e-09 -1.5070704e-09 7.8078459e-09 -380.75934 0 Loop time of 0.921751 on 1 procs for 538 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 = -380.759330143 -380.759335998 -380.759335998 Force two-norm initial, final = 0.0872653 7.65486e-12 Force max component initial, final = 0.0794658 6.81308e-12 Final line search alpha, max atom move = 1 6.81308e-12 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83559 | 0.83559 | 0.83559 | 0.0 | 90.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021426 | 0.021426 | 0.021426 | 0.0 | 2.32 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.06 Other | | 0.06406 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11394 -380.75337 -380.75337 45.540411 -0.59899539 92.527984 44.692243 -380.75337 0 11400 -380.75337 -380.75337 -3.0093299 -4.5213842 -4.911131 0.40452543 -380.75337 0 11500 -380.75337 -380.75337 -0.042821872 0.0050083238 -0.072494148 -0.060979792 -380.75337 0 11600 -380.75337 -380.75337 -0.019296461 -0.018903 0.048802419 -0.087788803 -380.75337 0 11700 -380.75337 -380.75337 -0.0081924029 -0.00090122334 -0.035730631 0.012054645 -380.75337 0 11800 -380.75337 -380.75337 -7.1944002e-05 0.00038073739 -0.0024479957 0.0018514263 -380.75337 0 11900 -380.75337 -380.75337 -3.639076e-07 -3.7744173e-07 -3.7715561e-07 -3.3712547e-07 -380.75337 0 12000 -380.75337 -380.75337 2.0226976e-09 -7.2761116e-09 -3.9093046e-09 1.7253509e-08 -380.75337 0 12088 -380.75337 -380.75337 -1.8074741e-09 -2.1356041e-09 2.8812051e-09 -6.1680232e-09 -380.75337 0 Loop time of 1.14397 on 1 procs for 694 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.753367302 -380.753373956 -380.753373956 Force two-norm initial, final = 0.0898665 6.45985e-12 Force max component initial, final = 0.0807401 5.38235e-12 Final line search alpha, max atom move = 1 5.38235e-12 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0395 | 1.0395 | 1.0395 | 0.0 | 90.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025575 | 0.025575 | 0.025575 | 0.0 | 2.24 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 0.06 Other | | 0.07804 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12088 -380.74685 -380.74685 49.222621 5.3756542 93.632676 48.659534 -380.74685 0 12100 -380.74686 -380.74686 -1.511388 -5.3190452 5.214855 -4.4299737 -380.74686 0 12200 -380.74686 -380.74686 0.67440535 1.4391143 0.33753581 0.24656593 -380.74686 0 12300 -380.74686 -380.74686 0.55292461 0.73688582 0.11156314 0.81032486 -380.74686 0 12400 -380.74686 -380.74686 0.37705251 0.57140224 0.26743387 0.29232142 -380.74686 0 12500 -380.74686 -380.74686 -0.2182316 -0.11888182 -0.21705226 -0.31876072 -380.74686 0 12600 -380.74686 -380.74686 0.067554669 0.012835601 0.078194798 0.11163361 -380.74686 0 12700 -380.74686 -380.74686 0.00093455588 0.000748212 0.0021210286 -6.5572924e-05 -380.74686 0 12800 -380.74686 -380.74686 -0.00070204507 -0.00079988741 -0.00078577274 -0.00052047504 -380.74686 0 12900 -380.74686 -380.74686 9.4639644e-10 -1.4548935e-08 1.6957055e-08 4.3106987e-10 -380.74686 0 13000 -380.74686 -380.74686 1.3166435e-08 4.1326377e-08 -1.2659209e-08 1.0832136e-08 -380.74686 0 13002 -380.74686 -380.74686 4.6189674e-09 9.7147094e-09 -8.4740636e-09 1.2616256e-08 -380.74686 0 Loop time of 1.51419 on 1 procs for 914 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.74685432 -380.74686183 -380.74686183 Force two-norm initial, final = 0.0924403 1.65947e-11 Force max component initial, final = 0.0817067 1.10096e-11 Final line search alpha, max atom move = 1 1.10096e-11 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3728 | 1.3728 | 1.3728 | 0.0 | 90.66 Neigh | 0.0012281 | 0.0012281 | 0.0012281 | 0.0 | 0.08 Comm | 0.034233 | 0.034233 | 0.034233 | 0.0 | 2.26 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.02 Modify | 0.0008831 | 0.0008831 | 0.0008831 | 0.0 | 0.06 Other | | 0.1048 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 13002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13002 -380.73982 -380.73982 53.126505 11.04981 94.713823 53.615882 -380.73982 0 13100 -380.73982 -380.73982 0.89815524 0.71873725 0.96097899 1.0147495 -380.73982 0 13200 -380.73982 -380.73982 -0.77894178 -1.0597485 -1.4640675 0.18699067 -380.73982 0 13300 -380.73982 -380.73982 0.023951896 -0.13722179 0.13423968 0.074837799 -380.73982 0 13400 -380.73982 -380.73982 -0.0013026136 -0.00073254161 -0.0047187816 0.0015434826 -380.73982 0 13500 -380.73982 -380.73982 -0.00086923971 -0.00089007621 -0.00074158601 -0.00097605692 -380.73982 0 13600 -380.73982 -380.73982 -1.4013871e-06 -5.5527637e-06 -4.9473299e-06 6.2959324e-06 -380.73982 0 13700 -380.73982 -380.73982 -1.4524671e-08 1.8423073e-08 -1.1630965e-08 -5.0366121e-08 -380.73982 0 13737 -380.73982 -380.73982 -3.5131438e-08 -3.6634693e-08 -2.2599735e-09 -6.6499646e-08 -380.73982 0 Loop time of 1.24867 on 1 procs for 735 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.739815273 -380.739824038 -380.739824038 Force two-norm initial, final = 0.0957621 6.70877e-11 Force max component initial, final = 0.082653 5.8033e-11 Final line search alpha, max atom move = 1 5.8033e-11 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.131 | 1.131 | 1.131 | 0.0 | 90.58 Neigh | 0.0025411 | 0.0025411 | 0.0025411 | 0.0 | 0.20 Comm | 0.027858 | 0.027858 | 0.027858 | 0.0 | 2.23 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 0.06 Other | | 0.08641 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 13737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13737 -380.73228 -380.73228 56.500233 16.333489 95.272896 57.894314 -380.73228 0 13800 -380.73229 -380.73229 -0.10765746 1.0555279 0.19814643 -1.5766468 -380.73229 0 13900 -380.73229 -380.73229 0.090234251 0.15757959 0.087182282 0.025940878 -380.73229 0 14000 -380.73229 -380.73229 0.010218841 0.0098688514 0.017765643 0.0030220294 -380.73229 0 14100 -380.73229 -380.73229 0.0037347613 0.0029347728 0.0049097867 0.0033597244 -380.73229 0 14177 -380.73229 -380.73229 -0.00020088926 -0.00013029877 -0.00013093808 -0.00034143093 -380.73229 0 Loop time of 0.731628 on 1 procs for 440 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.732278175 -380.732288233 -380.732288233 Force two-norm initial, final = 0.0986843 3.39084e-07 Force max component initial, final = 0.083144 2.97972e-07 Final line search alpha, max atom move = 1 2.97972e-07 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65995 | 0.65995 | 0.65995 | 0.0 | 90.20 Neigh | 0.0049362 | 0.0049362 | 0.0049362 | 0.0 | 0.67 Comm | 0.016481 | 0.016481 | 0.016481 | 0.0 | 2.25 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.06 Other | | 0.04974 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 14177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14177 -380.72427 -380.72427 59.650871 20.810318 95.634701 62.507593 -380.72427 0 14200 -380.72428 -380.72428 -5.6046653 -3.943067 -0.5656931 -12.305236 -380.72428 0 14300 -380.72429 -380.72429 -0.070018078 -0.33217834 0.37825798 -0.25613387 -380.72429 0 14329 -380.72429 -380.72429 -0.0018099401 0.003218306 -0.013625826 0.0049777003 -380.72429 0 Loop time of 0.263465 on 1 procs for 152 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 = -380.724274116 -380.724285843 -380.724285843 Force two-norm initial, final = 0.101776 4.59653e-05 Force max component initial, final = 0.083463 1.18916e-05 Final line search alpha, max atom move = 1 1.18916e-05 Iterations, force evaluations = 152 304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23565 | 0.23565 | 0.23565 | 0.0 | 89.44 Neigh | 0.0037279 | 0.0037279 | 0.0037279 | 0.0 | 1.41 Comm | 0.0059555 | 0.0059555 | 0.0059555 | 0.0 | 2.26 Output | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.01 Modify | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.05 Other | | 0.01795 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 14329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14329 -380.71584 -380.71584 62.537202 24.798362 95.633412 67.179831 -380.71584 0 14400 -380.71585 -380.71585 -0.50137792 -0.51540711 0.32128415 -1.3100108 -380.71585 0 14500 -380.71585 -380.71585 -0.15576366 -0.11041093 0.35694735 -0.71382739 -380.71585 0 14600 -380.71585 -380.71585 0.0089563483 -0.10368888 0.010119661 0.12043827 -380.71585 0 14700 -380.71585 -380.71585 -0.027884719 -0.033211112 -0.020874922 -0.029568123 -380.71585 0 14800 -380.71585 -380.71585 2.1781205e-06 -2.8697033e-06 2.209575e-06 7.1944897e-06 -380.71585 0 14900 -380.71585 -380.71585 -1.1988485e-08 -3.2529317e-08 2.3379965e-08 -2.6816102e-08 -380.71585 0 15000 -380.71585 -380.71585 1.2036184e-08 3.0825003e-08 7.9098302e-09 -2.6262822e-09 -380.71585 0 15031 -380.71585 -380.71585 5.1546347e-09 8.1331516e-09 5.0880485e-09 2.2427041e-09 -380.71585 0 Loop time of 1.17502 on 1 procs for 702 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.715837929 -380.7158515 -380.7158515 Force two-norm initial, final = 0.104784 9.67241e-12 Force max component initial, final = 0.0834654 7.09872e-12 Final line search alpha, max atom move = 1 7.09872e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0644 | 1.0644 | 1.0644 | 0.0 | 90.59 Neigh | 0.003345 | 0.003345 | 0.003345 | 0.0 | 0.28 Comm | 0.026269 | 0.026269 | 0.026269 | 0.0 | 2.24 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.0006783 | 0.0006783 | 0.0006783 | 0.0 | 0.06 Other | | 0.08014 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 15031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15031 -380.70701 -380.70701 65.000734 28.109287 95.227045 71.665871 -380.70701 0 15100 -380.70702 -380.70702 0.67845069 2.6360673 -2.2020057 1.6012904 -380.70702 0 15200 -380.70702 -380.70702 0.14960442 0.21386391 0.0027552977 0.23219404 -380.70702 0 15300 -380.70702 -380.70702 0.061648834 0.042701833 0.088475254 0.053769413 -380.70702 0 15400 -380.70702 -380.70702 -0.0035387294 0.0026105719 -0.0087940993 -0.0044326609 -380.70702 0 15500 -380.70702 -380.70702 -3.9052384e-06 -3.4370845e-06 -3.5125052e-06 -4.7661254e-06 -380.70702 0 15600 -380.70702 -380.70702 4.8493656e-09 -1.4497933e-08 2.9444541e-08 -3.9851159e-10 -380.70702 0 15671 -380.70702 -380.70702 3.7529599e-10 -1.4186505e-09 1.1339637e-09 1.4105748e-09 -380.70702 0 Loop time of 1.04119 on 1 procs for 640 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.707007918 -380.70702372 -380.70702372 Force two-norm initial, final = 0.10748 2.5809e-12 Force max component initial, final = 0.0831143 1.23827e-12 Final line search alpha, max atom move = 1 1.23827e-12 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94286 | 0.94286 | 0.94286 | 0.0 | 90.56 Neigh | 0.0048602 | 0.0048602 | 0.0048602 | 0.0 | 0.47 Comm | 0.023327 | 0.023327 | 0.023327 | 0.0 | 2.24 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.06 Other | | 0.06936 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 15671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15671 -380.69783 -380.69783 67.195033 30.568413 94.590672 76.426014 -380.69783 0 15700 -380.69784 -380.69784 0.27507913 -8.92621 4.7926876 4.9587598 -380.69784 0 15800 -380.69784 -380.69784 0.055629564 0.17321215 -0.096218615 0.089895158 -380.69784 0 15900 -380.69784 -380.69784 -0.011464947 -0.010644494 -0.015504905 -0.0082454426 -380.69784 0 16000 -380.69784 -380.69784 -0.00012353024 -0.00035023099 0.00021693132 -0.00023729107 -380.69784 0 16100 -380.69784 -380.69784 1.3298146e-09 2.5486916e-08 2.4394754e-09 -2.3936948e-08 -380.69784 0 16183 -380.69784 -380.69784 -1.1084226e-09 -3.2333565e-10 -7.6161385e-10 -2.2403183e-09 -380.69784 0 Loop time of 0.878105 on 1 procs for 512 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.697825914 -380.697844185 -380.697844185 Force two-norm initial, final = 0.110166 2.99275e-12 Force max component initial, final = 0.0825627 1.95549e-12 Final line search alpha, max atom move = 1 1.95549e-12 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79345 | 0.79345 | 0.79345 | 0.0 | 90.36 Neigh | 0.0037608 | 0.0037608 | 0.0037608 | 0.0 | 0.43 Comm | 0.020095 | 0.020095 | 0.020095 | 0.0 | 2.29 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.06 Other | | 0.06018 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 16183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16183 -380.68834 -380.68834 68.722693 31.974123 93.486341 80.707614 -380.68834 0 16200 -380.68835 -380.68835 9.5505003 -6.7959124 14.705993 20.741421 -380.68835 0 16300 -380.68836 -380.68836 -0.21577591 -0.11480456 -0.31555403 -0.21696913 -380.68836 0 16400 -380.68836 -380.68836 -0.0059321868 -0.0060042098 -0.0057966443 -0.0059957064 -380.68836 0 16500 -380.68836 -380.68836 -0.00027044812 -0.00038590436 -0.00023277387 -0.00019266612 -380.68836 0 16600 -380.68836 -380.68836 5.2533083e-07 3.8775927e-07 3.7579522e-07 8.1243801e-07 -380.68836 0 16655 -380.68836 -380.68836 -4.4599597e-09 3.1017376e-08 2.1646258e-07 -2.6085983e-07 -380.68836 0 Loop time of 0.78172 on 1 procs for 472 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.68833567 -380.688357028 -380.688357028 Force two-norm initial, final = 0.112193 2.97844e-10 Force max component initial, final = 0.0816027 2.27706e-10 Final line search alpha, max atom move = 1 2.27706e-10 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70351 | 0.70351 | 0.70351 | 0.0 | 90.00 Neigh | 0.0073707 | 0.0073707 | 0.0073707 | 0.0 | 0.94 Comm | 0.017644 | 0.017644 | 0.017644 | 0.0 | 2.26 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.06 Other | | 0.05262 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 16655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16655 -380.67858 -380.67858 69.866647 32.300312 92.186993 85.112636 -380.67858 0 16700 -380.67861 -380.67861 -0.8547449 0.48683607 -1.4192682 -1.6318026 -380.67861 0 16800 -380.67861 -380.67861 0.66500157 -0.99018002 0.97086429 2.0143204 -380.67861 0 16900 -380.67861 -380.67861 1.0537196 0.44360086 1.8705785 0.84697932 -380.67861 0 17000 -380.67861 -380.67861 -0.052972716 0.56983573 -0.36309183 -0.36566206 -380.67861 0 17100 -380.67861 -380.67861 0.0087383947 0.0061463374 0.01193684 0.0081320066 -380.67861 0 17200 -380.67861 -380.67861 0.0011139951 0.00030349963 0.002487793 0.00055069275 -380.67861 0 17300 -380.67861 -380.67861 3.3506975e-05 -0.00013323451 0.00010159971 0.00013215572 -380.67861 0 17400 -380.67861 -380.67861 3.0122262e-07 3.5463086e-06 -3.0126374e-06 3.6999666e-07 -380.67861 0 17500 -380.67861 -380.67861 7.6856659e-09 1.7597952e-08 1.5137814e-08 -9.678768e-09 -380.67861 0 17501 -380.67861 -380.67861 2.2780562e-08 1.2573193e-08 1.4743119e-08 4.1025374e-08 -380.67861 0 Loop time of 1.44193 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 = -380.67858432 -380.678608342 -380.678608342 Force two-norm initial, final = 0.114067 3.99449e-11 Force max component initial, final = 0.0804724 3.58129e-11 Final line search alpha, max atom move = 1 3.58129e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3024 | 1.3024 | 1.3024 | 0.0 | 90.32 Neigh | 0.0069187 | 0.0069187 | 0.0069187 | 0.0 | 0.48 Comm | 0.032482 | 0.032482 | 0.032482 | 0.0 | 2.25 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.00085878 | 0.00085878 | 0.00085878 | 0.0 | 0.06 Other | | 0.09911 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 17501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17501 -380.66862 -380.66862 70.104153 31.33649 90.313854 88.662114 -380.66862 0 17600 -380.66864 -380.66864 -0.11172665 0.91103353 0.52369591 -1.7699094 -380.66864 0 17700 -380.66864 -380.66864 -0.74341575 -0.9688198 -0.69186493 -0.56956252 -380.66864 0 17800 -380.66864 -380.66864 -0.03417762 0.19018465 -0.14634119 -0.14637632 -380.66864 0 17900 -380.66864 -380.66864 0.00082766175 -0.072318439 0.081704149 -0.0069027246 -380.66864 0 18000 -380.66864 -380.66864 0.0065385056 0.0054757975 0.0056481172 0.0084916021 -380.66864 0 18100 -380.66864 -380.66864 -9.8303237e-05 5.8357044e-05 -0.00027471663 -7.8550124e-05 -380.66864 0 18107 -380.66864 -380.66864 9.9643299e-05 0.00073110362 0.00029719386 -0.00072936758 -380.66864 0 Loop time of 1.03086 on 1 procs for 606 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.668617585 -380.668644928 -380.668644928 Force two-norm initial, final = 0.114914 9.45339e-07 Force max component initial, final = 0.0788412 6.38269e-07 Final line search alpha, max atom move = 1 6.38269e-07 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92441 | 0.92441 | 0.92441 | 0.0 | 89.67 Neigh | 0.012232 | 0.012232 | 0.012232 | 0.0 | 1.19 Comm | 0.023391 | 0.023391 | 0.023391 | 0.0 | 2.27 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.06 Other | | 0.0701 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 18107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18107 -380.65848 -380.65848 69.912384 28.768446 88.51716 92.451547 -380.65848 0 18200 -380.65851 -380.65851 -0.10265654 -0.49473081 1.6124609 -1.4256997 -380.65851 0 18300 -380.65851 -380.65851 0.75479282 0.32206345 1.3758593 0.56645572 -380.65851 0 18400 -380.65851 -380.65851 -0.088380174 0.04209669 -0.092889161 -0.21434805 -380.65851 0 18500 -380.65851 -380.65851 4.7392112e-05 -0.00019441189 0.0010562913 -0.00071970306 -380.65851 0 18600 -380.65851 -380.65851 0.00030371816 0.00030935562 0.00017150677 0.00043029208 -380.65851 0 18700 -380.65851 -380.65851 -6.4219931e-08 -1.6823443e-07 -4.8234275e-07 4.5791738e-07 -380.65851 0 18761 -380.65851 -380.65851 3.9559861e-07 8.0167752e-08 6.9001359e-07 4.1661449e-07 -380.65851 0 Loop time of 1.10994 on 1 procs for 654 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.658481182 -380.658511682 -380.658511682 Force two-norm initial, final = 0.115771 7.15624e-10 Force max component initial, final = 0.0807115 6.02405e-10 Final line search alpha, max atom move = 1 6.02405e-10 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9999 | 0.9999 | 0.9999 | 0.0 | 90.09 Neigh | 0.0076511 | 0.0076511 | 0.0076511 | 0.0 | 0.69 Comm | 0.025134 | 0.025134 | 0.025134 | 0.0 | 2.26 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.06 Other | | 0.07649 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 18761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18761 -380.64822 -380.64822 68.520928 24.273842 86.210328 95.078613 -380.64822 0 18800 -380.64825 -380.64825 -8.0401928 12.598219 -3.1300726 -33.588724 -380.64825 0 18900 -380.64825 -380.64825 -0.13511219 -0.19570573 -0.21398705 0.0043561962 -380.64825 0 19000 -380.64825 -380.64825 -0.023143778 -0.018173631 -0.031560631 -0.019697071 -380.64825 0 19100 -380.64825 -380.64825 -0.02854597 -0.01518725 -0.036261294 -0.034189365 -380.64825 0 19200 -380.64825 -380.64825 0.00092356517 0.00051470565 0.00065117074 0.0016048191 -380.64825 0 19300 -380.64825 -380.64825 2.0522393e-07 -2.1853313e-07 -8.1705621e-07 1.6512611e-06 -380.64825 0 19400 -380.64825 -380.64825 -6.8541816e-09 3.7172777e-08 -4.4360678e-08 -1.3374644e-08 -380.64825 0 19480 -380.64825 -380.64825 4.1613621e-09 4.955516e-09 3.1239465e-09 4.4046237e-09 -380.64825 0 Loop time of 1.25279 on 1 procs for 719 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.64821683 -380.648249704 -380.648249704 Force two-norm initial, final = 0.115398 7.72824e-12 Force max component initial, final = 0.0830091 4.32672e-12 Final line search alpha, max atom move = 1 4.32672e-12 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.127 | 1.127 | 1.127 | 0.0 | 89.96 Neigh | 0.0088062 | 0.0088062 | 0.0088062 | 0.0 | 0.70 Comm | 0.028552 | 0.028552 | 0.028552 | 0.0 | 2.28 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.06 Other | | 0.08753 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 19480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19480 -380.63786 -380.63786 65.489588 17.547735 83.274525 95.646504 -380.63786 0 19500 -380.63789 -380.63789 -7.860183 -11.546825 8.3398597 -20.373583 -380.63789 0 19600 -380.63789 -380.63789 0.12268383 0.024082002 0.00026469103 0.3437048 -380.63789 0 19700 -380.63789 -380.63789 0.057695753 0.018422932 0.11530571 0.03935862 -380.63789 0 19800 -380.63789 -380.63789 0.01337406 0.0034767128 0.0018611775 0.034784291 -380.63789 0 19900 -380.63789 -380.63789 0.0035273823 0.0062698787 0.00046159234 0.003850676 -380.63789 0 20000 -380.63789 -380.63789 -6.6371019e-06 -1.3044304e-05 -1.5725734e-06 -5.2944281e-06 -380.63789 0 20091 -380.63789 -380.63789 -7.7162479e-09 2.8832345e-08 -8.5899196e-08 3.3918107e-08 -380.63789 0 Loop time of 1.05066 on 1 procs for 611 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.637859953 -380.637894102 -380.637894102 Force two-norm initial, final = 0.113206 1.24608e-10 Force max component initial, final = 0.0835091 7.50004e-11 Final line search alpha, max atom move = 1 7.50004e-11 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94232 | 0.94232 | 0.94232 | 0.0 | 89.69 Neigh | 0.012138 | 0.012138 | 0.012138 | 0.0 | 1.16 Comm | 0.023744 | 0.023744 | 0.023744 | 0.0 | 2.26 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.06 Other | | 0.07169 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36046 ave 36046 max 36046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36046 Ave neighs/atom = 310.741 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 : 20091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20091 -380.62744 -380.62744 61.638417 8.4122971 80.374681 96.128273 -380.62744 0 20100 -380.62746 -380.62746 -15.661209 -4.6833556 -37.613994 -4.6862775 -380.62746 0 20200 -380.62747 -380.62747 0.29098873 1.3589051 0.11932724 -0.60526611 -380.62747 0 20300 -380.62747 -380.62747 -0.65058073 -0.44341334 -0.10596919 -1.4023597 -380.62747 0 20400 -380.62747 -380.62747 0.60952249 1.1899189 0.65483225 -0.016183665 -380.62747 0 20500 -380.62747 -380.62747 -0.00087444002 -0.011544239 0.0041292176 0.0047917014 -380.62747 0 20600 -380.62747 -380.62747 0.0013202825 0.0012622937 0.0022337633 0.00046479064 -380.62747 0 20700 -380.62747 -380.62747 -1.5872897e-05 -4.9789895e-05 -1.9210777e-06 4.0922829e-06 -380.62747 0 20721 -380.62747 -380.62747 -6.018375e-10 4.2817418e-07 -1.2861643e-06 8.5618462e-07 -380.62747 0 Loop time of 1.02874 on 1 procs for 630 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.627438192 -380.627473423 -380.627473423 Force two-norm initial, final = 0.111144 2.09024e-09 Force max component initial, final = 0.0839338 1.12303e-09 Final line search alpha, max atom move = 1 1.12303e-09 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92577 | 0.92577 | 0.92577 | 0.0 | 89.99 Neigh | 0.0103 | 0.0103 | 0.0103 | 0.0 | 1.00 Comm | 0.023102 | 0.023102 | 0.023102 | 0.0 | 2.25 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.06 Other | | 0.06882 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 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 : 20721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20721 -380.61697 -380.61697 56.415441 -3.3511996 77.186263 95.411258 -380.61697 0 20800 -380.617 -380.617 4.6662608 2.0904974 6.2431149 5.6651701 -380.617 0 20900 -380.61701 -380.61701 -0.39311948 0.77736965 -0.0022462101 -1.9544819 -380.61701 0 21000 -380.61701 -380.61701 -0.29125708 0.94143279 -0.81476142 -1.0004426 -380.61701 0 21100 -380.61701 -380.61701 -0.055106997 -0.053884827 -0.070368955 -0.041067209 -380.61701 0 Loop time of 0.66358 on 1 procs for 379 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 = -380.616971806 -380.6170072 -380.6170072 Force two-norm initial, final = 0.108713 0.000105705 Force max component initial, final = 0.0833116 6.14461e-05 Final line search alpha, max atom move = 1 6.14461e-05 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59252 | 0.59252 | 0.59252 | 0.0 | 89.29 Neigh | 0.010162 | 0.010162 | 0.010162 | 0.0 | 1.53 Comm | 0.015112 | 0.015112 | 0.015112 | 0.0 | 2.28 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.01 Modify | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.06 Other | | 0.04535 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 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 : 21100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21100 -380.60647 -380.60647 49.886245 -16.931153 73.505747 93.084141 -380.60647 0 21200 -380.60651 -380.60651 -1.673542 -2.1915375 -0.83731547 -1.9917732 -380.60651 0 21300 -380.60651 -380.60651 -0.48653983 -0.5497971 -0.70307412 -0.20674826 -380.60651 0 21400 -380.60651 -380.60651 -0.0057694445 0.013641751 0.0017555135 -0.032705598 -380.60651 0 21500 -380.60651 -380.60651 -0.0028783294 0.0068143348 -0.018511136 0.0030618131 -380.60651 0 21600 -380.60651 -380.60651 -7.3328998e-05 -0.00010904411 -0.00010794802 -2.9948662e-06 -380.60651 0 21700 -380.60651 -380.60651 -5.8264918e-06 -9.6555725e-06 -1.9539659e-06 -5.8699371e-06 -380.60651 0 21795 -380.60651 -380.60651 6.0857809e-08 2.5043559e-07 -1.5263134e-07 8.4769177e-08 -380.60651 0 Loop time of 1.21428 on 1 procs for 695 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.606471852 -380.606506174 -380.606506174 Force two-norm initial, final = 0.106084 2.67522e-10 Force max component initial, final = 0.0812831 2.18701e-10 Final line search alpha, max atom move = 1 2.18701e-10 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0858 | 1.0858 | 1.0858 | 0.0 | 89.42 Neigh | 0.017144 | 0.017144 | 0.017144 | 0.0 | 1.41 Comm | 0.027785 | 0.027785 | 0.027785 | 0.0 | 2.29 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.06 Other | | 0.08268 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 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 : 21795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21795 -380.59595 -380.59595 43.566941 -30.08661 70.116965 90.670469 -380.59595 0 21800 -380.59596 -380.59596 -0.33245644 -49.413217 -46.857226 95.273074 -380.59596 0 21900 -380.59598 -380.59598 -1.2909149 -2.1360937 0.34271996 -2.079371 -380.59598 0 22000 -380.59598 -380.59598 -0.27831695 -0.59601335 0.35287679 -0.59181428 -380.59598 0 22100 -380.59598 -380.59598 -0.12819819 -0.28735529 -0.0063149768 -0.090924316 -380.59598 0 22200 -380.59598 -380.59598 -0.0026509756 -0.017318506 0.00015911535 0.0092064642 -380.59598 0 22300 -380.59598 -380.59598 -0.0013007202 -0.003475204 0.0011925984 -0.001619555 -380.59598 0 22400 -380.59598 -380.59598 -3.6914105e-05 -0.00018507954 -0.00019768074 0.00027201797 -380.59598 0 22500 -380.59598 -380.59598 -3.2651532e-07 -2.0274453e-07 -5.4589504e-07 -2.309064e-07 -380.59598 0 22600 -380.59598 -380.59598 2.2607526e-09 7.9054617e-09 2.2573513e-09 -3.3805551e-09 -380.59598 0 22692 -380.59598 -380.59598 -3.7058445e-09 -1.048228e-08 -7.4946651e-10 1.1421273e-10 -380.59598 0 Loop time of 1.48306 on 1 procs for 897 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.595946071 -380.595979202 -380.595979202 Force two-norm initial, final = 0.104874 9.73402e-12 Force max component initial, final = 0.0791785 9.15437e-12 Final line search alpha, max atom move = 1 9.15437e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3391 | 1.3391 | 1.3391 | 0.0 | 90.30 Neigh | 0.008456 | 0.008456 | 0.008456 | 0.0 | 0.57 Comm | 0.033167 | 0.033167 | 0.033167 | 0.0 | 2.24 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00090098 | 0.00090098 | 0.00090098 | 0.0 | 0.06 Other | | 0.1012 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36046 ave 36046 max 36046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36046 Ave neighs/atom = 310.741 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 : 22692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22692 -380.5854 -380.5854 37.118674 -43.360216 66.684184 88.032055 -380.5854 0 22700 -380.58543 -380.58543 -8.7005816 -42.150384 2.9276927 13.120946 -380.58543 0 22800 -380.58544 -380.58544 0.041082989 0.041717714 0.010323546 0.071207707 -380.58544 0 22900 -380.58544 -380.58544 0.043708584 0.11911332 0.011439473 0.00057296586 -380.58544 0 23000 -380.58544 -380.58544 0.0035867699 0.0043675408 5.6149258e-07 0.0063922075 -380.58544 0 23100 -380.58544 -380.58544 -2.2257728e-06 5.0973323e-06 -1.7196619e-06 -1.0054989e-05 -380.58544 0 23200 -380.58544 -380.58544 -4.3697054e-09 7.019077e-08 4.5621762e-08 -1.2892165e-07 -380.58544 0 23273 -380.58544 -380.58544 6.5738874e-09 6.1387598e-09 6.5062626e-09 7.0766397e-09 -380.58544 0 Loop time of 1.03818 on 1 procs for 581 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.585403745 -380.585435573 -380.585435573 Force two-norm initial, final = 0.104904 1.31049e-11 Force max component initial, final = 0.0768771 6.17984e-12 Final line search alpha, max atom move = 1 6.17984e-12 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92532 | 0.92532 | 0.92532 | 0.0 | 89.13 Neigh | 0.016793 | 0.016793 | 0.016793 | 0.0 | 1.62 Comm | 0.023597 | 0.023597 | 0.023597 | 0.0 | 2.27 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 0.06 Other | | 0.07167 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 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 : 23273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23273 -380.57485 -380.57485 30.43636 -56.663993 63.149211 84.823863 -380.57485 0 23300 -380.57488 -380.57488 -4.0846839 -10.902937 -1.8250373 0.47392247 -380.57488 0 23400 -380.57488 -380.57488 -2.2772129 -2.0710196 -1.2769524 -3.4836666 -380.57488 0 23500 -380.57488 -380.57488 -1.6907191 -1.3043823 -1.6676248 -2.1001502 -380.57488 0 23600 -380.57488 -380.57488 -1.2791823 -1.2423931 -0.98375837 -1.6113953 -380.57488 0 23700 -380.57488 -380.57488 -0.02151894 -0.0029544033 -0.056404983 -0.0051974328 -380.57488 0 23800 -380.57488 -380.57488 -0.039521117 -0.074906887 -0.011991182 -0.031665283 -380.57488 0 23900 -380.57488 -380.57488 -0.00012539252 7.8041175e-05 -0.00025966805 -0.00019455068 -380.57488 0 24000 -380.57488 -380.57488 -4.3200281e-06 -1.3129445e-05 -1.2717234e-05 1.2886596e-05 -380.57488 0 24100 -380.57488 -380.57488 -1.3184681e-08 2.5397712e-08 -2.7863315e-08 -3.7088439e-08 -380.57488 0 24132 -380.57488 -380.57488 2.707574e-09 2.7033711e-09 2.5342219e-09 2.885129e-09 -380.57488 0 Loop time of 1.45266 on 1 procs for 859 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.574853931 -380.574884071 -380.574884071 Force two-norm initial, final = 0.10594 5.34217e-12 Force max component initial, final = 0.0740777 2.51957e-12 Final line search alpha, max atom move = 1 2.51957e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3118 | 1.3118 | 1.3118 | 0.0 | 90.30 Neigh | 0.0072 | 0.0072 | 0.0072 | 0.0 | 0.50 Comm | 0.032608 | 0.032608 | 0.032608 | 0.0 | 2.24 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.02 Modify | 0.0008862 | 0.0008862 | 0.0008862 | 0.0 | 0.06 Other | | 0.09989 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36070 ave 36070 max 36070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36070 Ave neighs/atom = 310.948 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 : 24132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24132 -380.56431 -380.56431 24.535064 -67.937208 59.73164 81.810758 -380.56431 0 24200 -380.56434 -380.56434 -0.24059127 -0.37969852 -0.19852147 -0.14355382 -380.56434 0 24300 -380.56434 -380.56434 0.050114229 0.28041768 -0.18537497 0.055299978 -380.56434 0 24356 -380.56434 -380.56434 0.003497546 0.093467983 -0.069323961 -0.013651384 -380.56434 0 Loop time of 0.388205 on 1 procs for 224 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.564308024 -380.564336568 -380.564336568 Force two-norm initial, final = 0.107563 0.000103896 Force max component initial, final = 0.0714481 8.16351e-05 Final line search alpha, max atom move = 1 8.16351e-05 Iterations, force evaluations = 224 448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34414 | 0.34414 | 0.34414 | 0.0 | 88.65 Neigh | 0.0085325 | 0.0085325 | 0.0085325 | 0.0 | 2.20 Comm | 0.0090961 | 0.0090961 | 0.0090961 | 0.0 | 2.34 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.01 Modify | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.06 Other | | 0.02616 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36070 ave 36070 max 36070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36070 Ave neighs/atom = 310.948 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 : 24356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24356 -380.55379 -380.55379 19.656418 -76.411261 56.411821 78.968693 -380.55379 0 24400 -380.55381 -380.55381 -3.1242901 -2.0132331 4.394076 -11.753713 -380.55381 0 24500 -380.55381 -380.55381 -0.14206518 -0.01767929 0.020628843 -0.42914511 -380.55381 0 24600 -380.55381 -380.55381 0.014585379 0.032014859 0.012321051 -0.00057977376 -380.55381 0 24700 -380.55381 -380.55381 -0.0027799266 0.0044050292 -0.0056400711 -0.0071047378 -380.55381 0 24800 -380.55381 -380.55381 -0.00074482521 -0.00073751219 -0.00066205314 -0.00083491029 -380.55381 0 24900 -380.55381 -380.55381 -4.6562541e-08 -3.5634218e-07 2.3431924e-07 -1.7664676e-08 -380.55381 0 24959 -380.55381 -380.55381 1.9434723e-09 3.1401486e-09 -1.8836403e-09 4.5739087e-09 -380.55381 0 Loop time of 1.02894 on 1 procs for 603 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.553786438 -380.553813605 -380.553813605 Force two-norm initial, final = 0.108819 1.04759e-11 Force max component initial, final = 0.0689675 3.99453e-12 Final line search alpha, max atom move = 1 3.99453e-12 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92712 | 0.92712 | 0.92712 | 0.0 | 90.10 Neigh | 0.00793 | 0.00793 | 0.00793 | 0.0 | 0.77 Comm | 0.023128 | 0.023128 | 0.023128 | 0.0 | 2.25 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.06 Other | | 0.07001 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36070 ave 36070 max 36070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36070 Ave neighs/atom = 310.948 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 : 24959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24959 -380.54332 -380.54332 15.800002 -82.68674 53.450626 76.63612 -380.54332 0 25000 -380.54334 -380.54334 0.49473975 3.2237554 -2.7449933 1.005457 -380.54334 0 25100 -380.54334 -380.54334 -0.46063641 -1.0656396 -0.084259429 -0.23201016 -380.54334 0 25200 -380.54334 -380.54334 -0.0091256367 0.042285531 -0.055304363 -0.014358078 -380.54334 0 25300 -380.54334 -380.54334 -0.0026584869 -0.0027445684 -0.0020643749 -0.0031665174 -380.54334 0 25400 -380.54334 -380.54334 2.2452847e-08 2.3750604e-06 -2.4501231e-06 1.4242132e-07 -380.54334 0 25500 -380.54334 -380.54334 -6.8368026e-10 1.0422705e-08 2.9401744e-10 -1.2767764e-08 -380.54334 0 25568 -380.54334 -380.54334 1.7119923e-09 2.0369455e-09 1.1661195e-10 2.9824194e-09 -380.54334 0 Loop time of 1.02208 on 1 procs for 609 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.543317876 -380.543343763 -380.543343763 Force two-norm initial, final = 0.10983 4.48756e-12 Force max component initial, final = 0.072216 2.60467e-12 Final line search alpha, max atom move = 1 2.60467e-12 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9185 | 0.9185 | 0.9185 | 0.0 | 89.87 Neigh | 0.010392 | 0.010392 | 0.010392 | 0.0 | 1.02 Comm | 0.023126 | 0.023126 | 0.023126 | 0.0 | 2.26 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.06 Other | | 0.06935 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 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 : 25568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25568 -380.53294 -380.53294 12.59135 -86.878029 50.497598 74.154481 -380.53294 0 25600 -380.53296 -380.53296 0.99496351 2.9768217 -0.10327393 0.11134275 -380.53296 0 25700 -380.53296 -380.53296 -0.12846727 -0.14852313 -0.15735166 -0.079527024 -380.53296 0 25796 -380.53296 -380.53296 0.0045081013 0.013265118 0.0066357012 -0.0063765155 -380.53296 0 Loop time of 0.378719 on 1 procs for 228 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.532937353 -380.532961965 -380.532961965 Force two-norm initial, final = 0.109869 1.73574e-05 Force max component initial, final = 0.0758778 1.15864e-05 Final line search alpha, max atom move = 1 1.15864e-05 Iterations, force evaluations = 228 456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33814 | 0.33814 | 0.33814 | 0.0 | 89.29 Neigh | 0.0063367 | 0.0063367 | 0.0063367 | 0.0 | 1.67 Comm | 0.0086591 | 0.0086591 | 0.0086591 | 0.0 | 2.29 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.01 Modify | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.06 Other | | 0.0253 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36022 ave 36022 max 36022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36022 Ave neighs/atom = 310.534 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 : 25796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25796 -380.52268 -380.52268 10.094637 -89.25925 47.622276 71.920886 -380.52268 0 25800 -380.5227 -380.5227 1.1474013 -12.909736 -16.512668 32.864607 -380.5227 0 25900 -380.52271 -380.52271 -0.011832065 0.06895418 -0.10395358 -0.00049680102 -380.52271 0 26000 -380.52271 -380.52271 -0.0040810384 -0.001984461 -0.0052521248 -0.0050065293 -380.52271 0 26100 -380.52271 -380.52271 -0.00081358807 0.0013213039 -0.0011747057 -0.0025873624 -380.52271 0 26148 -380.52271 -380.52271 -2.6120822e-06 4.9400417e-06 -3.2258332e-05 1.9482044e-05 -380.52271 0 Loop time of 0.601421 on 1 procs for 352 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.522684757 -380.522708074 -380.522708074 Force two-norm initial, final = 0.109156 9.26365e-08 Force max component initial, final = 0.0779586 2.81737e-08 Final line search alpha, max atom move = 1 2.81737e-08 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54367 | 0.54367 | 0.54367 | 0.0 | 90.40 Neigh | 0.002985 | 0.002985 | 0.002985 | 0.0 | 0.50 Comm | 0.013431 | 0.013431 | 0.013431 | 0.0 | 2.23 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.06 Other | | 0.04088 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36006 ave 36006 max 36006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36006 Ave neighs/atom = 310.397 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 : 26148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26148 -380.5126 -380.5126 8.1322133 -90.120651 44.758214 69.759077 -380.5126 0 26200 -380.51263 -380.51263 10.31718 6.5778345 17.381209 6.9924971 -380.51263 0 26300 -380.51263 -380.51263 0.18539407 0.29355576 -0.1198259 0.38245236 -380.51263 0 26400 -380.51263 -380.51263 -0.052761287 -0.037392627 -0.047649439 -0.073241795 -380.51263 0 26500 -380.51263 -380.51263 0.012550847 0.014312353 0.015206221 0.0081339671 -380.51263 0 26600 -380.51263 -380.51263 1.1757667e-06 -4.0155239e-05 -2.6049105e-06 4.6287449e-05 -380.51263 0 26667 -380.51263 -380.51263 1.7729184e-05 -1.0775594e-05 -6.4758394e-06 7.0438985e-05 -380.51263 0 Loop time of 0.87503 on 1 procs for 519 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.512603527 -380.512625559 -380.512625559 Force two-norm initial, final = 0.107637 6.27012e-08 Force max component initial, final = 0.0787119 6.15198e-08 Final line search alpha, max atom move = 1 6.15198e-08 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79041 | 0.79041 | 0.79041 | 0.0 | 90.33 Neigh | 0.0042865 | 0.0042865 | 0.0042865 | 0.0 | 0.49 Comm | 0.019733 | 0.019733 | 0.019733 | 0.0 | 2.26 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.06 Other | | 0.05992 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36006 ave 36006 max 36006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36006 Ave neighs/atom = 310.397 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 : 26667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26667 -380.50274 -380.50274 6.4598712 -89.689378 41.826401 67.242591 -380.50274 0 26700 -380.50276 -380.50276 9.2066158 6.5018541 11.044512 10.073481 -380.50276 0 26800 -380.50276 -380.50276 -0.33916475 -0.72606175 -0.0082294895 -0.283203 -380.50276 0 26900 -380.50276 -380.50276 -0.1459485 0.11497435 -0.41138006 -0.14143977 -380.50276 0 27000 -380.50276 -380.50276 -0.052363376 -0.13225342 -0.03455227 0.0097155627 -380.50276 0 27100 -380.50276 -380.50276 0.0037265028 0.0019285091 0.0017902188 0.0074607804 -380.50276 0 27200 -380.50276 -380.50276 -3.8889164e-05 -0.00080631371 0.00058371986 0.00010592637 -380.50276 0 27289 -380.50276 -380.50276 2.3244217e-05 6.0511867e-05 2.7748661e-05 -1.8527875e-05 -380.50276 0 Loop time of 1.10737 on 1 procs for 622 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.502739685 -380.502760442 -380.502760442 Force two-norm initial, final = 0.105153 6.06098e-08 Force max component initial, final = 0.0783361 5.28558e-08 Final line search alpha, max atom move = 1 5.28558e-08 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99849 | 0.99849 | 0.99849 | 0.0 | 90.17 Neigh | 0.0068724 | 0.0068724 | 0.0068724 | 0.0 | 0.62 Comm | 0.024541 | 0.024541 | 0.024541 | 0.0 | 2.22 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.06 Other | | 0.0767 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35990 ave 35990 max 35990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35990 Ave neighs/atom = 310.259 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 : 27289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27289 -380.49314 -380.49314 5.2266153 -88.063298 39.021811 64.721333 -380.49314 0 27300 -380.49316 -380.49316 0.055091606 13.875268 1.9746791 -15.684672 -380.49316 0 27400 -380.49316 -380.49316 0.1625468 0.0069597992 0.046143775 0.43453682 -380.49316 0 27500 -380.49316 -380.49316 0.086391473 0.14354968 0.13019945 -0.014574719 -380.49316 0 27600 -380.49316 -380.49316 0.0086914975 -0.0033809917 0.031063971 -0.0016084873 -380.49316 0 27700 -380.49316 -380.49316 0.00099769511 0.00078770552 0.0013565939 0.00084878588 -380.49316 0 27800 -380.49316 -380.49316 6.6999166e-05 -0.00017309605 4.7116551e-05 0.000326977 -380.49316 0 27900 -380.49316 -380.49316 1.1975036e-06 1.0077293e-06 1.3905491e-06 1.1942325e-06 -380.49316 0 28000 -380.49316 -380.49316 -8.2888576e-08 -1.2941889e-07 -8.2497123e-08 -3.6749719e-08 -380.49316 0 28083 -380.49316 -380.49316 -1.5984016e-08 -3.0598497e-08 -9.3101152e-09 -8.0434375e-09 -380.49316 0 Loop time of 1.37506 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 = -380.493140852 -380.493160257 -380.493160257 Force two-norm initial, final = 0.101973 2.91815e-11 Force max component initial, final = 0.0769167 2.67273e-11 Final line search alpha, max atom move = 1 2.67273e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2409 | 1.2409 | 1.2409 | 0.0 | 90.24 Neigh | 0.0075779 | 0.0075779 | 0.0075779 | 0.0 | 0.55 Comm | 0.030763 | 0.030763 | 0.030763 | 0.0 | 2.24 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00078416 | 0.00078416 | 0.00078416 | 0.0 | 0.06 Other | | 0.09492 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36014 ave 36014 max 36014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36014 Ave neighs/atom = 310.466 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28083 -380.48386 -380.48386 4.421699 -85.505904 36.297323 62.473677 -380.48386 0 28100 -380.48387 -380.48387 11.677232 14.399023 -2.0018399 22.634512 -380.48387 0 28200 -380.48387 -380.48387 0.10015737 0.15729213 -0.027298592 0.17047858 -380.48387 0 28300 -380.48387 -380.48387 0.066707642 0.061377674 0.098060505 0.040684748 -380.48387 0 28343 -380.48387 -380.48387 -0.002026028 -0.0026383139 -0.0027390712 -0.00070069879 -380.48387 0 Loop time of 0.441947 on 1 procs for 260 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.483855236 -380.48387325 -380.48387325 Force two-norm initial, final = 0.0983646 5.88467e-06 Force max component initial, final = 0.0746837 2.39236e-06 Final line search alpha, max atom move = 1 2.39236e-06 Iterations, force evaluations = 260 520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39589 | 0.39589 | 0.39589 | 0.0 | 89.58 Neigh | 0.0062807 | 0.0062807 | 0.0062807 | 0.0 | 1.42 Comm | 0.010098 | 0.010098 | 0.010098 | 0.0 | 2.28 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.06 Other | | 0.02936 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36014 ave 36014 max 36014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36014 Ave neighs/atom = 310.466 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 : 28343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28343 -380.47493 -380.47493 3.8436552 -82.110149 33.563838 60.077277 -380.47493 0 28400 -380.47495 -380.47495 -0.85839977 -3.5660814 -0.32669723 1.3175794 -380.47495 0 28500 -380.47495 -380.47495 -0.027212716 -0.01422457 0.020640432 -0.08805401 -380.47495 0 28600 -380.47495 -380.47495 -0.010217182 -0.014908632 0.053361184 -0.0691041 -380.47495 0 28632 -380.47495 -380.47495 -0.00686475 0.0093478155 -0.0025484925 -0.027393573 -380.47495 0 Loop time of 0.490195 on 1 procs for 289 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.474930981 -380.474947476 -380.474947476 Force two-norm initial, final = 0.0941365 3.26013e-05 Force max component initial, final = 0.0717184 2.39259e-05 Final line search alpha, max atom move = 1 2.39259e-05 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43985 | 0.43985 | 0.43985 | 0.0 | 89.73 Neigh | 0.0057528 | 0.0057528 | 0.0057528 | 0.0 | 1.17 Comm | 0.011087 | 0.011087 | 0.011087 | 0.0 | 2.26 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.06 Other | | 0.03313 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35998 ave 35998 max 35998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35998 Ave neighs/atom = 310.328 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 : 28632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28632 -380.46642 -380.46642 3.3149416 -78.045701 30.68727 57.303256 -380.46642 0 28700 -380.46643 -380.46643 -0.82901462 -1.0939379 -0.48996493 -0.90314102 -380.46643 0 28800 -380.46643 -380.46643 0.029305656 0.029475048 0.036324806 0.022117113 -380.46643 0 28900 -380.46643 -380.46643 0.00081800103 0.00075451197 0.0009369664 0.00076252473 -380.46643 0 29000 -380.46643 -380.46643 8.7306055e-05 8.2572312e-05 9.1090709e-05 8.8255144e-05 -380.46643 0 29088 -380.46643 -380.46643 -4.8286381e-09 1.5354585e-08 -5.7039102e-09 -2.413659e-08 -380.46643 0 Loop time of 0.789157 on 1 procs for 456 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.466415245 -380.466430127 -380.466430127 Force two-norm initial, final = 0.0892414 3.65474e-11 Force max component initial, final = 0.0681689 2.10814e-11 Final line search alpha, max atom move = 1 2.10814e-11 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70917 | 0.70917 | 0.70917 | 0.0 | 89.86 Neigh | 0.0077751 | 0.0077751 | 0.0077751 | 0.0 | 0.99 Comm | 0.017662 | 0.017662 | 0.017662 | 0.0 | 2.24 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 0.06 Other | | 0.05399 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35998 ave 35998 max 35998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35998 Ave neighs/atom = 310.328 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 : 29088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29088 -380.45835 -380.45835 2.685359 -73.410384 27.644332 53.822129 -380.45835 0 29100 -380.45836 -380.45836 -1.1413969 -0.24529603 -2.5386664 -0.64022819 -380.45836 0 29200 -380.45837 -380.45837 0.38138871 0.7681406 0.23058784 0.14543767 -380.45837 0 29300 -380.45837 -380.45837 0.017739137 0.020826655 0.013317958 0.019072799 -380.45837 0 29400 -380.45837 -380.45837 0.019277719 0.036811275 -0.020269006 0.041290888 -380.45837 0 29459 -380.45837 -380.45837 1.6523582e-05 -4.4771318e-05 5.5018113e-05 3.9323951e-05 -380.45837 0 Loop time of 0.644883 on 1 procs for 371 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.458353536 -380.458366885 -380.458366885 Force two-norm initial, final = 0.083573 1.27867e-06 Force max component initial, final = 0.0641207 2.75763e-07 Final line search alpha, max atom move = 1 2.75763e-07 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57712 | 0.57712 | 0.57712 | 0.0 | 89.49 Neigh | 0.0090766 | 0.0090766 | 0.0090766 | 0.0 | 1.41 Comm | 0.014582 | 0.014582 | 0.014582 | 0.0 | 2.26 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.06 Other | | 0.04365 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5963 ave 5963 max 5963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35998 ave 35998 max 35998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35998 Ave neighs/atom = 310.328 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 : 29459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29459 -380.45079 -380.45079 2.3806252 -68.310982 24.752528 50.70033 -380.45079 0 29500 -380.4508 -380.4508 4.1829645 -1.6470447 7.7195492 6.4763891 -380.4508 0 29600 -380.4508 -380.4508 -0.024677275 0.070645557 -0.27848112 0.13380374 -380.4508 0 29700 -380.4508 -380.4508 -0.0013539455 -0.0018259264 -0.0028234055 0.00058749523 -380.4508 0 29800 -380.4508 -380.4508 5.6093002e-07 -1.3828528e-05 2.5819727e-06 1.2929345e-05 -380.4508 0 29900 -380.4508 -380.4508 6.1897919e-07 5.6981892e-07 7.3681218e-07 5.5030647e-07 -380.4508 0 29961 -380.4508 -380.4508 -3.9402683e-09 -5.7025585e-09 1.446261e-09 -7.5645073e-09 -380.4508 0 Loop time of 0.887188 on 1 procs for 502 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 = -380.450789366 -380.450801229 -380.450801229 Force two-norm initial, final = 0.0778355 1.20537e-11 Force max component initial, final = 0.0596671 6.60713e-12 Final line search alpha, max atom move = 1 6.60713e-12 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79719 | 0.79719 | 0.79719 | 0.0 | 89.86 Neigh | 0.0070338 | 0.0070338 | 0.0070338 | 0.0 | 0.79 Comm | 0.020182 | 0.020182 | 0.020182 | 0.0 | 2.27 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.06 Other | | 0.06214 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35998 ave 35998 max 35998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35998 Ave neighs/atom = 310.328 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29961 -380.44376 -380.44376 2.4082087 -62.841426 22.062727 48.003325 -380.44376 0 30000 -380.44377 -380.44377 -0.19352896 -0.46212129 2.2368844 -2.35535 -380.44377 0 30100 -380.44377 -380.44377 0.037007178 0.69115251 -0.55994363 -0.020187346 -380.44377 0 30200 -380.44377 -380.44377 0.029394536 0.30581526 -0.13498631 -0.082645343 -380.44377 0 30300 -380.44377 -380.44377 0.0039726659 0.003625882 0.004147053 0.0041450627 -380.44377 0 30400 -380.44377 -380.44377 1.5764554e-06 1.9149274e-06 1.8795132e-06 9.3492575e-07 -380.44377 0 30500 -380.44377 -380.44377 -1.6800313e-08 -1.6556793e-08 -1.6269723e-08 -1.7574423e-08 -380.44377 0 30600 -380.44377 -380.44377 -1.3676833e-09 -2.5247734e-09 -1.1697004e-09 -4.085761e-10 -380.44377 0 30655 -380.44377 -380.44377 4.5888855e-09 2.5506639e-09 4.0404769e-09 7.1755158e-09 -380.44377 0 Loop time of 1.1642 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 = -380.443763755 -380.443774081 -380.443774081 Force two-norm initial, final = 0.0721397 7.77375e-12 Force max component initial, final = 0.0548901 6.26743e-12 Final line search alpha, max atom move = 1 6.26743e-12 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0531 | 1.0531 | 1.0531 | 0.0 | 90.46 Neigh | 0.0058255 | 0.0058255 | 0.0058255 | 0.0 | 0.50 Comm | 0.02591 | 0.02591 | 0.02591 | 0.0 | 2.23 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.06 Other | | 0.07854 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 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 : 30655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30655 -380.43731 -380.43731 2.0016293 -57.075817 18.995649 44.085057 -380.43731 0 30700 -380.43732 -380.43732 0.53308612 0.053145566 1.3911117 0.15500104 -380.43732 0 30800 -380.43732 -380.43732 0.028945226 0.023405097 0.0084533319 0.054977248 -380.43732 0 30900 -380.43732 -380.43732 0.0033256292 -0.001710081 0.0093045871 0.0023823815 -380.43732 0 31000 -380.43732 -380.43732 0.001489311 -0.0005554866 0.0034453951 0.0015780244 -380.43732 0 31100 -380.43732 -380.43732 -9.7205231e-06 -7.9152993e-06 -1.1699164e-05 -9.5471057e-06 -380.43732 0 31200 -380.43732 -380.43732 8.1292731e-09 1.1056833e-08 5.0359172e-09 8.2950689e-09 -380.43732 0 31286 -380.43732 -380.43732 1.4699178e-08 4.7899976e-09 2.6081029e-08 1.3226508e-08 -380.43732 0 Loop time of 1.08568 on 1 procs for 631 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.437314655 -380.437323349 -380.437323349 Force two-norm initial, final = 0.0655209 2.60388e-11 Force max component initial, final = 0.0498544 2.2781e-11 Final line search alpha, max atom move = 1 2.2781e-11 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98372 | 0.98372 | 0.98372 | 0.0 | 90.61 Neigh | 0.0025012 | 0.0025012 | 0.0025012 | 0.0 | 0.23 Comm | 0.023988 | 0.023988 | 0.023988 | 0.0 | 2.21 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.06 Other | | 0.07464 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 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 : 31286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31286 -380.43148 -380.43148 1.7371879 -51.110876 16.028521 40.293919 -380.43148 0 31300 -380.43148 -380.43148 -9.6115326 -20.944815 -13.291059 5.4012759 -380.43148 0 31400 -380.43148 -380.43148 -0.05481697 0.039623506 -0.062344668 -0.14172975 -380.43148 0 31500 -380.43148 -380.43148 0.026720387 0.024860542 0.068314598 -0.013013979 -380.43148 0 31592 -380.43148 -380.43148 0.0010230347 0.0009286816 0.0049713647 -0.0028309421 -380.43148 0 Loop time of 0.518751 on 1 procs for 306 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.43147627 -380.431483486 -380.431483486 Force two-norm initial, final = 0.0588875 5.09466e-06 Force max component initial, final = 0.0446444 4.34238e-06 Final line search alpha, max atom move = 1 4.34238e-06 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46651 | 0.46651 | 0.46651 | 0.0 | 89.93 Neigh | 0.0051262 | 0.0051262 | 0.0051262 | 0.0 | 0.99 Comm | 0.011592 | 0.011592 | 0.011592 | 0.0 | 2.23 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.06 Other | | 0.03513 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 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 : 31592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31592 -380.42628 -380.42628 1.5790052 -44.941039 13.127453 36.550602 -380.42628 0 31600 -380.42628 -380.42628 -1.2196642 -2.0426327 -2.2092289 0.592869 -380.42628 0 31700 -380.42629 -380.42629 -1.7062005 -0.98339078 -3.2949867 -0.84022397 -380.42629 0 31800 -380.42629 -380.42629 -0.19441834 -0.30718261 -0.16456696 -0.11150544 -380.42629 0 31900 -380.42629 -380.42629 -0.044179802 -0.10345273 0.015737665 -0.044824338 -380.42629 0 32000 -380.42629 -380.42629 -0.007019043 -0.059719212 0.02169261 0.016969473 -380.42629 0 32100 -380.42629 -380.42629 -0.00054645438 -0.00012752961 -0.0012561705 -0.00025566304 -380.42629 0 32200 -380.42629 -380.42629 2.1077587e-06 1.3982393e-06 1.8257136e-06 3.0993231e-06 -380.42629 0 32204 -380.42629 -380.42629 -1.0300463e-06 -1.3947676e-06 4.3031018e-07 -2.1256814e-06 -380.42629 0 Loop time of 1.05891 on 1 procs for 612 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.426279394 -380.42628522 -380.42628522 Force two-norm initial, final = 0.0521875 3.80247e-09 Force max component initial, final = 0.0392554 1.85672e-09 Final line search alpha, max atom move = 1 1.85672e-09 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96018 | 0.96018 | 0.96018 | 0.0 | 90.68 Neigh | 0.0015819 | 0.0015819 | 0.0015819 | 0.0 | 0.15 Comm | 0.023562 | 0.023562 | 0.023562 | 0.0 | 2.23 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.06 Other | | 0.0728 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5963 ave 5963 max 5963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 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 : 32204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32204 -380.42175 -380.42175 1.415643 -38.619699 10.236973 32.629655 -380.42175 0 32300 -380.42176 -380.42176 0.73400986 1.190072 0.0066105505 1.005347 -380.42176 0 32400 -380.42176 -380.42176 0.01216301 0.0074452009 0.011315663 0.017728167 -380.42176 0 32500 -380.42176 -380.42176 0.004087454 0.0066027424 0.0026777584 0.0029818612 -380.42176 0 32600 -380.42176 -380.42176 -0.00078932559 -0.0023851984 -0.0015765968 0.0015938184 -380.42176 0 32700 -380.42176 -380.42176 -8.6402632e-07 -9.1326645e-07 -9.127177e-07 -7.6609482e-07 -380.42176 0 32800 -380.42176 -380.42176 4.5249564e-09 1.2954095e-08 9.7650143e-09 -9.1442396e-09 -380.42176 0 32813 -380.42176 -380.42176 -3.0533094e-09 -4.1523777e-09 -2.2224531e-09 -2.7850973e-09 -380.42176 0 Loop time of 1.04872 on 1 procs for 609 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.421750786 -380.421755357 -380.421755357 Force two-norm initial, final = 0.0453342 6.24962e-12 Force max component initial, final = 0.033734 3.62717e-12 Final line search alpha, max atom move = 1 3.62717e-12 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94992 | 0.94992 | 0.94992 | 0.0 | 90.58 Neigh | 0.002898 | 0.002898 | 0.002898 | 0.0 | 0.28 Comm | 0.02321 | 0.02321 | 0.02321 | 0.0 | 2.21 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.06 Other | | 0.07191 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5963 ave 5963 max 5963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 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 : 32813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32813 -380.41791 -380.41791 0.97033992 -32.198006 7.1347673 27.974259 -380.41791 0 32900 -380.41792 -380.41792 -0.45837864 -0.71984181 -1.1856678 0.53037364 -380.41792 0 33000 -380.41792 -380.41792 -0.052590534 0.19205751 -0.031407599 -0.31842151 -380.41792 0 33100 -380.41792 -380.41792 0.066036612 0.23911936 0.35277187 -0.3937814 -380.41792 0 33200 -380.41792 -380.41792 -0.00078901668 -0.004025545 0.0026660116 -0.0010075167 -380.41792 0 33300 -380.41792 -380.41792 0.00062541646 0.00070686124 0.0006539883 0.00051539984 -380.41792 0 33400 -380.41792 -380.41792 2.2258766e-05 2.7644507e-05 -1.0220112e-05 4.9351903e-05 -380.41792 0 33500 -380.41792 -380.41792 -1.2219289e-06 -1.5361331e-06 -9.8664384e-07 -1.1430098e-06 -380.41792 0 33600 -380.41792 -380.41792 8.6560213e-08 1.0230959e-07 5.12273e-08 1.0614375e-07 -380.41792 0 33700 -380.41792 -380.41792 -2.9788575e-09 -3.7699645e-09 -1.7829572e-09 -3.3836508e-09 -380.41792 0 33708 -380.41792 -380.41792 1.0728528e-08 1.3167311e-08 1.8334558e-08 6.8371496e-10 -380.41792 0 Loop time of 1.53681 on 1 procs for 895 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.417913188 -380.417916655 -380.417916655 Force two-norm initial, final = 0.0380014 1.9846e-11 Force max component initial, final = 0.0281248 1.60152e-11 Final line search alpha, max atom move = 1 1.60152e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3946 | 1.3946 | 1.3946 | 0.0 | 90.74 Neigh | 0.0015399 | 0.0015399 | 0.0015399 | 0.0 | 0.10 Comm | 0.033997 | 0.033997 | 0.033997 | 0.0 | 2.21 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.02 Modify | 0.00095725 | 0.00095725 | 0.00095725 | 0.0 | 0.06 Other | | 0.1055 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35982 ave 35982 max 35982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35982 Ave neighs/atom = 310.19 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 : 33708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33708 -380.41479 -380.41479 0.40913585 -25.757273 3.9673186 23.017362 -380.41479 0 33800 -380.41479 -380.41479 -0.98376405 -0.62953556 -1.4156994 -0.90605719 -380.41479 0 33900 -380.41479 -380.41479 -0.086020457 -0.13009632 -0.078892823 -0.049072224 -380.41479 0 34000 -380.41479 -380.41479 -0.0018147036 0.00095449304 -0.01965357 0.013254966 -380.41479 0 34100 -380.41479 -380.41479 -0.00065054116 -0.00072197771 -0.00097308433 -0.00025656144 -380.41479 0 34200 -380.41479 -380.41479 -2.9903984e-06 8.0815596e-07 -1.6224985e-05 6.445634e-06 -380.41479 0 34300 -380.41479 -380.41479 1.7363459e-07 1.1540093e-07 3.7250974e-07 3.2993101e-08 -380.41479 0 34400 -380.41479 -380.41479 -3.5245345e-09 -9.6425282e-09 5.3072201e-09 -6.2382952e-09 -380.41479 0 34401 -380.41479 -380.41479 -4.3307341e-09 2.9442734e-09 -1.3696338e-08 -2.2401379e-09 -380.41479 0 Loop time of 1.17459 on 1 procs for 693 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.414785038 -380.414787471 -380.414787471 Force two-norm initial, final = 0.030555 1.52129e-11 Force max component initial, final = 0.022499 1.19638e-11 Final line search alpha, max atom move = 1 1.19638e-11 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0655 | 1.0655 | 1.0655 | 0.0 | 90.71 Neigh | 0.002521 | 0.002521 | 0.002521 | 0.0 | 0.21 Comm | 0.025949 | 0.025949 | 0.025949 | 0.0 | 2.21 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.01 Modify | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.06 Other | | 0.07978 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 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 : 34401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34401 -380.41238 -380.41238 0.23058277 -19.219578 1.1158427 18.795483 -380.41238 0 34500 -380.41238 -380.41238 0.11472633 0.051171265 0.31052205 -0.017514319 -380.41238 0 34600 -380.41238 -380.41238 -0.0016035841 -0.0014542898 -0.0045432479 0.0011867854 -380.41238 0 34700 -380.41238 -380.41238 0.00051170388 0.0013037161 0.0015485865 -0.001317191 -380.41238 0 34741 -380.41238 -380.41238 0.00097344799 0.0013038205 0.0014704109 0.00014611259 -380.41238 0 Loop time of 0.55853 on 1 procs for 340 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.412379967 -380.412381646 -380.412381646 Force two-norm initial, final = 0.0236734 1.87052e-06 Force max component initial, final = 0.0167884 1.28441e-06 Final line search alpha, max atom move = 1 1.28441e-06 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50588 | 0.50588 | 0.50588 | 0.0 | 90.57 Neigh | 0.0030401 | 0.0030401 | 0.0030401 | 0.0 | 0.54 Comm | 0.012276 | 0.012276 | 0.012276 | 0.0 | 2.20 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.01 Modify | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.06 Other | | 0.03694 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 34741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34741 -380.41071 -380.41071 -0.29710068 -12.709727 -1.9428169 13.761242 -380.41071 0 34800 -380.41071 -380.41071 0.16844696 0.092277868 0.26993071 0.14313229 -380.41071 0 34900 -380.41071 -380.41071 0.0034710775 0.059912325 -0.17385055 0.12435146 -380.41071 0 35000 -380.41071 -380.41071 0.00012478913 0.0016971747 -0.001985284 0.00066247671 -380.41071 0 35027 -380.41071 -380.41071 -0.00018198012 -0.0028239579 0.00088183819 0.0013961794 -380.41071 0 Loop time of 0.491195 on 1 procs for 286 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 = -380.410707557 -380.410708702 -380.410708702 Force two-norm initial, final = 0.0166222 6.61018e-06 Force max component initial, final = 0.0120205 2.46676e-06 Final line search alpha, max atom move = 1 2.46676e-06 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44512 | 0.44512 | 0.44512 | 0.0 | 90.62 Neigh | 0.0012417 | 0.0012417 | 0.0012417 | 0.0 | 0.25 Comm | 0.010928 | 0.010928 | 0.010928 | 0.0 | 2.22 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.06 Other | | 0.03356 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 35027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35027 -380.40977 -380.40977 -0.82792772 -6.1550273 -5.0409976 8.7122418 -380.40977 0 35100 -380.40977 -380.40977 0.14401351 0.32374358 0.39727724 -0.28898029 -380.40977 0 35200 -380.40977 -380.40977 -0.00085875733 0.0003237771 -0.0023247618 -0.00057528733 -380.40977 0 35300 -380.40977 -380.40977 -2.7619718e-05 -0.00023922179 -0.00010187454 0.00025823717 -380.40977 0 35400 -380.40977 -380.40977 -8.5529122e-07 -2.8862051e-06 1.4165346e-06 -1.0962032e-06 -380.40977 0 35500 -380.40977 -380.40977 3.9494795e-08 -1.2423268e-07 2.0183191e-07 4.0885154e-08 -380.40977 0 35600 -380.40977 -380.40977 2.5319496e-09 -1.8415174e-09 -3.6669532e-09 1.310432e-08 -380.40977 0 35625 -380.40977 -380.40977 -1.6427896e-09 -8.4928099e-10 9.8185454e-09 -1.3897633e-08 -380.40977 0 Loop time of 1.06009 on 1 procs for 598 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.409772733 -380.409773583 -380.409773583 Force two-norm initial, final = 0.0105432 1.56592e-11 Force max component initial, final = 0.00761019 1.21396e-11 Final line search alpha, max atom move = 1 1.21396e-11 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96179 | 0.96179 | 0.96179 | 0.0 | 90.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023289 | 0.023289 | 0.023289 | 0.0 | 2.20 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 0.07 Other | | 0.07414 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35625 -380.40958 -380.40958 -1.4040806 0.39797939 -8.0737045 3.4634833 -380.40958 0 35700 -380.40958 -380.40958 -0.20488374 0.075817175 -0.37162751 -0.31884089 -380.40958 0 35800 -380.40958 -380.40958 -0.043100968 -0.19308001 -0.11512229 0.17889939 -380.40958 0 35900 -380.40958 -380.40958 0.00058443351 0.0013981219 -0.00050029071 0.00085546934 -380.40958 0 36000 -380.40958 -380.40958 -0.00021725326 -0.00024046272 -0.00027373228 -0.00013756479 -380.40958 0 36005 -380.40958 -380.40958 -0.00014239755 -0.00024742577 -0.00025352416 7.3757281e-05 -380.40958 0 Loop time of 0.627819 on 1 procs for 380 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.40957595 -380.409576788 -380.409576788 Force two-norm initial, final = 0.00806963 3.21092e-07 Force max component initial, final = 0.00705243 2.21456e-07 Final line search alpha, max atom move = 1 2.21456e-07 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5718 | 0.5718 | 0.5718 | 0.0 | 91.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01403 | 0.01403 | 0.01403 | 0.0 | 2.23 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00036144 | 0.00036144 | 0.00036144 | 0.0 | 0.06 Other | | 0.04155 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36005 -380.41011 -380.41011 -2.0381688 6.947448 -11.201416 -1.8605389 -380.41011 0 36100 -380.41011 -380.41011 0.22276309 -0.37317347 0.26722241 0.77424033 -380.41011 0 36200 -380.41011 -380.41011 -0.0031887301 -0.0039202107 0.0059603446 -0.011606324 -380.41011 0 36205 -380.41011 -380.41011 -0.0048838639 -0.0095539623 -0.029643582 0.024545952 -380.41011 0 Loop time of 0.359496 on 1 procs for 200 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.410113323 -380.410114394 -380.410114394 Force two-norm initial, final = 0.0120038 3.60472e-05 Force max component initial, final = 0.00978449 2.58939e-05 Final line search alpha, max atom move = 1 2.58939e-05 Iterations, force evaluations = 200 400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32615 | 0.32615 | 0.32615 | 0.0 | 90.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079405 | 0.0079405 | 0.0079405 | 0.0 | 2.21 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.01 Modify | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.07 Other | | 0.02511 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36205 -380.41138 -380.41138 -2.6619134 13.445565 -14.301243 -7.1300614 -380.41138 0 36300 -380.41138 -380.41138 -0.2530452 -0.94081821 -0.10101788 0.28270049 -380.41138 0 36400 -380.41138 -380.41138 -0.26318748 -0.35248134 -0.20977041 -0.22731069 -380.41138 0 36500 -380.41138 -380.41138 -0.42963888 -0.47052762 -0.40996713 -0.40842191 -380.41138 0 36600 -380.41138 -380.41138 -0.22347024 -0.1188407 -0.30778954 -0.24378049 -380.41138 0 36700 -380.41138 -380.41138 0.016618841 0.016532338 0.013516369 0.019807815 -380.41138 0 36800 -380.41138 -380.41138 -1.4170129e-05 0.00052640491 -0.00059546213 2.6546826e-05 -380.41138 0 36900 -380.41138 -380.41138 -9.0660452e-06 -9.1220303e-06 -9.8167911e-06 -8.2593143e-06 -380.41138 0 37000 -380.41138 -380.41138 2.0216638e-08 7.2594148e-08 -2.3729449e-08 1.1785214e-08 -380.41138 0 37100 -380.41138 -380.41138 -6.4182253e-09 -5.6296768e-09 -7.5132667e-09 -6.1117325e-09 -380.41138 0 37122 -380.41138 -380.41138 -6.6449119e-09 -9.3661937e-09 -6.149768e-09 -4.418774e-09 -380.41138 0 Loop time of 1.54008 on 1 procs for 917 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.41137652 -380.411378114 -380.411378114 Force two-norm initial, final = 0.018607 1.07804e-11 Force max component initial, final = 0.0124922 8.18129e-12 Final line search alpha, max atom move = 1 8.18129e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4012 | 1.4012 | 1.4012 | 0.0 | 90.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03368 | 0.03368 | 0.03368 | 0.0 | 2.19 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.02 Modify | 0.0009315 | 0.0009315 | 0.0009315 | 0.0 | 0.06 Other | | 0.104 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37122 -380.41335 -380.41335 -3.3321027 19.877181 -17.338996 -12.534492 -380.41335 0 37200 -380.41336 -380.41336 0.76042536 -0.21333339 -0.36744821 2.8620577 -380.41336 0 37300 -380.41336 -380.41336 -0.29747745 0.11348695 -0.24092548 -0.76499382 -380.41336 0 37400 -380.41336 -380.41336 0.50284751 0.59578247 0.74235142 0.17040866 -380.41336 0 37500 -380.41336 -380.41336 -0.033867538 -0.032143767 -0.026989784 -0.042469063 -380.41336 0 37600 -380.41336 -380.41336 -0.0010141557 -0.0030679196 0.011977503 -0.01195205 -380.41336 0 37700 -380.41336 -380.41336 0.00067452625 -0.0057599673 0.001331729 0.006451817 -380.41336 0 37800 -380.41336 -380.41336 0.00058383213 0.0055626817 0.00010588068 -0.003917066 -380.41336 0 37900 -380.41336 -380.41336 -1.0386914e-05 -4.0529213e-05 0.0001201951 -0.00011082663 -380.41336 0 38000 -380.41336 -380.41336 -1.2745257e-05 -1.1578761e-05 -1.3764241e-05 -1.2892768e-05 -380.41336 0 38100 -380.41336 -380.41336 1.7732612e-09 3.8937688e-08 -5.896717e-08 2.5349266e-08 -380.41336 0 38200 -380.41336 -380.41336 9.3298243e-09 4.0505275e-08 4.2731984e-09 -1.6789001e-08 -380.41336 0 38258 -380.41336 -380.41336 1.388723e-08 1.8451954e-08 1.2342985e-08 1.0866751e-08 -380.41336 0 Loop time of 1.99216 on 1 procs for 1136 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.413353083 -380.413355468 -380.413355468 Force two-norm initial, final = 0.0258884 2.27427e-11 Force max component initial, final = 0.0173627 1.61175e-11 Final line search alpha, max atom move = 1 1.61175e-11 Iterations, force evaluations = 1136 2272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8076 | 1.8076 | 1.8076 | 0.0 | 90.74 Neigh | 0.0012431 | 0.0012431 | 0.0012431 | 0.0 | 0.06 Comm | 0.044241 | 0.044241 | 0.044241 | 0.0 | 2.22 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.01 Modify | 0.0014379 | 0.0014379 | 0.0014379 | 0.0 | 0.07 Other | | 0.1374 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 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 : 38258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38258 -380.41603 -380.41603 -4.0123512 26.277714 -20.423727 -17.891041 -380.41603 0 38300 -380.41603 -380.41603 0.46843094 -2.7970685 1.3813199 2.8210415 -380.41603 0 38400 -380.41603 -380.41603 -0.27940751 -0.3623895 -0.19694146 -0.27889158 -380.41603 0 38500 -380.41603 -380.41603 -0.00051393511 -0.0022926251 -0.00033559996 0.0010864198 -380.41603 0 38600 -380.41603 -380.41603 -0.000501677 -0.00010953498 -0.00067587209 -0.00071962392 -380.41603 0 38693 -380.41603 -380.41603 -5.2139962e-06 -1.6558839e-05 -1.1659734e-05 1.2576585e-05 -380.41603 0 Loop time of 0.747841 on 1 procs for 435 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.416026437 -380.416029831 -380.416029831 Force two-norm initial, final = 0.0334097 2.08965e-08 Force max component initial, final = 0.0229534 1.44637e-08 Final line search alpha, max atom move = 1 1.44637e-08 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67689 | 0.67689 | 0.67689 | 0.0 | 90.51 Neigh | 0.0028245 | 0.0028245 | 0.0028245 | 0.0 | 0.38 Comm | 0.016528 | 0.016528 | 0.016528 | 0.0 | 2.21 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.07 Other | | 0.051 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 38693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38693 -380.41938 -380.41938 -4.8302952 32.452152 -23.5709 -23.372137 -380.41938 0 38700 -380.41938 -380.41938 2.0968669 3.0361077 1.8246795 1.4298135 -380.41938 0 38800 -380.41938 -380.41938 -0.63376595 -1.9265657 -1.9856536 2.0109215 -380.41938 0 38900 -380.41938 -380.41938 0.38921235 0.15734381 0.29869167 0.71160158 -380.41938 0 39000 -380.41938 -380.41938 -0.6673305 -1.0253324 -0.98875667 0.0120976 -380.41938 0 39100 -380.41938 -380.41938 -0.026389692 0.0023254334 -0.075633962 -0.0058605472 -380.41938 0 39104 -380.41938 -380.41938 0.056208935 0.10250796 0.028449846 0.037669003 -380.41938 0 Loop time of 0.706463 on 1 procs for 411 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.419376108 -380.419380766 -380.419380766 Force two-norm initial, final = 0.0409888 0.000115061 Force max component initial, final = 0.0283466 8.95369e-05 Final line search alpha, max atom move = 1 8.95369e-05 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6424 | 0.6424 | 0.6424 | 0.0 | 90.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015491 | 0.015491 | 0.015491 | 0.0 | 2.19 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.06 Other | | 0.04805 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39104 -380.42338 -380.42338 -5.5682803 38.658978 -26.602548 -28.761271 -380.42338 0 39200 -380.42338 -380.42338 -1.716315 -1.4995778 -0.78781331 -2.861554 -380.42338 0 39300 -380.42338 -380.42338 1.1479175 1.3724664 1.5543758 0.51691015 -380.42338 0 39400 -380.42338 -380.42338 0.20381645 -0.071921221 -0.0038439268 0.68721451 -380.42338 0 39500 -380.42338 -380.42338 -0.072013582 -0.071264387 -0.072588583 -0.072187777 -380.42338 0 39600 -380.42338 -380.42338 -0.0032788584 0.0013143697 -0.006140768 -0.0050101771 -380.42338 0 39700 -380.42338 -380.42338 -0.0014044276 -0.0016121845 -0.0012842456 -0.0013168525 -380.42338 0 39800 -380.42338 -380.42338 -3.1537947e-05 -5.8489922e-05 -1.4024122e-05 -2.2099798e-05 -380.42338 0 39900 -380.42338 -380.42338 1.558323e-08 -1.1137058e-09 1.0374637e-08 3.7488758e-08 -380.42338 0 40000 -380.42338 -380.42338 -2.1674375e-08 -6.5756726e-08 8.803395e-09 -8.069792e-09 -380.42338 0 40050 -380.42338 -380.42338 1.3133415e-09 5.3445674e-09 -3.1379187e-09 1.7333758e-09 -380.42338 0 Loop time of 1.62028 on 1 procs for 946 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.423377943 -380.423384102 -380.423384102 Force two-norm initial, final = 0.0485531 6.2995e-12 Force max component initial, final = 0.0337679 4.66822e-12 Final line search alpha, max atom move = 1 4.66822e-12 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4731 | 1.4731 | 1.4731 | 0.0 | 90.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03558 | 0.03558 | 0.03558 | 0.0 | 2.20 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.0009675 | 0.0009675 | 0.0009675 | 0.0 | 0.06 Other | | 0.1105 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40050 -380.428 -380.428 -6.5950706 44.345154 -29.80418 -34.326187 -380.428 0 40100 -380.42801 -380.42801 -6.5701257 -6.0711617 -8.787448 -4.8517675 -380.42801 0 40200 -380.42801 -380.42801 0.12039045 -0.10399418 -0.021640634 0.48680617 -380.42801 0 40300 -380.42801 -380.42801 -0.0039665841 -0.014909411 0.01941424 -0.016404581 -380.42801 0 40400 -380.42801 -380.42801 -0.0002195441 -0.00013980386 -0.00072410893 0.00020528049 -380.42801 0 40500 -380.42801 -380.42801 -8.892107e-07 -4.9258034e-07 -1.0680675e-06 -1.1069842e-06 -380.42801 0 40600 -380.42801 -380.42801 4.8482619e-08 4.7756405e-08 4.6645024e-08 5.1046428e-08 -380.42801 0 40650 -380.42801 -380.42801 1.4271211e-09 1.6822065e-09 1.0616538e-09 1.537503e-09 -380.42801 0 Loop time of 1.03727 on 1 procs for 600 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.428004441 -380.4280123 -380.4280123 Force two-norm initial, final = 0.0559904 3.25164e-12 Force max component initial, final = 0.0387343 1.46931e-12 Final line search alpha, max atom move = 1 1.46931e-12 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94314 | 0.94314 | 0.94314 | 0.0 | 90.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022682 | 0.022682 | 0.022682 | 0.0 | 2.19 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.06 Other | | 0.07071 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40650 -380.43323 -380.43323 -7.6160246 49.852327 -32.920349 -39.780051 -380.43323 0 40700 -380.43323 -380.43323 2.9764281 3.0793053 2.4314513 3.4185278 -380.43323 0 40800 -380.43323 -380.43323 0.081043225 -0.0084036907 -0.10273328 0.35426665 -380.43323 0 40900 -380.43323 -380.43323 0.0020332858 0.02368884 -0.0073086635 -0.010280319 -380.43323 0 41000 -380.43323 -380.43323 0.0015411868 0.001062376 0.0022080078 0.0013531765 -380.43323 0 41100 -380.43323 -380.43323 2.7606439e-05 3.7921794e-05 4.7033289e-05 -2.1357669e-06 -380.43323 0 41200 -380.43323 -380.43323 7.8365053e-10 -1.7714081e-08 3.0914922e-09 1.6973541e-08 -380.43323 0 41279 -380.43323 -380.43323 -1.1019977e-08 -1.6801069e-08 -6.9409794e-09 -9.3178827e-09 -380.43323 0 Loop time of 1.06034 on 1 procs for 629 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.433225009 -380.433234748 -380.433234748 Force two-norm initial, final = 0.0632535 1.87588e-11 Force max component initial, final = 0.0435443 1.46745e-11 Final line search alpha, max atom move = 1 1.46745e-11 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96501 | 0.96501 | 0.96501 | 0.0 | 91.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023251 | 0.023251 | 0.023251 | 0.0 | 2.19 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.06 Other | | 0.07127 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41279 -380.43901 -380.43901 -8.7997919 54.953338 -36.069812 -45.282902 -380.43901 0 41300 -380.43902 -380.43902 -0.83616268 -1.019192 0.10286935 -1.5921654 -380.43902 0 41400 -380.43902 -380.43902 -0.073691383 -0.18627323 0.21282327 -0.24762419 -380.43902 0 41500 -380.43902 -380.43902 -0.0028713442 0.0049200888 0.029039084 -0.042573205 -380.43902 0 41600 -380.43902 -380.43902 -0.0045921161 -0.0068488674 -0.00079546679 -0.006132014 -380.43902 0 41700 -380.43902 -380.43902 3.17807e-07 -3.3566185e-06 1.324143e-05 -8.9313902e-06 -380.43902 0 41800 -380.43902 -380.43902 1.0981983e-07 2.868987e-08 2.5186352e-07 4.8906114e-08 -380.43902 0 41900 -380.43902 -380.43902 -1.0053857e-08 -9.9064249e-09 9.6953494e-09 -2.9950496e-08 -380.43902 0 42000 -380.43902 -380.43902 -4.4041203e-09 -3.4316235e-09 -5.7451283e-09 -4.0356091e-09 -380.43902 0 42084 -380.43902 -380.43902 1.7576517e-09 6.4466855e-09 3.2956393e-09 -4.4693699e-09 -380.43902 0 Loop time of 1.3626 on 1 procs for 805 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.439006378 -380.439018132 -380.439018132 Force two-norm initial, final = 0.0703258 7.69556e-12 Force max component initial, final = 0.0479993 5.63062e-12 Final line search alpha, max atom move = 1 5.63062e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2341 | 1.2341 | 1.2341 | 0.0 | 90.57 Neigh | 0.0052352 | 0.0052352 | 0.0052352 | 0.0 | 0.38 Comm | 0.029673 | 0.029673 | 0.029673 | 0.0 | 2.18 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.01 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.06 Other | | 0.0927 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 42084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42084 -380.44531 -380.44531 -10.151401 59.471983 -39.216085 -50.710101 -380.44531 0 42100 -380.44532 -380.44532 -1.2593428 -1.2121556 -0.90959882 -1.656274 -380.44532 0 42200 -380.44533 -380.44533 0.098335153 0.10049574 0.0079132222 0.1865965 -380.44533 0 42300 -380.44533 -380.44533 -0.00019563614 -0.0015170332 -0.00054075048 0.0014708753 -380.44533 0 42348 -380.44533 -380.44533 0.0004756927 0.0031874889 -0.0087522283 0.0069918175 -380.44533 0 Loop time of 0.485543 on 1 procs for 264 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.445313008 -380.445326901 -380.445326901 Force two-norm initial, final = 0.0770282 1.04835e-05 Force max component initial, final = 0.0519455 7.64463e-06 Final line search alpha, max atom move = 1 7.64463e-06 Iterations, force evaluations = 264 528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43321 | 0.43321 | 0.43321 | 0.0 | 89.22 Neigh | 0.007694 | 0.007694 | 0.007694 | 0.0 | 1.58 Comm | 0.011042 | 0.011042 | 0.011042 | 0.0 | 2.27 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.06 Other | | 0.03324 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 42348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42348 -380.45211 -380.45211 -11.685391 63.347807 -42.360176 -56.043803 -380.45211 0 42400 -380.45212 -380.45212 0.7502185 2.0342171 0.8066651 -0.5902267 -380.45212 0 42500 -380.45212 -380.45212 -0.66444477 -0.24737524 -0.92081584 -0.82514323 -380.45212 0 42600 -380.45212 -380.45212 -0.010245296 -0.011452769 -0.010300512 -0.0089826077 -380.45212 0 42700 -380.45212 -380.45212 -2.1302573e-05 -2.5113249e-05 -2.4832457e-05 -1.3962011e-05 -380.45212 0 42789 -380.45212 -380.45212 1.8436212e-07 1.9227516e-07 1.6686167e-07 1.9394953e-07 -380.45212 0 Loop time of 0.751296 on 1 procs for 441 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 = -380.452107652 -380.452123751 -380.452123751 Force two-norm initial, final = 0.0833199 3.07974e-10 Force max component initial, final = 0.05533 1.69405e-10 Final line search alpha, max atom move = 1 1.69405e-10 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67831 | 0.67831 | 0.67831 | 0.0 | 90.29 Neigh | 0.0056322 | 0.0056322 | 0.0056322 | 0.0 | 0.75 Comm | 0.01665 | 0.01665 | 0.01665 | 0.0 | 2.22 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.01 Modify | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.06 Other | | 0.05014 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 42789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42789 -380.45935 -380.45935 -13.490201 66.426364 -45.572155 -61.324813 -380.45935 0 42800 -380.45937 -380.45937 -0.97601653 -5.6196621 1.0485871 1.6430254 -380.45937 0 42900 -380.45937 -380.45937 -2.8169309 -1.9434197 -2.6286845 -3.8786885 -380.45937 0 43000 -380.45937 -380.45937 0.422368 0.8962513 0.81733497 -0.44648226 -380.45937 0 43100 -380.45937 -380.45937 -0.021322907 0.11523624 -0.039536449 -0.13966851 -380.45937 0 43190 -380.45937 -380.45937 0.16323833 0.15969551 0.20699203 0.12302744 -380.45937 0 Loop time of 0.692267 on 1 procs for 401 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.459351916 -380.459370297 -380.459370297 Force two-norm initial, final = 0.0891725 0.000254392 Force max component initial, final = 0.0580181 0.000180792 Final line search alpha, max atom move = 1 0.000180792 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62288 | 0.62288 | 0.62288 | 0.0 | 89.98 Neigh | 0.0072041 | 0.0072041 | 0.0072041 | 0.0 | 1.04 Comm | 0.015401 | 0.015401 | 0.015401 | 0.0 | 2.22 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.06 Other | | 0.04629 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 43190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43190 -380.46701 -380.46701 -15.438986 68.64857 -48.551746 -66.413782 -380.46701 0 43200 -380.46702 -380.46702 -19.531874 -33.880645 -4.6879995 -20.026977 -380.46702 0 43300 -380.46703 -380.46703 -0.067252703 -0.061664758 -0.020370654 -0.1197227 -380.46703 0 43400 -380.46703 -380.46703 -0.015118532 -0.035535511 -0.10878729 0.098967207 -380.46703 0 43500 -380.46703 -380.46703 -0.00037167087 0.00016249508 0.0012285222 -0.0025060299 -380.46703 0 43600 -380.46703 -380.46703 1.6270936e-06 2.052854e-06 1.1328218e-06 1.6956049e-06 -380.46703 0 43680 -380.46703 -380.46703 -1.9374798e-09 -5.1337406e-09 2.582553e-10 -9.3695423e-10 -380.46703 0 Loop time of 0.810201 on 1 procs for 490 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.467006907 -380.467027701 -380.467027701 Force two-norm initial, final = 0.0943823 6.52034e-12 Force max component initial, final = 0.059958 4.48354e-12 Final line search alpha, max atom move = 1 4.48354e-12 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73286 | 0.73286 | 0.73286 | 0.0 | 90.45 Neigh | 0.0051131 | 0.0051131 | 0.0051131 | 0.0 | 0.63 Comm | 0.017913 | 0.017913 | 0.017913 | 0.0 | 2.21 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 0.06 Other | | 0.0537 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 43680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43680 -380.47503 -380.47503 -18.145811 69.365235 -52.014289 -71.788378 -380.47503 0 43700 -380.47505 -380.47505 0.49971757 9.2393674 -2.031913 -5.7083018 -380.47505 0 43800 -380.47506 -380.47506 -1.6164703 -2.6119278 -0.56333369 -1.6741495 -380.47506 0 43900 -380.47506 -380.47506 -0.013513623 -0.015825482 0.0035990664 -0.028314455 -380.47506 0 44000 -380.47506 -380.47506 -0.013279839 -0.030995778 -0.0021683346 -0.0066754031 -380.47506 0 44100 -380.47506 -380.47506 3.0399319e-05 2.8852429e-05 2.7808479e-05 3.4537049e-05 -380.47506 0 Loop time of 0.752725 on 1 procs for 420 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.475034315 -380.475057478 -380.475057478 Force two-norm initial, final = 0.099168 5.2337e-08 Force max component initial, final = 0.0626992 3.0165e-08 Final line search alpha, max atom move = 1 3.0165e-08 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67474 | 0.67474 | 0.67474 | 0.0 | 89.64 Neigh | 0.00963 | 0.00963 | 0.00963 | 0.0 | 1.28 Comm | 0.01696 | 0.01696 | 0.01696 | 0.0 | 2.25 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.01 Modify | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.06 Other | | 0.05086 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 44100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44100 -380.4834 -380.4834 -21.196498 68.824706 -55.342676 -77.071524 -380.4834 0 44200 -380.48342 -380.48342 0.015906593 -0.11287658 0.28815909 -0.12756274 -380.48342 0 44300 -380.48342 -380.48342 0.013771859 0.031956161 0.017749113 -0.0083896982 -380.48342 0 44400 -380.48342 -380.48342 0.010095589 0.012805389 0.0068950084 0.010586368 -380.48342 0 44500 -380.48342 -380.48342 0.00043934352 0.00048270464 0.00012793689 0.00070738903 -380.48342 0 44600 -380.48342 -380.48342 -1.115792e-08 -3.7547283e-08 4.135031e-09 -6.150692e-11 -380.48342 0 44616 -380.48342 -380.48342 1.1794465e-08 -2.0730944e-08 -6.856505e-09 6.2970843e-08 -380.48342 0 Loop time of 0.890405 on 1 procs for 516 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.483396798 -380.483422444 -380.483422444 Force two-norm initial, final = 0.103295 6.89542e-11 Force max component initial, final = 0.0673121 5.49983e-11 Final line search alpha, max atom move = 1 5.49983e-11 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80659 | 0.80659 | 0.80659 | 0.0 | 90.59 Neigh | 0.0039692 | 0.0039692 | 0.0039692 | 0.0 | 0.45 Comm | 0.019623 | 0.019623 | 0.019623 | 0.0 | 2.20 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.01 Modify | 0.00050664 | 0.00050664 | 0.00050664 | 0.0 | 0.06 Other | | 0.0596 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 44616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44616 -380.49206 -380.49206 -24.791344 66.624889 -58.691891 -82.307029 -380.49206 0 44700 -380.49209 -380.49209 4.1423272 3.2967061 5.0808641 4.0494114 -380.49209 0 44800 -380.49209 -380.49209 0.15855281 0.12460474 -0.02892896 0.37998265 -380.49209 0 44900 -380.49209 -380.49209 -0.0042559974 -0.086520228 -0.065641523 0.13939376 -380.49209 0 45000 -380.49209 -380.49209 0.0060672015 -0.062036127 0.042554496 0.037683235 -380.49209 0 45100 -380.49209 -380.49209 8.3141151e-06 0.001183563 -0.00015407604 -0.0010045447 -380.49209 0 45200 -380.49209 -380.49209 1.095152e-05 8.2287596e-05 -1.0824937e-05 -3.8608098e-05 -380.49209 0 45236 -380.49209 -380.49209 1.9621791e-05 3.0917145e-05 1.6221242e-05 1.1726986e-05 -380.49209 0 Loop time of 1.125 on 1 procs for 620 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.492059536 -380.492087655 -380.492087655 Force two-norm initial, final = 0.106732 3.40211e-08 Force max component initial, final = 0.0718831 2.69996e-08 Final line search alpha, max atom move = 1 2.69996e-08 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0117 | 1.0117 | 1.0117 | 0.0 | 89.93 Neigh | 0.011102 | 0.011102 | 0.011102 | 0.0 | 0.99 Comm | 0.024956 | 0.024956 | 0.024956 | 0.0 | 2.22 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.06 Other | | 0.0764 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 45236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45236 -380.50099 -380.50099 -29.09869 62.490463 -62.184778 -87.601756 -380.50099 0 45300 -380.50102 -380.50102 -6.8833339 -2.7927631 -10.488623 -7.3686156 -380.50102 0 45400 -380.50102 -380.50102 0.73929308 0.30091442 1.0773572 0.83960757 -380.50102 0 45500 -380.50102 -380.50102 0.079060149 0.094040017 0.53353979 -0.39039936 -380.50102 0 45600 -380.50102 -380.50102 0.0046293673 -0.33116713 0.32735058 0.017704651 -380.50102 0 45700 -380.50102 -380.50102 -4.7300361e-05 -8.3388819e-05 1.521416e-05 -7.3726423e-05 -380.50102 0 45800 -380.50102 -380.50102 -1.3636442e-06 -1.4159455e-06 -1.3536231e-06 -1.321364e-06 -380.50102 0 45900 -380.50102 -380.50102 1.2271354e-08 1.4349355e-08 3.2620788e-08 -1.015608e-08 -380.50102 0 45995 -380.50102 -380.50102 -1.2084991e-09 -1.1614869e-09 -1.8488107e-09 -6.1519962e-10 -380.50102 0 Loop time of 1.29706 on 1 procs for 759 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.500990952 -380.501021625 -380.501021625 Force two-norm initial, final = 0.109619 2.50894e-12 Force max component initial, final = 0.0765055 1.61463e-12 Final line search alpha, max atom move = 1 1.61463e-12 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1743 | 1.1743 | 1.1743 | 0.0 | 90.54 Neigh | 0.0066504 | 0.0066504 | 0.0066504 | 0.0 | 0.51 Comm | 0.028548 | 0.028548 | 0.028548 | 0.0 | 2.20 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.06 Other | | 0.08662 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 45995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45995 -380.51016 -380.51016 -34.181922 56.101971 -65.780159 -92.867577 -380.51016 0 46000 -380.51017 -380.51017 34.316206 103.38142 45.073511 -45.506316 -380.51017 0 46100 -380.5102 -380.5102 0.27568056 0.26019043 0.33060392 0.23624735 -380.5102 0 46200 -380.5102 -380.5102 0.039539794 0.035477675 0.046197972 0.036943735 -380.5102 0 46284 -380.5102 -380.5102 0.0021983461 0.0063802344 0.00031687742 -0.00010207337 -380.5102 0 Loop time of 0.522734 on 1 procs for 289 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 = -380.510164323 -380.510197626 -380.510197626 Force two-norm initial, final = 0.111983 6.44536e-06 Force max component initial, final = 0.0811021 5.5715e-06 Final line search alpha, max atom move = 1 5.5715e-06 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46276 | 0.46276 | 0.46276 | 0.0 | 88.53 Neigh | 0.012969 | 0.012969 | 0.012969 | 0.0 | 2.48 Comm | 0.011856 | 0.011856 | 0.011856 | 0.0 | 2.27 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.06 Other | | 0.03478 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 46284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46284 -380.51956 -380.51956 -40.224191 47.165537 -69.584667 -98.253443 -380.51956 0 46300 -380.51959 -380.51959 4.2252272 1.5601485 8.4793524 2.6361806 -380.51959 0 46400 -380.5196 -380.5196 -0.19640878 -0.12955936 -0.69075721 0.23109024 -380.5196 0 46500 -380.5196 -380.5196 -0.11315132 -0.21413089 -0.004453423 -0.12086966 -380.5196 0 46600 -380.5196 -380.5196 -0.0052768598 -0.00079173578 -0.0089143959 -0.0061244477 -380.5196 0 46700 -380.5196 -380.5196 -0.00042924824 -0.0003257801 -0.00038016196 -0.00058180268 -380.5196 0 46800 -380.5196 -380.5196 -1.0169676e-07 1.6033973e-08 1.3943235e-07 -4.6055659e-07 -380.5196 0 46900 -380.5196 -380.5196 1.2006272e-09 -2.6800877e-09 1.3170103e-08 -6.888134e-09 -380.5196 0 46923 -380.5196 -380.5196 3.8127869e-09 4.2734293e-09 5.1010088e-09 2.0639227e-09 -380.5196 0 Loop time of 1.11783 on 1 procs for 639 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.519559114 -380.519595225 -380.519595225 Force two-norm initial, final = 0.114212 6.40225e-12 Force max component initial, final = 0.0858031 4.45459e-12 Final line search alpha, max atom move = 1 4.45459e-12 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0082 | 1.0082 | 1.0082 | 0.0 | 90.20 Neigh | 0.0081623 | 0.0081623 | 0.0081623 | 0.0 | 0.73 Comm | 0.024849 | 0.024849 | 0.024849 | 0.0 | 2.22 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00068712 | 0.00068712 | 0.00068712 | 0.0 | 0.06 Other | | 0.07574 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 46923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46923 -380.52916 -380.52916 -46.95453 36.178919 -73.542425 -103.50009 -380.52916 0 47000 -380.5292 -380.5292 0.88492192 0.6577913 0.78729116 1.2096833 -380.5292 0 47100 -380.5292 -380.5292 -0.33656184 -0.73502642 1.2895696 -1.5642287 -380.5292 0 47200 -380.5292 -380.5292 0.029877597 0.032228905 0.004089515 0.05331437 -380.5292 0 47300 -380.5292 -380.5292 7.4372098e-05 -1.6472572e-05 0.00010193222 0.00013765664 -380.5292 0 47400 -380.5292 -380.5292 3.6600067e-07 6.1039113e-06 -4.9603678e-06 -4.5541451e-08 -380.5292 0 47500 -380.5292 -380.5292 4.1090022e-08 4.9031945e-08 2.5469355e-08 4.8768766e-08 -380.5292 0 47520 -380.5292 -380.5292 3.1963879e-09 1.9135811e-09 2.9218691e-09 4.7537137e-09 -380.5292 0 Loop time of 1.02064 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 = -380.529161903 -380.529200818 -380.529200818 Force two-norm initial, final = 0.116696 6.90279e-12 Force max component initial, final = 0.0903818 4.15124e-12 Final line search alpha, max atom move = 1 4.15124e-12 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9174 | 0.9174 | 0.9174 | 0.0 | 89.88 Neigh | 0.012015 | 0.012015 | 0.012015 | 0.0 | 1.18 Comm | 0.02264 | 0.02264 | 0.02264 | 0.0 | 2.22 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.01 Modify | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.06 Other | | 0.06787 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 47520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47520 -380.53896 -380.53896 -53.367665 25.295953 -77.398238 -108.00071 -380.53896 0 47600 -380.539 -380.539 -4.4638787 -3.6173353 -5.6399385 -4.1343623 -380.539 0 47700 -380.539 -380.539 1.3678692 1.5324375 0.59629122 1.9748788 -380.539 0 47800 -380.539 -380.539 -0.15130338 -0.62001306 -0.58521637 0.75131929 -380.539 0 47900 -380.539 -380.539 0.0037844801 0.055582337 -0.26705598 0.22282709 -380.539 0 48000 -380.539 -380.539 0.0031573608 0.011641846 0.00011186305 -0.0022816267 -380.539 0 48100 -380.539 -380.539 9.3972981e-06 -1.1436981e-05 5.7873587e-06 3.3841516e-05 -380.539 0 48200 -380.539 -380.539 6.0183148e-06 4.3580765e-06 9.5030064e-06 4.1938614e-06 -380.539 0 48300 -380.539 -380.539 7.3361087e-10 -6.2321405e-10 5.409872e-09 -2.5858254e-09 -380.539 0 48397 -380.539 -380.539 -5.5334696e-09 -4.5251127e-09 3.2937235e-09 -1.536902e-08 -380.539 0 Loop time of 1.50349 on 1 procs for 877 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.538960634 -380.539001816 -380.539001816 Force two-norm initial, final = 0.119606 1.55331e-11 Force max component initial, final = 0.0943085 1.34206e-11 Final line search alpha, max atom move = 1 1.34206e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3498 | 1.3498 | 1.3498 | 0.0 | 89.78 Neigh | 0.01954 | 0.01954 | 0.01954 | 0.0 | 1.30 Comm | 0.033618 | 0.033618 | 0.033618 | 0.0 | 2.24 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00090694 | 0.00090694 | 0.00090694 | 0.0 | 0.06 Other | | 0.09945 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 48397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48397 -380.54894 -380.54894 -59.583144 14.42927 -81.256518 -111.92218 -380.54894 0 48400 -380.54895 -380.54895 12.782232 -12.005512 49.115 1.2372099 -380.54895 0 48500 -380.54898 -380.54898 -0.33842733 -3.5790599 0.2528714 2.3109065 -380.54898 0 48600 -380.54898 -380.54898 -0.19510943 -1.3166655 -0.67653215 1.4078693 -380.54898 0 48700 -380.54898 -380.54898 -0.072391514 0.0065091973 -0.32207094 0.098387202 -380.54898 0 48800 -380.54898 -380.54898 -0.074390786 -0.22467989 -0.056765244 0.058272778 -380.54898 0 48900 -380.54898 -380.54898 0.015692026 0.010773406 0.01370201 0.022600662 -380.54898 0 48954 -380.54898 -380.54898 0.014886824 0.019355993 -0.0039112404 0.029215719 -380.54898 0 Loop time of 0.952648 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 = -380.548940078 -380.548983033 -380.548983033 Force two-norm initial, final = 0.122982 3.10941e-05 Force max component initial, final = 0.0977287 2.55108e-05 Final line search alpha, max atom move = 1 2.55108e-05 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85248 | 0.85248 | 0.85248 | 0.0 | 89.48 Neigh | 0.015617 | 0.015617 | 0.015617 | 0.0 | 1.64 Comm | 0.021245 | 0.021245 | 0.021245 | 0.0 | 2.23 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 0.06 Other | | 0.0626 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 48954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48954 -380.55908 -380.55908 -65.669952 3.3677028 -85.124838 -115.25272 -380.55908 0 49000 -380.55912 -380.55912 2.5896154 1.7870865 -0.0024939562 5.9842536 -380.55912 0 49100 -380.55913 -380.55913 -0.17624263 -0.13730424 -0.23600718 -0.15541648 -380.55913 0 49200 -380.55913 -380.55913 -0.034018771 -0.013801094 -0.10703286 0.018777636 -380.55913 0 49300 -380.55913 -380.55913 -0.003600945 -0.0020094155 -0.0066611503 -0.0021322692 -380.55913 0 49400 -380.55913 -380.55913 -3.4789105e-08 -7.4860306e-07 -2.7407819e-07 9.1831393e-07 -380.55913 0 49500 -380.55913 -380.55913 6.0162605e-09 1.9453476e-08 1.3046209e-08 -1.4450904e-08 -380.55913 0 49584 -380.55913 -380.55913 5.426271e-10 5.7655906e-10 5.1613051e-09 -4.1099829e-09 -380.55913 0 Loop time of 1.07299 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 = -380.559083499 -380.559127844 -380.559127844 Force two-norm initial, final = 0.126738 6.78073e-12 Force max component initial, final = 0.100632 4.50646e-12 Final line search alpha, max atom move = 1 4.50646e-12 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95802 | 0.95802 | 0.95802 | 0.0 | 89.28 Neigh | 0.019879 | 0.019879 | 0.019879 | 0.0 | 1.85 Comm | 0.02422 | 0.02422 | 0.02422 | 0.0 | 2.26 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.06 Other | | 0.07011 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 49584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49584 -380.56937 -380.56937 -70.891177 -6.3867115 -88.82226 -117.46456 -380.56937 0 49600 -380.56941 -380.56941 10.268472 8.5684804 12.421771 9.815163 -380.56941 0 49700 -380.56942 -380.56942 0.1988654 0.26443316 -0.18588108 0.51804413 -380.56942 0 49800 -380.56942 -380.56942 0.068107918 0.4056418 -0.33877821 0.13746017 -380.56942 0 49900 -380.56942 -380.56942 0.0718695 -0.092549792 0.087952026 0.22020627 -380.56942 0 50000 -380.56942 -380.56942 -0.0088563579 -0.029650865 0.0072331727 -0.0041513815 -380.56942 0 50100 -380.56942 -380.56942 0.0060665704 0.0018561966 -0.0061100812 0.022453596 -380.56942 0 50200 -380.56942 -380.56942 0.0024841843 0.0052120931 0.0024933469 -0.00025288719 -380.56942 0 50300 -380.56942 -380.56942 -6.5265568e-05 -0.00018696747 5.8890964e-05 -6.7720194e-05 -380.56942 0 50400 -380.56942 -380.56942 -1.2763249e-08 -1.1426518e-06 4.3451904e-07 6.6984297e-07 -380.56942 0 50500 -380.56942 -380.56942 -6.5336117e-09 -9.6639907e-09 -1.4363315e-08 4.4264702e-09 -380.56942 0 50507 -380.56942 -380.56942 2.973966e-08 -2.2261043e-08 3.8319546e-08 7.3160477e-08 -380.56942 0 Loop time of 1.62318 on 1 procs for 923 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.569371231 -380.569416099 -380.569416099 Force two-norm initial, final = 0.1303 7.75014e-11 Force max component initial, final = 0.102559 6.38761e-11 Final line search alpha, max atom move = 1 6.38761e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.461 | 1.461 | 1.461 | 0.0 | 90.01 Neigh | 0.016135 | 0.016135 | 0.016135 | 0.0 | 0.99 Comm | 0.036412 | 0.036412 | 0.036412 | 0.0 | 2.24 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.00099063 | 0.00099063 | 0.00099063 | 0.0 | 0.06 Other | | 0.1085 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 50507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50507 -380.57977 -380.57977 -74.320384 -13.282966 -92.085489 -117.5927 -380.57977 0 50600 -380.57982 -380.57982 0.69900954 -0.52415428 1.2870768 1.3341061 -380.57982 0 50700 -380.57982 -380.57982 0.06685893 0.01862645 0.076970151 0.10498019 -380.57982 0 50800 -380.57982 -380.57982 0.072832863 0.2023449 0.037851368 -0.021697683 -380.57982 0 50900 -380.57982 -380.57982 0.0079205898 0.0082887434 0.007939889 0.0075331371 -380.57982 0 51000 -380.57982 -380.57982 0.00024610834 0.00038441041 0.00088792859 -0.00053401398 -380.57982 0 51011 -380.57982 -380.57982 -6.3588779e-05 -0.00027203367 -0.00048529965 0.00056656699 -380.57982 0 Loop time of 0.904076 on 1 procs for 504 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.579772905 -380.579816611 -380.579816611 Force two-norm initial, final = 0.132458 6.94542e-07 Force max component initial, final = 0.102665 4.9464e-07 Final line search alpha, max atom move = 1 4.9464e-07 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81293 | 0.81293 | 0.81293 | 0.0 | 89.92 Neigh | 0.0096021 | 0.0096021 | 0.0096021 | 0.0 | 1.06 Comm | 0.020004 | 0.020004 | 0.020004 | 0.0 | 2.21 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.01 Modify | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.06 Other | | 0.06087 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51011 -380.59025 -380.59025 -76.335137 -17.699588 -94.965448 -116.34037 -380.59025 0 51100 -380.59029 -380.59029 -2.4790171 -0.23136387 -3.8895672 -3.3161202 -380.59029 0 51200 -380.59029 -380.59029 -0.1884902 -0.010420694 -0.13977817 -0.41527174 -380.59029 0 51300 -380.59029 -380.59029 -0.13194 -0.050938073 -0.13477691 -0.21010502 -380.59029 0 51400 -380.59029 -380.59029 -0.02279576 -0.043234698 -0.028792175 0.0036395946 -380.59029 0 51500 -380.59029 -380.59029 -0.0048806551 -0.0094481276 -0.014650828 0.0094569909 -380.59029 0 51600 -380.59029 -380.59029 -0.00077608064 -0.00091548356 -5.3267212e-06 -0.0014074316 -380.59029 0 51700 -380.59029 -380.59029 -1.6837403e-05 3.6042043e-05 -1.7384646e-05 -6.9169607e-05 -380.59029 0 51791 -380.59029 -380.59029 6.172348e-09 2.1269901e-07 -1.7537925e-07 -1.8802725e-08 -380.59029 0 Loop time of 1.32635 on 1 procs for 780 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.590245935 -380.590287314 -380.590287314 Force two-norm initial, final = 0.133476 2.55314e-10 Force max component initial, final = 0.101566 1.85676e-10 Final line search alpha, max atom move = 1 1.85676e-10 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2011 | 1.2011 | 1.2011 | 0.0 | 90.56 Neigh | 0.0075696 | 0.0075696 | 0.0075696 | 0.0 | 0.57 Comm | 0.028941 | 0.028941 | 0.028941 | 0.0 | 2.18 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.06 Other | | 0.08783 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51791 -380.60074 -380.60074 -77.306702 -20.014078 -97.696159 -114.20987 -380.60074 0 51800 -380.60076 -380.60076 -4.572913 -0.85271753 -12.728758 -0.13726383 -380.60076 0 51900 -380.60078 -380.60078 -2.5022379 -1.6698253 -3.6406193 -2.196269 -380.60078 0 52000 -380.60078 -380.60078 0.70985853 0.46691652 1.311555 0.35110407 -380.60078 0 52100 -380.60078 -380.60078 -0.036458671 -0.05792789 0.17639881 -0.22784693 -380.60078 0 52200 -380.60078 -380.60078 -0.011865744 -0.020305671 -0.0019015895 -0.01338997 -380.60078 0 52300 -380.60078 -380.60078 -0.0017614738 -0.0022785241 -0.0011340638 -0.0018718334 -380.60078 0 52400 -380.60078 -380.60078 -9.4767234e-05 -0.0003999352 -0.00054894367 0.00066457718 -380.60078 0 52500 -380.60078 -380.60078 5.9243965e-08 -5.2069556e-06 -7.0492363e-06 1.2433924e-05 -380.60078 0 52600 -380.60078 -380.60078 -8.8542473e-09 -3.5612307e-09 5.179746e-09 -2.8181257e-08 -380.60078 0 52700 -380.60078 -380.60078 -1.5219161e-09 1.4147969e-09 -1.7543185e-08 1.156264e-08 -380.60078 0 52715 -380.60078 -380.60078 -2.1501965e-09 1.5378739e-09 -2.085322e-10 -7.7799312e-09 -380.60078 0 Loop time of 1.59897 on 1 procs for 924 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.600739507 -380.60077786 -380.60077786 Force two-norm initial, final = 0.133725 7.63073e-12 Force max component initial, final = 0.0997011 6.79149e-12 Final line search alpha, max atom move = 1 6.79149e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4442 | 1.4442 | 1.4442 | 0.0 | 90.32 Neigh | 0.011724 | 0.011724 | 0.011724 | 0.0 | 0.73 Comm | 0.035475 | 0.035475 | 0.035475 | 0.0 | 2.22 Output | 0.00027752 | 0.00027752 | 0.00027752 | 0.0 | 0.02 Modify | 0.00093055 | 0.00093055 | 0.00093055 | 0.0 | 0.06 Other | | 0.1063 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 52715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52715 -380.6112 -380.6112 -77.231457 -20.500393 -100.20572 -110.98826 -380.6112 0 52800 -380.61123 -380.61123 -1.5346604 -1.8770783 -0.10905446 -2.6178486 -380.61123 0 52900 -380.61123 -380.61123 -2.0613282 -1.7583415 -2.0662568 -2.3593864 -380.61123 0 53000 -380.61123 -380.61123 -0.95396551 -1.3009036 -1.0004417 -0.5605513 -380.61123 0 53100 -380.61123 -380.61123 0.16742993 -0.08647039 0.10657345 0.48218674 -380.61123 0 53200 -380.61123 -380.61123 -0.054127879 -0.057626998 -0.030233721 -0.074522918 -380.61123 0 53300 -380.61123 -380.61123 0.016621652 0.015051995 0.0063756672 0.028437293 -380.61123 0 53400 -380.61123 -380.61123 -0.0050228509 -0.0069814267 0.0072049768 -0.015292103 -380.61123 0 53500 -380.61123 -380.61123 3.189254e-05 4.3741629e-05 1.9104689e-05 3.2831303e-05 -380.61123 0 53600 -380.61123 -380.61123 2.712087e-09 2.4774517e-08 -3.2048524e-08 1.5410268e-08 -380.61123 0 53700 -380.61123 -380.61123 7.0697614e-09 9.8150891e-09 -3.3041678e-10 1.1724612e-08 -380.61123 0 53766 -380.61123 -380.61123 -1.017028e-08 2.4893167e-09 -2.0715036e-08 -1.2285122e-08 -380.61123 0 Loop time of 1.71355 on 1 procs for 1051 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 = -380.611195853 -380.611230998 -380.611230998 Force two-norm initial, final = 0.133001 2.13632e-11 Force max component initial, final = 0.0968836 1.80822e-11 Final line search alpha, max atom move = 1 1.80822e-11 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5616 | 1.5616 | 1.5616 | 0.0 | 91.13 Neigh | 0.0032582 | 0.0032582 | 0.0032582 | 0.0 | 0.19 Comm | 0.036538 | 0.036538 | 0.036538 | 0.0 | 2.13 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.00099134 | 0.00099134 | 0.00099134 | 0.0 | 0.06 Other | | 0.1109 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 53766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53766 -380.62155 -380.62155 -76.110033 -19.445316 -102.21808 -106.6667 -380.62155 0 53800 -380.62158 -380.62158 -0.018875863 12.050712 1.8671079 -13.974448 -380.62158 0 53900 -380.62158 -380.62158 0.37164667 -1.894108 3.156096 -0.14704803 -380.62158 0 54000 -380.62158 -380.62158 -0.32247653 -0.31268287 -0.39127636 -0.26347038 -380.62158 0 54100 -380.62158 -380.62158 -0.38775261 -0.74976609 -0.23178754 -0.1817042 -380.62158 0 54200 -380.62158 -380.62158 0.0010719469 0.00086035263 0.0044182386 -0.0020627506 -380.62158 0 54300 -380.62158 -380.62158 -1.3662768e-06 -5.3011066e-06 5.7749032e-06 -4.572627e-06 -380.62158 0 54400 -380.62158 -380.62158 1.694563e-07 1.8324346e-07 1.4236802e-07 1.8275742e-07 -380.62158 0 54500 -380.62158 -380.62158 1.6523419e-08 2.2893323e-08 2.1666794e-08 5.0101387e-09 -380.62158 0 54527 -380.62158 -380.62158 -6.1854638e-09 -5.640571e-09 -1.7620865e-08 4.7050447e-09 -380.62158 0 Loop time of 1.26702 on 1 procs for 761 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.621552639 -380.621584018 -380.621584018 Force two-norm initial, final = 0.131186 1.7465e-11 Force max component initial, final = 0.0931064 1.53805e-11 Final line search alpha, max atom move = 1 1.53805e-11 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1508 | 1.1508 | 1.1508 | 0.0 | 90.83 Neigh | 0.0040019 | 0.0040019 | 0.0040019 | 0.0 | 0.32 Comm | 0.027727 | 0.027727 | 0.027727 | 0.0 | 2.19 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 0.06 Other | | 0.08351 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 54527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54527 -380.63174 -380.63174 -74.338598 -17.085479 -104.02602 -101.90429 -380.63174 0 54600 -380.63177 -380.63177 0.33371869 -0.67175123 0.73003723 0.94287006 -380.63177 0 54700 -380.63177 -380.63177 0.3382096 0.16184329 0.71613391 0.13665159 -380.63177 0 54800 -380.63177 -380.63177 0.20483547 0.27218546 0.32382308 0.01849788 -380.63177 0 54900 -380.63177 -380.63177 -0.013843264 0.0099141745 -0.017075166 -0.034368802 -380.63177 0 55000 -380.63177 -380.63177 -0.0042789573 -0.0021037281 -0.012801884 0.0020687404 -380.63177 0 55100 -380.63177 -380.63177 -0.000276871 -0.00050313635 -0.00056258293 0.00023510626 -380.63177 0 55200 -380.63177 -380.63177 -2.5021539e-05 -6.3986127e-06 -8.3794016e-05 1.512801e-05 -380.63177 0 55300 -380.63177 -380.63177 6.9334626e-07 1.1146231e-06 1.5519234e-06 -5.8650768e-07 -380.63177 0 55362 -380.63177 -380.63177 -9.680107e-10 -2.6983364e-09 2.5618601e-10 -4.6188171e-10 -380.63177 0 Loop time of 1.38648 on 1 procs for 835 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.631744597 -380.631772134 -380.631772134 Force two-norm initial, final = 0.128963 3.96983e-12 Force max component initial, final = 0.0907968 2.35503e-12 Final line search alpha, max atom move = 1 2.35503e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2508 | 1.2508 | 1.2508 | 0.0 | 90.22 Neigh | 0.014214 | 0.014214 | 0.014214 | 0.0 | 1.03 Comm | 0.030657 | 0.030657 | 0.030657 | 0.0 | 2.21 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 0.06 Other | | 0.08976 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 55362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55362 -380.64171 -380.64171 -71.688745 -13.76855 -105.23544 -96.06225 -380.64171 0 55400 -380.64173 -380.64173 -3.2144088 -2.7788611 -4.5347709 -2.3295943 -380.64173 0 55500 -380.64173 -380.64173 -0.026084676 -0.10607984 -0.042206169 0.070031977 -380.64173 0 55600 -380.64173 -380.64173 -0.014467355 -0.047762574 -0.022982364 0.027342875 -380.64173 0 55700 -380.64173 -380.64173 -0.00098849453 0.00012387479 0.0054917581 -0.0085811164 -380.64173 0 55800 -380.64173 -380.64173 0.002315964 0.001486804 -0.0014574792 0.0069185673 -380.64173 0 55900 -380.64173 -380.64173 2.9393458e-06 4.3451395e-06 -2.7429233e-06 7.2158212e-06 -380.64173 0 56000 -380.64173 -380.64173 1.2477513e-06 1.0260053e-06 2.1196674e-06 5.975812e-07 -380.64173 0 56100 -380.64173 -380.64173 -7.4171938e-09 -5.4328252e-07 -3.6489406e-07 8.85925e-07 -380.64173 0 56148 -380.64173 -380.64173 -1.2031015e-07 -2.0057426e-07 -2.6824448e-07 1.0788829e-07 -380.64173 0 Loop time of 1.26665 on 1 procs for 786 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.641707199 -380.641730888 -380.641730888 Force two-norm initial, final = 0.125785 3.11978e-10 Force max component initial, final = 0.091848 2.34119e-10 Final line search alpha, max atom move = 1 2.34119e-10 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1563 | 1.1563 | 1.1563 | 0.0 | 91.29 Neigh | 0.001256 | 0.001256 | 0.001256 | 0.0 | 0.10 Comm | 0.027302 | 0.027302 | 0.027302 | 0.0 | 2.16 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00074053 | 0.00074053 | 0.00074053 | 0.0 | 0.06 Other | | 0.08087 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 56148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56148 -380.65138 -380.65138 -68.917498 -9.6848551 -106.361 -90.706642 -380.65138 0 56200 -380.6514 -380.6514 0.83398879 2.3303551 -0.056606076 0.22821736 -380.6514 0 56300 -380.6514 -380.6514 0.25578295 -0.57422136 0.43995286 0.90161734 -380.6514 0 56400 -380.6514 -380.6514 0.24381136 0.10909543 0.10286751 0.51947115 -380.6514 0 56500 -380.6514 -380.6514 -0.009006696 -0.027328649 0.0052413375 -0.004932776 -380.6514 0 56600 -380.6514 -380.6514 -0.00011348787 0.0001717402 0.00020502224 -0.00071722605 -380.6514 0 56700 -380.6514 -380.6514 -1.0819186e-05 0.00013121725 -2.2929675e-05 -0.00014074513 -380.6514 0 56800 -380.6514 -380.6514 -2.0552063e-07 -2.0549399e-07 -2.1779607e-07 -1.9327183e-07 -380.6514 0 56900 -380.6514 -380.6514 -1.1454364e-08 -3.8437786e-08 -2.7324229e-09 6.8071172e-09 -380.6514 0 56952 -380.6514 -380.6514 -2.6852319e-09 -3.3610798e-09 -3.7770918e-09 -9.1752418e-10 -380.6514 0 Loop time of 1.31563 on 1 procs for 804 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 = -380.651376949 -380.65139767 -380.65139767 Force two-norm initial, final = 0.123021 6.84522e-12 Force max component initial, final = 0.092826 3.29644e-12 Final line search alpha, max atom move = 1 3.29644e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1984 | 1.1984 | 1.1984 | 0.0 | 91.09 Neigh | 0.0025158 | 0.0025158 | 0.0025158 | 0.0 | 0.19 Comm | 0.028258 | 0.028258 | 0.028258 | 0.0 | 2.15 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.06 Other | | 0.08557 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 56952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56952 -380.66069 -380.66069 -65.785307 -5.0446627 -107.15786 -85.1534 -380.66069 0 57000 -380.66071 -380.66071 -10.00229 -9.223421 -11.945756 -8.8376931 -380.66071 0 57100 -380.66071 -380.66071 -0.067172782 -0.5703224 -0.10061583 0.46941989 -380.66071 0 57200 -380.66071 -380.66071 -0.023533952 0.0054656876 -0.085051175 0.0089836325 -380.66071 0 57300 -380.66071 -380.66071 0.0028936942 0.026768197 -0.013366854 -0.0047202595 -380.66071 0 57400 -380.66071 -380.66071 -4.4936312e-07 1.0668367e-06 1.703428e-06 -4.1183541e-06 -380.66071 0 57500 -380.66071 -380.66071 -1.788089e-08 -3.6770611e-08 -7.4583957e-10 -1.6126219e-08 -380.66071 0 57600 -380.66071 -380.66071 1.3876503e-10 8.0309245e-10 -1.2792512e-10 -2.5887223e-10 -380.66071 0 Loop time of 1.1533 on 1 procs for 648 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 = -380.660694864 -380.660712717 -380.660712717 Force two-norm initial, final = 0.120153 1.62615e-12 Force max component initial, final = 0.0935173 7.00816e-13 Final line search alpha, max atom move = 1 7.00816e-13 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0515 | 1.0515 | 1.0515 | 0.0 | 91.17 Neigh | 0.0029962 | 0.0029962 | 0.0029962 | 0.0 | 0.26 Comm | 0.024181 | 0.024181 | 0.024181 | 0.0 | 2.10 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.06 Other | | 0.07382 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 57600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57600 -380.6696 -380.6696 -62.256026 0.1376653 -107.51948 -79.38626 -380.6696 0 57700 -380.66962 -380.66962 0.019020911 0.13623665 0.94911643 -1.0282903 -380.66962 0 57800 -380.66962 -380.66962 0.18850174 0.044149042 0.39492513 0.12643104 -380.66962 0 57900 -380.66962 -380.66962 0.008245449 0.0064635581 0.010405577 0.0078672117 -380.66962 0 58000 -380.66962 -380.66962 -8.1202749e-05 6.6988781e-05 -0.0001205335 -0.00019006353 -380.66962 0 58100 -380.66962 -380.66962 -4.9738407e-05 -4.2526049e-05 -7.0654811e-05 -3.6034361e-05 -380.66962 0 58200 -380.66962 -380.66962 -3.0880685e-06 7.2634448e-07 -1.9035689e-05 9.0451389e-06 -380.66962 0 58292 -380.66962 -380.66962 1.9568168e-06 1.6966075e-06 2.7114318e-06 1.4624112e-06 -380.66962 0 Loop time of 1.22295 on 1 procs for 692 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.669604666 -380.669620089 -380.669620089 Force two-norm initial, final = 0.117158 3.07553e-09 Force max component initial, final = 0.093829 2.36621e-09 Final line search alpha, max atom move = 1 2.36621e-09 Iterations, force evaluations = 692 1383 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1018 | 1.1018 | 1.1018 | 0.0 | 90.09 Neigh | 0.011492 | 0.011492 | 0.011492 | 0.0 | 0.94 Comm | 0.026976 | 0.026976 | 0.026976 | 0.0 | 2.21 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.0007515 | 0.0007515 | 0.0007515 | 0.0 | 0.06 Other | | 0.0818 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 58292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58292 -380.67805 -380.67805 -58.502687 5.683244 -107.61789 -73.573411 -380.67805 0 58300 -380.67806 -380.67806 0.31659983 -8.6674098 4.8642323 4.752977 -380.67806 0 58400 -380.67807 -380.67807 0.2091428 0.36029327 -0.66453 0.93166514 -380.67807 0 58500 -380.67807 -380.67807 0.005756922 -0.023378766 0.014735576 0.025913956 -380.67807 0 58600 -380.67807 -380.67807 -0.0024974003 -0.0018918817 -0.0039501665 -0.0016501526 -380.67807 0 58700 -380.67807 -380.67807 -2.1503278e-07 -1.8356929e-07 -2.2428976e-07 -2.3723929e-07 -380.67807 0 58800 -380.67807 -380.67807 -1.0909398e-08 -1.5369757e-08 -1.1714039e-08 -5.6443976e-09 -380.67807 0 58854 -380.67807 -380.67807 6.3330334e-10 6.5851141e-09 2.1545077e-09 -6.8397118e-09 -380.67807 0 Loop time of 0.966296 on 1 procs for 562 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.678054234 -380.678067758 -380.678067758 Force two-norm initial, final = 0.114307 8.69651e-12 Force max component initial, final = 0.0939112 5.96846e-12 Final line search alpha, max atom move = 1 5.96846e-12 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87572 | 0.87572 | 0.87572 | 0.0 | 90.63 Neigh | 0.0050073 | 0.0050073 | 0.0050073 | 0.0 | 0.52 Comm | 0.021142 | 0.021142 | 0.021142 | 0.0 | 2.19 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.06 Other | | 0.06375 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 58854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58854 -380.686 -380.686 -54.370497 11.626156 -107.27742 -67.460223 -380.686 0 58900 -380.68601 -380.68601 -0.093058971 1.4985766 -1.1682461 -0.60950742 -380.68601 0 59000 -380.68601 -380.68601 -0.035254993 -0.30665786 0.10582431 0.095068562 -380.68601 0 59100 -380.68601 -380.68601 0.0094302603 -0.040639292 0.032638462 0.036291611 -380.68601 0 59200 -380.68601 -380.68601 7.7143518e-05 0.0012552264 0.0015851864 -0.0026089823 -380.68601 0 59300 -380.68601 -380.68601 5.5795434e-05 5.1442937e-05 4.4766311e-05 7.1177054e-05 -380.68601 0 59377 -380.68601 -380.68601 6.525956e-08 -1.5661656e-07 1.3577394e-07 2.1662129e-07 -380.68601 0 Loop time of 0.907173 on 1 procs for 523 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.685996297 -380.686007909 -380.686007909 Force two-norm initial, final = 0.111404 2.65882e-10 Force max component initial, final = 0.0936107 1.89021e-10 Final line search alpha, max atom move = 1 1.89021e-10 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82161 | 0.82161 | 0.82161 | 0.0 | 90.57 Neigh | 0.0046251 | 0.0046251 | 0.0046251 | 0.0 | 0.51 Comm | 0.020041 | 0.020041 | 0.020041 | 0.0 | 2.21 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.06 Other | | 0.06027 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 59377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59377 -380.69339 -380.69339 -50.317406 17.776059 -106.82802 -61.900258 -380.69339 0 59400 -380.6934 -380.6934 0.89964899 0.80796781 2.0836371 -0.19265791 -380.6934 0 59500 -380.6934 -380.6934 -0.52620752 -1.7426198 -0.87020734 1.0342046 -380.6934 0 59600 -380.6934 -380.6934 0.0041815263 -0.010244441 0.5668077 -0.54401869 -380.6934 0 59700 -380.6934 -380.6934 0.037499857 -0.052999086 -0.0032948001 0.16879346 -380.6934 0 59800 -380.6934 -380.6934 -0.00068277994 -0.00073533634 -0.0010888851 -0.00022411839 -380.6934 0 59900 -380.6934 -380.6934 -0.00048919591 -0.00033622686 -0.00058532827 -0.00054603261 -380.6934 0 60000 -380.6934 -380.6934 -0.00011337124 -0.00052170307 0.00015222893 2.9360431e-05 -380.6934 0 60100 -380.6934 -380.6934 1.7917809e-06 1.7515998e-06 1.8054812e-06 1.8182617e-06 -380.6934 0 60200 -380.6934 -380.6934 -9.9839914e-08 -1.4719965e-07 -8.511692e-08 -6.7203171e-08 -380.6934 0 60220 -380.6934 -380.6934 2.0105484e-10 8.5519184e-10 1.9408528e-09 -2.1928801e-09 -380.6934 0 Loop time of 1.45064 on 1 procs for 843 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.693386834 -380.693397133 -380.693397133 Force two-norm initial, final = 0.109142 4.64655e-12 Force max component initial, final = 0.0932153 1.91341e-12 Final line search alpha, max atom move = 1 1.91341e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3155 | 1.3155 | 1.3155 | 0.0 | 90.68 Neigh | 0.002496 | 0.002496 | 0.002496 | 0.0 | 0.17 Comm | 0.030644 | 0.030644 | 0.030644 | 0.0 | 2.11 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 0.06 Other | | 0.101 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 60220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60220 -380.70019 -380.70019 -46.02179 24.179381 -106.06519 -56.179561 -380.70019 0 60300 -380.7002 -380.7002 -0.069037271 -0.13222098 -0.82846635 0.75357551 -380.7002 0 60400 -380.7002 -380.7002 -0.020560197 0.13012981 -0.12275964 -0.069050752 -380.7002 0 60500 -380.7002 -380.7002 7.2241085e-05 -0.0012191585 0.0014313663 4.5154695e-06 -380.7002 0 60600 -380.7002 -380.7002 -4.5922917e-06 2.2609317e-05 2.2209567e-05 -5.859576e-05 -380.7002 0 60683 -380.7002 -380.7002 1.2307067e-07 1.2082136e-07 1.7109059e-07 7.7300074e-08 -380.7002 0 Loop time of 0.777866 on 1 procs for 463 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.700187069 -380.700196255 -380.700196255 Force two-norm initial, final = 0.107073 1.95372e-10 Force max component initial, final = 0.0925468 1.49289e-10 Final line search alpha, max atom move = 1 1.49289e-10 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.707 | 0.707 | 0.707 | 0.0 | 90.89 Neigh | 0.0025039 | 0.0025039 | 0.0025039 | 0.0 | 0.32 Comm | 0.016933 | 0.016933 | 0.016933 | 0.0 | 2.18 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.07 Other | | 0.05082 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 60683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60683 -380.70636 -380.70636 -41.544868 30.731512 -104.95599 -50.410128 -380.70636 0 60700 -380.70637 -380.70637 0.70177591 8.2802518 3.3972958 -9.5722199 -380.70637 0 60800 -380.70637 -380.70637 -0.04137893 -0.24052389 0.019956527 0.096430575 -380.70637 0 60900 -380.70637 -380.70637 -0.011131076 -0.010671891 -0.0067801459 -0.015941191 -380.70637 0 61000 -380.70637 -380.70637 -3.8322025e-05 0.00037542431 -0.0001764229 -0.00031396748 -380.70637 0 61100 -380.70637 -380.70637 2.8282363e-08 3.6369574e-08 -3.6723332e-10 4.8844748e-08 -380.70637 0 61200 -380.70637 -380.70637 -3.4112684e-08 -3.6873535e-08 -2.799617e-08 -3.7468346e-08 -380.70637 0 61254 -380.70637 -380.70637 -6.357225e-10 -6.8678364e-10 -5.5154586e-10 -6.68838e-10 -380.70637 0 Loop time of 1.02706 on 1 procs for 571 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.70636215 -380.706370307 -380.706370307 Force two-norm initial, final = 0.105265 2.27005e-12 Force max component initial, final = 0.0915763 5.99191e-13 Final line search alpha, max atom move = 1 5.99191e-13 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93195 | 0.93195 | 0.93195 | 0.0 | 90.74 Neigh | 0.0015969 | 0.0015969 | 0.0015969 | 0.0 | 0.16 Comm | 0.022217 | 0.022217 | 0.022217 | 0.0 | 2.16 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 0.06 Other | | 0.07058 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 61254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61254 -380.71188 -380.71188 -36.859083 37.627108 -103.68805 -44.516306 -380.71188 0 61300 -380.71189 -380.71189 0.4128033 0.72786689 -0.065094964 0.57563797 -380.71189 0 61400 -380.71189 -380.71189 0.0073528025 0.013896339 0.091906732 -0.083744663 -380.71189 0 61500 -380.71189 -380.71189 2.300305e-05 -0.00161564 0.000628492 0.0010561572 -380.71189 0 61600 -380.71189 -380.71189 1.6099109e-06 -7.8749454e-05 -1.5463771e-05 9.9042957e-05 -380.71189 0 61700 -380.71189 -380.71189 -2.215841e-08 -7.7087432e-09 -5.7721432e-08 -1.0450552e-09 -380.71189 0 61771 -380.71189 -380.71189 3.8213207e-09 3.4938374e-09 -2.2557948e-09 1.0225919e-08 -380.71189 0 Loop time of 0.89674 on 1 procs for 517 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.711880646 -380.711888066 -380.711888066 Force two-norm initial, final = 0.103937 1.05597e-11 Force max component initial, final = 0.0904676 8.92196e-12 Final line search alpha, max atom move = 1 8.92196e-12 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81492 | 0.81492 | 0.81492 | 0.0 | 90.88 Neigh | 0.001291 | 0.001291 | 0.001291 | 0.0 | 0.14 Comm | 0.019457 | 0.019457 | 0.019457 | 0.0 | 2.17 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.06 Other | | 0.06039 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 61771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61771 -380.71672 -380.71672 -32.045545 44.575209 -102.14663 -38.565219 -380.71672 0 61800 -380.71672 -380.71672 -0.56428123 -0.32435909 -0.59468167 -0.77380294 -380.71672 0 61900 -380.71672 -380.71672 0.15421299 0.20076186 0.10840074 0.15347638 -380.71672 0 62000 -380.71672 -380.71672 0.00061962604 0.0029677021 -0.0011980205 8.9196496e-05 -380.71672 0 62100 -380.71672 -380.71672 9.4350214e-05 -0.00024143631 0.00034451324 0.00017997371 -380.71672 0 62200 -380.71672 -380.71672 4.2132181e-07 5.3373285e-07 3.2730666e-07 4.0292591e-07 -380.71672 0 62300 -380.71672 -380.71672 8.1304762e-09 -6.6638596e-09 2.8707263e-10 3.0768216e-08 -380.71672 0 62317 -380.71672 -380.71672 -2.6334053e-10 1.2973736e-09 -2.9330579e-09 8.4566274e-10 -380.71672 0 Loop time of 0.978144 on 1 procs for 546 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 = -380.716715295 -380.716722112 -380.716722112 Force two-norm initial, final = 0.103014 3.80575e-12 Force max component initial, final = 0.0891206 2.55914e-12 Final line search alpha, max atom move = 1 2.55914e-12 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88468 | 0.88468 | 0.88468 | 0.0 | 90.45 Neigh | 0.0012469 | 0.0012469 | 0.0012469 | 0.0 | 0.13 Comm | 0.028561 | 0.028561 | 0.028561 | 0.0 | 2.92 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.0005517 | 0.0005517 | 0.0005517 | 0.0 | 0.06 Other | | 0.06299 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 62317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62317 -380.72084 -380.72084 -27.141165 51.415583 -100.26315 -32.575928 -380.72084 0 62400 -380.72085 -380.72085 -0.013634761 -0.022533705 -0.11441348 0.096042905 -380.72085 0 62500 -380.72085 -380.72085 0.0039160686 0.0039376428 0.0042239304 0.0035866328 -380.72085 0 62600 -380.72085 -380.72085 0.0011755639 -0.00072819904 0.0016287956 0.0026260952 -380.72085 0 62700 -380.72085 -380.72085 -4.0221174e-08 -4.5886006e-08 -6.0200632e-08 -1.4576885e-08 -380.72085 0 62800 -380.72085 -380.72085 -2.6070551e-10 -1.6443845e-08 1.3548557e-08 2.1131719e-09 -380.72085 0 62880 -380.72085 -380.72085 8.0954162e-10 9.5565423e-10 5.6197637e-10 9.1099427e-10 -380.72085 0 Loop time of 1.02161 on 1 procs for 563 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.720842003 -380.720848254 -380.720848254 Force two-norm initial, final = 0.102422 2.92426e-12 Force max component initial, final = 0.0874756 8.33711e-13 Final line search alpha, max atom move = 1 8.33711e-13 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92334 | 0.92334 | 0.92334 | 0.0 | 90.38 Neigh | 0.0018101 | 0.0018101 | 0.0018101 | 0.0 | 0.18 Comm | 0.021536 | 0.021536 | 0.021536 | 0.0 | 2.11 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.06 Other | | 0.07421 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 62880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62880 -380.72424 -380.72424 -22.15321 58.417263 -98.302015 -26.574877 -380.72424 0 62900 -380.72424 -380.72424 0.46014908 1.3008465 -3.3153874 3.3949881 -380.72424 0 63000 -380.72425 -380.72425 0.40415894 0.92108328 -0.051400801 0.34279434 -380.72425 0 63100 -380.72425 -380.72425 0.0087833281 0.0055972666 0.011612945 0.009139773 -380.72425 0 63200 -380.72425 -380.72425 3.6491849e-05 3.2282515e-05 -8.9446059e-05 0.00016663909 -380.72425 0 63300 -380.72425 -380.72425 1.9797211e-08 -5.7841032e-07 4.5269175e-07 1.851102e-07 -380.72425 0 63400 -380.72425 -380.72425 3.8920993e-09 4.6045621e-09 4.7717262e-09 2.3000095e-09 -380.72425 0 63440 -380.72425 -380.72425 -3.0749515e-09 -1.5017172e-08 7.7520585e-09 -1.9597408e-09 -380.72425 0 Loop time of 0.975194 on 1 procs for 560 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 = -380.72423928 -380.724245231 -380.724245231 Force two-norm initial, final = 0.102491 1.54759e-11 Force max component initial, final = 0.0857631 1.31007e-11 Final line search alpha, max atom move = 1 1.31007e-11 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88631 | 0.88631 | 0.88631 | 0.0 | 90.89 Neigh | 0.0012779 | 0.0012779 | 0.0012779 | 0.0 | 0.13 Comm | 0.021209 | 0.021209 | 0.021209 | 0.0 | 2.17 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.06 Other | | 0.0657 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 63440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63440 -380.72689 -380.72689 -17.335688 65.143375 -96.226251 -20.924188 -380.72689 0 63500 -380.72689 -380.72689 0.017100359 -0.015680979 0.19785794 -0.13087589 -380.72689 0 63600 -380.72689 -380.72689 0.0003986894 0.025211246 -0.007864142 -0.016151036 -380.72689 0 63700 -380.72689 -380.72689 3.5261262e-05 0.00012686586 8.0494248e-05 -0.00010157632 -380.72689 0 63800 -380.72689 -380.72689 5.050721e-06 -2.8920786e-05 3.9438534e-05 4.6344151e-06 -380.72689 0 63883 -380.72689 -380.72689 -5.2186838e-08 -2.9262724e-08 -7.5957569e-08 -5.1340222e-08 -380.72689 0 Loop time of 0.745793 on 1 procs for 443 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.726889003 -380.726894762 -380.726894762 Force two-norm initial, final = 0.103062 8.6863e-11 Force max component initial, final = 0.083951 6.62715e-11 Final line search alpha, max atom move = 1 6.62715e-11 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68014 | 0.68014 | 0.68014 | 0.0 | 91.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016006 | 0.016006 | 0.016006 | 0.0 | 2.15 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.06 Other | | 0.04909 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63883 -380.72878 -380.72878 -12.019079 72.098239 -93.808915 -14.34656 -380.72878 0 63900 -380.72878 -380.72878 -0.35586149 -0.42836264 -3.8000276 3.1608058 -380.72878 0 64000 -380.72878 -380.72878 -0.11525562 -0.36842065 -0.11481805 0.13747184 -380.72878 0 64100 -380.72878 -380.72878 -0.019415498 -0.11241703 0.015639412 0.038531121 -380.72878 0 64200 -380.72878 -380.72878 0.0004283684 0.044328265 0.00077672793 -0.043819888 -380.72878 0 64300 -380.72878 -380.72878 -0.0001980823 -0.0004382349 -0.00010399361 -5.2018404e-05 -380.72878 0 64400 -380.72878 -380.72878 -4.5142625e-07 3.3298455e-08 -1.4988128e-06 1.1123558e-07 -380.72878 0 64500 -380.72878 -380.72878 1.1213949e-08 1.480501e-07 -4.1893892e-07 3.0453067e-07 -380.72878 0 64600 -380.72878 -380.72878 1.1999073e-09 8.7633446e-10 2.9966224e-09 -2.7323478e-10 -380.72878 0 64621 -380.72878 -380.72878 -1.8676204e-09 -1.4395789e-08 2.0173023e-09 6.7756258e-09 -380.72878 0 Loop time of 1.33414 on 1 procs for 738 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.728775396 -380.728781015 -380.728781015 Force two-norm initial, final = 0.104011 1.41553e-11 Force max component initial, final = 0.0818411 1.25584e-11 Final line search alpha, max atom move = 1 1.25584e-11 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2127 | 1.2127 | 1.2127 | 0.0 | 90.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029082 | 0.029082 | 0.029082 | 0.0 | 2.18 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.06 Other | | 0.09136 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64621 -380.72988 -380.72988 -7.3451543 78.488798 -91.561344 -8.9629172 -380.72988 0 64700 -380.72989 -380.72989 -0.029687815 0.042557532 0.080088993 -0.21170997 -380.72989 0 64800 -380.72989 -380.72989 -0.0097443223 -0.0060770273 0.0064857688 -0.029641708 -380.72989 0 64900 -380.72989 -380.72989 -0.0025999253 -0.0045318503 -0.0026653119 -0.00060261377 -380.72989 0 65000 -380.72989 -380.72989 5.9986274e-07 7.1424704e-10 -5.682093e-08 1.8556949e-06 -380.72989 0 65100 -380.72989 -380.72989 1.384371e-08 1.0597715e-07 4.8351122e-08 -1.1279714e-07 -380.72989 0 65159 -380.72989 -380.72989 6.0707638e-10 -1.9368451e-09 1.5359746e-09 2.2220996e-09 -380.72989 0 Loop time of 0.885956 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 = -380.72988478 -380.729890433 -380.729890433 Force two-norm initial, final = 0.105531 3.55562e-12 Force max component initial, final = 0.0798797 1.93859e-12 Final line search alpha, max atom move = 1 1.93859e-12 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8083 | 0.8083 | 0.8083 | 0.0 | 91.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019053 | 0.019053 | 0.019053 | 0.0 | 2.15 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.06 Other | | 0.05797 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65159 -380.73021 -380.73021 -2.2720757 84.835631 -88.96622 -2.6856384 -380.73021 0 65200 -380.73021 -380.73021 0.17802238 0.18891341 0.25751388 0.087639857 -380.73021 0 65300 -380.73021 -380.73021 -0.13456685 -0.073812911 -0.18592526 -0.14396237 -380.73021 0 65400 -380.73021 -380.73021 0.00016271719 0.00032286348 -0.00041056678 0.00057585487 -380.73021 0 65500 -380.73021 -380.73021 0.00036672228 9.6181354e-05 0.0004581077 0.00054587777 -380.73021 0 65600 -380.73021 -380.73021 1.720175e-08 4.9861016e-08 2.2688672e-08 -2.0944437e-08 -380.73021 0 65700 -380.73021 -380.73021 -3.9292692e-09 -4.4268175e-09 -2.840728e-09 -4.5202623e-09 -380.73021 0 65709 -380.73021 -380.73021 2.3637547e-10 1.7759037e-09 -8.7424176e-10 -1.9253557e-10 -380.73021 0 Loop time of 0.99879 on 1 procs for 550 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 = -380.730205602 -380.73021134 -380.73021134 Force two-norm initial, final = 0.107296 2.84216e-12 Force max component initial, final = 0.0776153 1.54922e-12 Final line search alpha, max atom move = 1 1.54922e-12 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91242 | 0.91242 | 0.91242 | 0.0 | 91.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020905 | 0.020905 | 0.020905 | 0.0 | 2.09 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.06 Other | | 0.06469 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65709 -380.72985 -380.72985 2.530812 -75.498644 80.477561 2.6135187 -380.72985 0 65800 -380.72985 -380.72985 -1.3635041 -0.50252 -1.8639779 -1.7240144 -380.72985 0 65900 -380.72985 -380.72985 -0.006009496 -0.022283753 0.052054045 -0.04779878 -380.72985 0 66000 -380.72985 -380.72985 -0.065542149 -0.051938342 -0.099852825 -0.044835279 -380.72985 0 66100 -380.72985 -380.72985 0.062955877 0.048732907 0.078855865 0.061278859 -380.72985 0 66200 -380.72985 -380.72985 0.0069795204 -0.031519683 0.034613648 0.017844596 -380.72985 0 66300 -380.72985 -380.72985 0.0077154912 0.0044755961 0.01137249 0.0072983877 -380.72985 0 66400 -380.72985 -380.72985 0.00040938935 0.001089339 0.0010802334 -0.00094140436 -380.72985 0 66500 -380.72985 -380.72985 -1.6307866e-06 -1.5294607e-06 -1.5818514e-06 -1.7810475e-06 -380.72985 0 66600 -380.72985 -380.72985 -1.7284524e-08 -1.3885814e-08 -2.5316993e-08 -1.2650765e-08 -380.72985 0 66604 -380.72985 -380.72985 -8.64245e-09 -9.5292133e-09 -4.4128308e-09 -1.1985306e-08 -380.72985 0 Loop time of 1.5536 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 = -380.72984584 -380.729850561 -380.729850561 Force two-norm initial, final = 0.0963181 1.40652e-11 Force max component initial, final = 0.0702096 1.04561e-11 Final line search alpha, max atom move = 1 1.04561e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4148 | 1.4148 | 1.4148 | 0.0 | 91.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033344 | 0.033344 | 0.033344 | 0.0 | 2.15 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.02 Modify | 0.0009203 | 0.0009203 | 0.0009203 | 0.0 | 0.06 Other | | 0.1043 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66604 -380.72876 -380.72876 7.5730438 -68.658909 83.17836 8.1996806 -380.72876 0 66700 -380.72876 -380.72876 0.050135536 0.099576861 0.049738873 0.0010908725 -380.72876 0 66800 -380.72876 -380.72876 0.011574115 0.016792981 0.027907167 -0.0099778042 -380.72876 0 66900 -380.72876 -380.72876 0.015394933 0.01768529 0.02017637 0.0083231375 -380.72876 0 67000 -380.72876 -380.72876 -0.00023518391 -0.0064966876 0.0046940079 0.001097128 -380.72876 0 67100 -380.72876 -380.72876 -1.8778571e-06 -1.8051285e-05 1.1532956e-06 1.1264418e-05 -380.72876 0 67200 -380.72876 -380.72876 -2.2491265e-07 -2.9635787e-07 -1.9612235e-07 -1.8225773e-07 -380.72876 0 67281 -380.72876 -380.72876 8.7807583e-10 5.0151744e-10 -4.851501e-10 2.6178601e-09 -380.72876 0 Loop time of 1.17359 on 1 procs for 677 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.728759268 -380.728763875 -380.728763875 Force two-norm initial, final = 0.0943933 3.49436e-12 Force max component initial, final = 0.0725659 2.28386e-12 Final line search alpha, max atom move = 1 2.28386e-12 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0688 | 1.0688 | 1.0688 | 0.0 | 91.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025164 | 0.025164 | 0.025164 | 0.0 | 2.14 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.06 Other | | 0.07883 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67281 -380.72696 -380.72696 12.681785 -61.466422 85.749001 13.762777 -380.72696 0 67300 -380.72696 -380.72696 0.1386571 -0.25166571 0.22207996 0.44555707 -380.72696 0 67400 -380.72696 -380.72696 0.23087804 0.17634738 -0.065983844 0.58227058 -380.72696 0 67500 -380.72696 -380.72696 -0.009714325 -0.025656808 -0.023931475 0.020445308 -380.72696 0 67600 -380.72696 -380.72696 -0.00080903386 0.00033645401 -0.0011408617 -0.0016226939 -380.72696 0 67622 -380.72696 -380.72696 0.0012099498 0.0012134896 0.0036115686 -0.001195209 -380.72696 0 Loop time of 0.585687 on 1 procs for 341 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.726956088 -380.726960685 -380.726960685 Force two-norm initial, final = 0.092859 3.50422e-06 Force max component initial, final = 0.0748089 3.15064e-06 Final line search alpha, max atom move = 1 3.15064e-06 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53354 | 0.53354 | 0.53354 | 0.0 | 91.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012603 | 0.012603 | 0.012603 | 0.0 | 2.15 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00033045 | 0.00033045 | 0.00033045 | 0.0 | 0.06 Other | | 0.03912 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67622 -380.72445 -380.72445 17.67952 -54.427885 88.338556 19.12789 -380.72445 0 67700 -380.72445 -380.72445 -0.00057303271 -0.1858738 -0.037435246 0.22158995 -380.72445 0 67800 -380.72445 -380.72445 0.11936097 0.17129385 0.16209177 0.024697281 -380.72445 0 67900 -380.72445 -380.72445 -0.00088432137 -0.0017540131 -0.0061805468 0.0052815958 -380.72445 0 68000 -380.72445 -380.72445 0.00040412815 0.00043664278 0.00043823818 0.00033750349 -380.72445 0 68100 -380.72445 -380.72445 -1.2085419e-08 -1.6178741e-08 -1.2633551e-09 -1.8814161e-08 -380.72445 0 68180 -380.72445 -380.72445 -4.8761907e-10 -1.3245012e-08 4.8221139e-09 6.9600407e-09 -380.72445 0 Loop time of 0.947122 on 1 procs for 558 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.724447034 -380.72445172 -380.72445172 Force two-norm initial, final = 0.0920954 2.10663e-11 Force max component initial, final = 0.0770688 1.1556e-11 Final line search alpha, max atom move = 1 1.1556e-11 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86165 | 0.86165 | 0.86165 | 0.0 | 90.98 Neigh | 0.0019031 | 0.0019031 | 0.0019031 | 0.0 | 0.20 Comm | 0.020535 | 0.020535 | 0.020535 | 0.0 | 2.17 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.06 Other | | 0.06237 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 68180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68180 -380.72124 -380.72124 22.733744 -47.009179 90.599925 24.610484 -380.72124 0 68200 -380.72125 -380.72125 -0.96196551 -0.66373698 -2.5922043 0.37004479 -380.72125 0 68300 -380.72125 -380.72125 -0.0023515275 -0.0083443107 -0.0057564981 0.0070462262 -380.72125 0 68400 -380.72125 -380.72125 -6.9876902e-05 -0.00013212443 -0.00014809068 7.0584402e-05 -380.72125 0 68500 -380.72125 -380.72125 5.7988469e-05 -0.00015050755 5.5402189e-05 0.00026907077 -380.72125 0 68600 -380.72125 -380.72125 -1.1515842e-06 -1.1472671e-06 -1.0861902e-06 -1.2212952e-06 -380.72125 0 68700 -380.72125 -380.72125 5.3529936e-08 2.9308734e-08 5.1989862e-08 7.9291211e-08 -380.72125 0 68730 -380.72125 -380.72125 8.6411446e-10 4.2018295e-09 2.3868361e-10 -1.8481697e-09 -380.72125 0 Loop time of 0.878597 on 1 procs for 550 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.721244373 -380.721249293 -380.721249293 Force two-norm initial, final = 0.0916676 6.34499e-12 Force max component initial, final = 0.0790425 3.66605e-12 Final line search alpha, max atom move = 1 3.66605e-12 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80314 | 0.80314 | 0.80314 | 0.0 | 91.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018576 | 0.018576 | 0.018576 | 0.0 | 2.11 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.06 Other | | 0.05621 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68730 -380.71736 -380.71736 27.353106 -39.918328 92.632946 29.344702 -380.71736 0 68800 -380.71737 -380.71737 -0.29027985 0.16895899 -0.20618109 -0.83361745 -380.71737 0 68900 -380.71737 -380.71737 -0.057787952 -0.057026232 -0.057767384 -0.058570239 -380.71737 0 69000 -380.71737 -380.71737 0.0044063325 0.0034576674 0.0034169015 0.0063444286 -380.71737 0 69060 -380.71737 -380.71737 -0.0012615781 -0.014109083 0.0017548169 0.0085695322 -380.71737 0 Loop time of 0.527706 on 1 procs for 330 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.717362642 -380.717367768 -380.717367768 Force two-norm initial, final = 0.0917324 1.48096e-05 Force max component initial, final = 0.0808174 1.23102e-05 Final line search alpha, max atom move = 1 1.23102e-05 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48106 | 0.48106 | 0.48106 | 0.0 | 91.16 Neigh | 0.0012488 | 0.0012488 | 0.0012488 | 0.0 | 0.24 Comm | 0.011365 | 0.011365 | 0.011365 | 0.0 | 2.15 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00029254 | 0.00029254 | 0.00029254 | 0.0 | 0.06 Other | | 0.03368 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 69060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69060 -380.71282 -380.71282 32.225553 -32.735522 94.627913 34.784267 -380.71282 0 69100 -380.71282 -380.71282 -0.97473944 -0.6892703 -1.3363576 -0.89859041 -380.71282 0 69200 -380.71282 -380.71282 0.041131916 -0.066182745 -0.60338391 0.7929624 -380.71282 0 69300 -380.71282 -380.71282 0.04989983 0.034395231 0.060043982 0.055260278 -380.71282 0 69400 -380.71282 -380.71282 0.0010339764 0.001194295 0.0014965114 0.00041112289 -380.71282 0 69500 -380.71282 -380.71282 -1.2134561e-08 -3.9468613e-08 4.9521613e-08 -4.6456682e-08 -380.71282 0 69571 -380.71282 -380.71282 4.7468558e-10 4.2475074e-09 8.0048007e-09 -1.0828251e-08 -380.71282 0 Loop time of 0.816401 on 1 procs for 511 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.712818076 -380.712823697 -380.712823697 Force two-norm initial, final = 0.0925927 1.47774e-11 Force max component initial, final = 0.0825594 9.44739e-12 Final line search alpha, max atom move = 1 9.44739e-12 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74493 | 0.74493 | 0.74493 | 0.0 | 91.24 Neigh | 0.001266 | 0.001266 | 0.001266 | 0.0 | 0.16 Comm | 0.017346 | 0.017346 | 0.017346 | 0.0 | 2.12 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.06 Other | | 0.05228 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 69571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69571 -380.70763 -380.70763 37.164887 -25.674478 96.649635 40.519504 -380.70763 0 69600 -380.70764 -380.70764 -8.8161734 -5.0400393 -7.289865 -14.118616 -380.70764 0 69700 -380.70764 -380.70764 -0.0060721837 0.3841517 -0.14810217 -0.25426607 -380.70764 0 69800 -380.70764 -380.70764 -0.01971146 -0.0073348351 -0.03558051 -0.016219034 -380.70764 0 69900 -380.70764 -380.70764 -8.5193824e-06 -5.8391974e-06 -7.5679741e-06 -1.2150976e-05 -380.70764 0 70000 -380.70764 -380.70764 3.9964292e-08 4.9897724e-08 4.8433606e-08 2.1561546e-08 -380.70764 0 70100 -380.70764 -380.70764 -1.0743001e-09 -5.5428294e-10 -3.1411459e-09 4.7252862e-10 -380.70764 0 70155 -380.70764 -380.70764 1.6444305e-09 1.9852345e-09 2.1367008e-10 2.7343868e-09 -380.70764 0 Loop time of 0.960325 on 1 procs for 584 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.707629784 -380.707636059 -380.707636059 Force two-norm initial, final = 0.0942887 3.23938e-12 Force max component initial, final = 0.0843251 2.38574e-12 Final line search alpha, max atom move = 1 2.38574e-12 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87407 | 0.87407 | 0.87407 | 0.0 | 91.02 Neigh | 0.002564 | 0.002564 | 0.002564 | 0.0 | 0.27 Comm | 0.020838 | 0.020838 | 0.020838 | 0.0 | 2.17 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.01 Modify | 0.00057483 | 0.00057483 | 0.00057483 | 0.0 | 0.06 Other | | 0.06216 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 70155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70155 -380.70182 -380.70182 41.572428 -18.947757 98.158096 45.506945 -380.70182 0 70200 -380.70183 -380.70183 -0.98860462 0.69285537 1.1489585 -4.8076278 -380.70183 0 70300 -380.70183 -380.70183 0.18442794 0.35781051 0.173205 0.022268314 -380.70183 0 70400 -380.70183 -380.70183 0.056412307 0.008847921 0.042112078 0.11827692 -380.70183 0 70500 -380.70183 -380.70183 -0.010381131 0.0096000349 -0.0053921861 -0.035351241 -380.70183 0 70600 -380.70183 -380.70183 -4.0378397e-07 2.9616293e-06 -4.0628182e-06 -1.1016298e-07 -380.70183 0 70619 -380.70183 -380.70183 9.0413689e-08 -9.4112227e-07 1.9042981e-07 1.0219335e-06 -380.70183 0 Loop time of 0.78676 on 1 procs for 464 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.701819539 -380.701826615 -380.701826615 Force two-norm initial, final = 0.0960206 4.63064e-09 Force max component initial, final = 0.0856433 1.22341e-09 Final line search alpha, max atom move = 1 1.22341e-09 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71383 | 0.71383 | 0.71383 | 0.0 | 90.73 Neigh | 0.0037091 | 0.0037091 | 0.0037091 | 0.0 | 0.47 Comm | 0.017313 | 0.017313 | 0.017313 | 0.0 | 2.20 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.06 Other | | 0.05135 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 70619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70619 -380.69541 -380.69541 45.521674 -12.50668 99.188206 49.883496 -380.69541 0 70700 -380.69542 -380.69542 -0.029697929 -0.12381342 0.21973759 -0.18501796 -380.69542 0 70800 -380.69542 -380.69542 -0.018172722 -0.025453525 -0.0055175858 -0.023547054 -380.69542 0 70900 -380.69542 -380.69542 -4.2981032e-05 -8.8586747e-05 -0.00042021616 0.00037985982 -380.69542 0 71000 -380.69542 -380.69542 -1.891356e-06 -6.7712799e-05 5.3960508e-05 8.0782232e-06 -380.69542 0 71100 -380.69542 -380.69542 -5.6368841e-09 -3.9542359e-08 -2.5238048e-08 4.7869755e-08 -380.69542 0 71151 -380.69542 -380.69542 3.0640997e-09 9.6166756e-10 7.3034263e-10 7.500289e-09 -380.69542 0 Loop time of 0.912469 on 1 procs for 532 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.695412608 -380.695420331 -380.695420331 Force two-norm initial, final = 0.097703 8.4082e-12 Force max component initial, final = 0.0865445 6.54434e-12 Final line search alpha, max atom move = 1 6.54434e-12 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82896 | 0.82896 | 0.82896 | 0.0 | 90.85 Neigh | 0.0025012 | 0.0025012 | 0.0025012 | 0.0 | 0.27 Comm | 0.019832 | 0.019832 | 0.019832 | 0.0 | 2.17 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.01 Modify | 0.00052691 | 0.00052691 | 0.00052691 | 0.0 | 0.06 Other | | 0.06055 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 71151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71151 -380.68844 -380.68844 49.917845 -6.1392141 100.39766 55.495094 -380.68844 0 71200 -380.68845 -380.68845 1.5744222 0.74783788 -5.145597 9.1210257 -380.68845 0 71300 -380.68845 -380.68845 0.015954404 0.049813989 -0.097650381 0.095699604 -380.68845 0 71400 -380.68845 -380.68845 -0.0030841722 -0.0027597929 -0.002670965 -0.0038217587 -380.68845 0 71500 -380.68845 -380.68845 0.00075561002 0.00080254895 0.00088907755 0.00057520357 -380.68845 0 71600 -380.68845 -380.68845 -3.4461793e-09 7.1725577e-10 -9.6060125e-09 -1.4497811e-09 -380.68845 0 71668 -380.68845 -380.68845 -2.2624519e-09 -1.5155121e-09 -1.5986995e-09 -3.673144e-09 -380.68845 0 Loop time of 0.885433 on 1 procs for 517 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.688436708 -380.688445588 -380.688445588 Force two-norm initial, final = 0.10051 5.58791e-12 Force max component initial, final = 0.0876024 3.20509e-12 Final line search alpha, max atom move = 1 3.20509e-12 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80357 | 0.80357 | 0.80357 | 0.0 | 90.75 Neigh | 0.004487 | 0.004487 | 0.004487 | 0.0 | 0.51 Comm | 0.019057 | 0.019057 | 0.019057 | 0.0 | 2.15 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.06 Other | | 0.05769 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 71668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71668 -380.68092 -380.68092 53.707088 -0.37597164 101.07035 60.426882 -380.68092 0 71700 -380.68093 -380.68093 2.9661288 1.1247499 1.3944805 6.3791558 -380.68093 0 71800 -380.68093 -380.68093 0.11986424 0.19104436 0.44260153 -0.27405318 -380.68093 0 71900 -380.68093 -380.68093 0.28706922 0.17269195 0.15408902 0.53442668 -380.68093 0 72000 -380.68093 -380.68093 0.0062669898 -0.0026129698 0.0023221093 0.01909183 -380.68093 0 72100 -380.68093 -380.68093 3.856749e-07 -7.2342666e-06 4.7139269e-06 3.6773644e-06 -380.68093 0 72200 -380.68093 -380.68093 7.5586977e-10 -5.4355319e-09 2.1746431e-09 5.5284981e-09 -380.68093 0 72300 -380.68093 -380.68093 -6.4852434e-09 -3.0843581e-09 -6.8385909e-09 -9.5327813e-09 -380.68093 0 72370 -380.68093 -380.68093 1.0102612e-08 7.2576248e-09 9.1203524e-09 1.3929859e-08 -380.68093 0 Loop time of 1.16303 on 1 procs for 702 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 = -380.680924034 -380.680934227 -380.680934227 Force two-norm initial, final = 0.103083 1.75407e-11 Force max component initial, final = 0.0881923 1.21552e-11 Final line search alpha, max atom move = 1 1.21552e-11 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0531 | 1.0531 | 1.0531 | 0.0 | 90.55 Neigh | 0.0081902 | 0.0081902 | 0.0081902 | 0.0 | 0.70 Comm | 0.025172 | 0.025172 | 0.025172 | 0.0 | 2.16 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.01 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.06 Other | | 0.07574 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 72370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72370 -380.67291 -380.67291 57.176846 5.0584054 101.38558 65.086553 -380.67291 0 72400 -380.67292 -380.67292 0.63122008 4.445007 6.6680691 -9.2194158 -380.67292 0 72500 -380.67292 -380.67292 -0.45328268 -0.78122605 0.2351906 -0.81381259 -380.67292 0 72600 -380.67292 -380.67292 0.15097502 0.18838629 0.12542132 0.13911745 -380.67292 0 72700 -380.67292 -380.67292 -0.02683228 -0.02768992 -0.0052487302 -0.047558191 -380.67292 0 72800 -380.67292 -380.67292 -0.00026220405 -0.00048989344 -6.9275259e-05 -0.00022744346 -380.67292 0 72900 -380.67292 -380.67292 -4.1634901e-05 -1.7395961e-05 -6.1228614e-05 -4.6280127e-05 -380.67292 0 73000 -380.67292 -380.67292 -1.0461319e-08 -3.0783818e-08 -1.8507941e-08 1.7907802e-08 -380.67292 0 73100 -380.67292 -380.67292 9.2929407e-09 -1.8058815e-08 2.7798448e-08 1.8139189e-08 -380.67292 0 73161 -380.67292 -380.67292 4.3478078e-09 -3.4896804e-10 5.0449504e-09 8.3474412e-09 -380.67292 0 Loop time of 1.29789 on 1 procs for 791 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.672910451 -380.672921978 -380.672921978 Force two-norm initial, final = 0.105615 8.96213e-12 Force max component initial, final = 0.0884705 7.28426e-12 Final line search alpha, max atom move = 1 7.28426e-12 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1798 | 1.1798 | 1.1798 | 0.0 | 90.90 Neigh | 0.0053139 | 0.0053139 | 0.0053139 | 0.0 | 0.41 Comm | 0.028133 | 0.028133 | 0.028133 | 0.0 | 2.17 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00077534 | 0.00077534 | 0.00077534 | 0.0 | 0.06 Other | | 0.0837 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 73161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73161 -380.66444 -380.66444 60.578516 10.042075 101.51981 70.173662 -380.66444 0 73200 -380.66445 -380.66445 1.0117141 -0.47605324 0.44828301 3.0629127 -380.66445 0 73300 -380.66445 -380.66445 0.27088928 -0.090837836 0.8651634 0.038342271 -380.66445 0 73400 -380.66445 -380.66445 0.76403768 1.1802776 0.39659688 0.71523856 -380.66445 0 73500 -380.66445 -380.66445 0.17535384 -0.011759108 -0.26539281 0.80321344 -380.66445 0 73600 -380.66445 -380.66445 -0.0034505137 -0.12286458 -0.23567281 0.34818585 -380.66445 0 73700 -380.66445 -380.66445 -0.018619753 -0.011815834 -0.030626121 -0.013417305 -380.66445 0 73800 -380.66445 -380.66445 0.00093895425 0.002984307 0.00031518548 -0.00048262969 -380.66445 0 73900 -380.66445 -380.66445 -0.00012330894 -0.00016198447 -7.888744e-05 -0.00012905492 -380.66445 0 74000 -380.66445 -380.66445 3.6414486e-08 2.2517142e-07 -3.5717491e-07 2.4124695e-07 -380.66445 0 74086 -380.66445 -380.66445 2.284595e-09 9.2061452e-09 9.8833255e-09 -1.2235686e-08 -380.66445 0 Loop time of 1.60317 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 = -380.664435292 -380.664448685 -380.664448685 Force two-norm initial, final = 0.108521 1.62393e-11 Force max component initial, final = 0.0885909 1.06777e-11 Final line search alpha, max atom move = 1 1.06777e-11 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4542 | 1.4542 | 1.4542 | 0.0 | 90.70 Neigh | 0.005065 | 0.005065 | 0.005065 | 0.0 | 0.32 Comm | 0.034966 | 0.034966 | 0.034966 | 0.0 | 2.18 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.01 Modify | 0.00092769 | 0.00092769 | 0.00092769 | 0.0 | 0.06 Other | | 0.1079 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 74086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74086 -380.65554 -380.65554 63.683763 14.476857 101.33574 75.238687 -380.65554 0 74100 -380.65555 -380.65555 -7.137753 11.393195 -10.194726 -22.611728 -380.65555 0 74200 -380.65556 -380.65556 -0.15173693 -0.24921836 0.03285466 -0.23884708 -380.65556 0 74300 -380.65556 -380.65556 0.24599653 0.070492649 0.28539793 0.382099 -380.65556 0 74400 -380.65556 -380.65556 0.0043222465 -0.0071948521 0.032520393 -0.012358802 -380.65556 0 74500 -380.65556 -380.65556 -3.562237e-05 -0.00024549581 0.0001563375 -1.7708805e-05 -380.65556 0 74600 -380.65556 -380.65556 8.8231704e-08 -2.2815352e-06 -3.9153568e-07 2.9377659e-06 -380.65556 0 74700 -380.65556 -380.65556 -1.1132616e-08 -2.0602661e-08 -1.2087481e-08 -7.0770616e-10 -380.65556 0 74800 -380.65556 -380.65556 3.5047219e-09 -6.1701188e-10 -7.2179017e-10 1.1852968e-08 -380.65556 0 74804 -380.65556 -380.65556 7.8894085e-09 1.2919856e-08 1.6116069e-08 -5.3677003e-09 -380.65556 0 Loop time of 1.1869 on 1 procs for 718 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.65554236 -380.655557845 -380.655557845 Force two-norm initial, final = 0.111425 1.86858e-11 Force max component initial, final = 0.0884339 1.40642e-11 Final line search alpha, max atom move = 1 1.40642e-11 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0784 | 1.0784 | 1.0784 | 0.0 | 90.86 Neigh | 0.0054212 | 0.0054212 | 0.0054212 | 0.0 | 0.46 Comm | 0.025565 | 0.025565 | 0.025565 | 0.0 | 2.15 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.02 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.06 Other | | 0.07655 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 74804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74804 -380.64628 -380.64628 66.501457 18.34585 100.8414 80.317123 -380.64628 0 74900 -380.6463 -380.6463 0.011008477 -0.44372765 0.96632013 -0.48956705 -380.6463 0 75000 -380.6463 -380.6463 -0.11382789 -0.088887489 -0.017742626 -0.23485356 -380.6463 0 75100 -380.6463 -380.6463 0.06901151 0.082745169 0.082546993 0.04174237 -380.6463 0 75200 -380.6463 -380.6463 0.00018692323 0.015361125 -0.0025036783 -0.012296677 -380.6463 0 75300 -380.6463 -380.6463 -1.9689816e-06 2.0405571e-06 -1.1225365e-06 -6.8249654e-06 -380.6463 0 75400 -380.6463 -380.6463 -1.0455013e-06 -6.9124305e-07 -1.0349249e-06 -1.410336e-06 -380.6463 0 75415 -380.6463 -380.6463 -2.2057749e-07 -5.3208625e-07 -1.5810966e-08 -1.1383525e-07 -380.6463 0 Loop time of 0.991748 on 1 procs for 611 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.646278915 -380.646296883 -380.646296883 Force two-norm initial, final = 0.114305 5.29548e-10 Force max component initial, final = 0.0880062 4.64391e-10 Final line search alpha, max atom move = 1 4.64391e-10 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90329 | 0.90329 | 0.90329 | 0.0 | 91.08 Neigh | 0.002593 | 0.002593 | 0.002593 | 0.0 | 0.26 Comm | 0.021216 | 0.021216 | 0.021216 | 0.0 | 2.14 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.01 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.06 Other | | 0.06393 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 75415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75415 -380.6367 -380.6367 68.876747 21.590834 99.87741 85.161997 -380.6367 0 75500 -380.63672 -380.63672 -0.41177583 -0.23864723 -0.6815619 -0.31511838 -380.63672 0 75600 -380.63672 -380.63672 0.37003327 0.54735503 0.23220526 0.33053952 -380.63672 0 75700 -380.63672 -380.63672 0.017192822 0.020819778 0.017254453 0.013504236 -380.63672 0 75800 -380.63672 -380.63672 -0.0011305703 -0.0011063735 -0.0013906901 -0.00089464725 -380.63672 0 75900 -380.63672 -380.63672 -1.0205142e-07 -9.8270645e-07 -2.4755599e-07 9.2410817e-07 -380.63672 0 75991 -380.63672 -380.63672 1.3212775e-09 3.1291495e-09 5.8143571e-09 -4.9796741e-09 -380.63672 0 Loop time of 0.969669 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 = -380.636695726 -380.63671658 -380.63671658 Force two-norm initial, final = 0.116869 1.00668e-11 Force max component initial, final = 0.0871688 5.07456e-12 Final line search alpha, max atom move = 1 5.07456e-12 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87596 | 0.87596 | 0.87596 | 0.0 | 90.34 Neigh | 0.0083168 | 0.0083168 | 0.0083168 | 0.0 | 0.86 Comm | 0.02103 | 0.02103 | 0.02103 | 0.0 | 2.17 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.05 Other | | 0.06372 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 75991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75991 -380.62685 -380.62685 70.969545 23.909096 98.761546 90.237993 -380.62685 0 76000 -380.62686 -380.62686 -35.308657 -10.264492 -35.357907 -60.303571 -380.62686 0 76100 -380.62687 -380.62687 -1.2899615 -1.2192023 -1.6078593 -1.0428228 -380.62687 0 76200 -380.62687 -380.62687 -0.080560926 -0.083955491 -0.10768309 -0.050044201 -380.62687 0 76300 -380.62687 -380.62687 -0.0032918418 -0.0040564961 -0.0053436691 -0.00047536013 -380.62687 0 76322 -380.62687 -380.62687 0.00036004591 0.00041995232 0.00065180868 8.3767338e-06 -380.62687 0 Loop time of 0.550172 on 1 procs for 331 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.626846606 -380.626870565 -380.626870565 Force two-norm initial, final = 0.119519 7.83935e-07 Force max component initial, final = 0.0861989 5.68904e-07 Final line search alpha, max atom move = 1 5.68904e-07 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49685 | 0.49685 | 0.49685 | 0.0 | 90.31 Neigh | 0.0056896 | 0.0056896 | 0.0056896 | 0.0 | 1.03 Comm | 0.011908 | 0.011908 | 0.011908 | 0.0 | 2.16 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.06 Other | | 0.03534 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 76322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76322 -380.61679 -380.61679 72.222846 25.072924 97.161957 94.433657 -380.61679 0 76400 -380.61681 -380.61681 0.04486407 -2.4689299 -0.11649119 2.7200133 -380.61681 0 76500 -380.61681 -380.61681 -3.9571886e-05 0.0004942246 0.0010004237 -0.0016133639 -380.61681 0 76600 -380.61681 -380.61681 0.00044757881 0.00061372327 8.2787427e-05 0.00064622575 -380.61681 0 76700 -380.61681 -380.61681 -1.1995308e-07 -6.6818634e-07 9.6675708e-08 2.116514e-07 -380.61681 0 76800 -380.61681 -380.61681 -7.3661576e-08 -8.2678381e-08 -4.1723491e-08 -9.6582857e-08 -380.61681 0 76865 -380.61681 -380.61681 6.338423e-09 5.0504823e-09 2.0291592e-08 -6.3268059e-09 -380.61681 0 Loop time of 0.873154 on 1 procs for 543 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.616786686 -380.616814172 -380.616814172 Force two-norm initial, final = 0.121308 1.95292e-11 Force max component initial, final = 0.0848069 1.77116e-11 Final line search alpha, max atom move = 1 1.77116e-11 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79428 | 0.79428 | 0.79428 | 0.0 | 90.97 Neigh | 0.0037529 | 0.0037529 | 0.0037529 | 0.0 | 0.43 Comm | 0.018753 | 0.018753 | 0.018753 | 0.0 | 2.15 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.06 Other | | 0.05579 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76865 -380.60657 -380.60657 72.775403 25.071661 95.146234 98.108314 -380.60657 0 76900 -380.6066 -380.6066 -5.7114026 -2.6526113 -8.7067597 -5.7748369 -380.6066 0 77000 -380.6066 -380.6066 0.14265017 1.0498465 -0.016256884 -0.60563907 -380.6066 0 77100 -380.6066 -380.6066 -0.2826894 -0.20283799 -0.44261064 -0.20261959 -380.6066 0 77200 -380.6066 -380.6066 -0.03021972 -0.0035427317 -0.27355505 0.18643862 -380.6066 0 77300 -380.6066 -380.6066 0.00067800612 -0.003953094 4.5942096e-05 0.0059411702 -380.6066 0 77400 -380.6066 -380.6066 -0.0059322971 -0.0074008289 -0.0059809765 -0.0044150858 -380.6066 0 77500 -380.6066 -380.6066 0.00020359709 -0.00016457179 0.00045890506 0.00031645801 -380.6066 0 77600 -380.6066 -380.6066 -1.0476575e-06 -6.4136418e-07 -1.4491944e-06 -1.0524139e-06 -380.6066 0 77695 -380.6066 -380.6066 6.4294924e-09 1.1650548e-08 3.2519052e-09 4.3860237e-09 -380.6066 0 Loop time of 1.40093 on 1 procs for 830 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.606572462 -380.60660325 -380.60660325 Force two-norm initial, final = 0.122445 1.73352e-11 Force max component initial, final = 0.0856372 1.01702e-11 Final line search alpha, max atom move = 1 1.01702e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2723 | 1.2723 | 1.2723 | 0.0 | 90.82 Neigh | 0.0056701 | 0.0056701 | 0.0056701 | 0.0 | 0.40 Comm | 0.030348 | 0.030348 | 0.030348 | 0.0 | 2.17 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.01 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.06 Other | | 0.09155 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77695 -380.59626 -380.59626 72.598577 23.478687 92.967997 101.34905 -380.59626 0 77700 -380.59628 -380.59628 -47.294016 -79.719322 -30.938138 -31.224587 -380.59628 0 77800 -380.59629 -380.59629 -0.003745176 3.1665187 -0.60503815 -2.5727161 -380.59629 0 77900 -380.59629 -380.59629 -0.27613566 -0.95483406 0.27447245 -0.14804537 -380.59629 0 78000 -380.59629 -380.59629 0.12042928 -0.16982468 0.071678473 0.45943405 -380.59629 0 78100 -380.59629 -380.59629 -0.060456637 -0.071247415 -0.058600559 -0.051521938 -380.59629 0 78200 -380.59629 -380.59629 -0.0036452378 -0.00094807386 -0.0063112124 -0.0036764271 -380.59629 0 78300 -380.59629 -380.59629 -5.1944031e-05 -5.4076055e-05 -5.4776126e-05 -4.6979913e-05 -380.59629 0 78400 -380.59629 -380.59629 1.0506513e-07 -3.2736792e-08 8.5832333e-08 2.6209984e-07 -380.59629 0 78500 -380.59629 -380.59629 4.9331782e-08 6.4154671e-08 6.8256645e-08 1.5584029e-08 -380.59629 0 78503 -380.59629 -380.59629 -3.0644844e-08 -3.6581029e-08 -1.3221544e-08 -4.213196e-08 -380.59629 0 Loop time of 1.32412 on 1 procs for 808 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.596257407 -380.59629141 -380.59629141 Force two-norm initial, final = 0.123079 5.28646e-11 Force max component initial, final = 0.0884705 3.67788e-11 Final line search alpha, max atom move = 1 3.67788e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1995 | 1.1995 | 1.1995 | 0.0 | 90.59 Neigh | 0.010687 | 0.010687 | 0.010687 | 0.0 | 0.81 Comm | 0.02868 | 0.02868 | 0.02868 | 0.0 | 2.17 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 0.06 Other | | 0.08429 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 78503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78503 -380.58589 -380.58589 71.414242 20.03636 90.530744 103.67562 -380.58589 0 78600 -380.58593 -380.58593 1.9057028 1.9605214 1.7582657 1.9983212 -380.58593 0 78700 -380.58593 -380.58593 -0.1104102 -0.14280324 -0.039276545 -0.14915081 -380.58593 0 78800 -380.58593 -380.58593 -0.020758967 -0.046287929 0.12124769 -0.13723666 -380.58593 0 78900 -380.58593 -380.58593 -0.00084496298 -0.00058268267 -0.0012014807 -0.00075072557 -380.58593 0 79000 -380.58593 -380.58593 -1.2887254e-06 1.5209937e-06 -3.6637527e-06 -1.7234171e-06 -380.58593 0 79100 -380.58593 -380.58593 -1.2171516e-08 -6.5758226e-09 -9.1186885e-10 -2.9026857e-08 -380.58593 0 79140 -380.58593 -380.58593 -2.6912914e-08 -3.1136302e-08 -1.3422642e-08 -3.6179798e-08 -380.58593 0 Loop time of 1.32709 on 1 procs for 637 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 = -380.585891385 -380.585927672 -380.585927672 Force two-norm initial, final = 0.122817 4.41519e-11 Force max component initial, final = 0.0905061 3.15845e-11 Final line search alpha, max atom move = 1 3.15845e-11 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2146 | 1.2146 | 1.2146 | 0.0 | 91.52 Neigh | 0.0075541 | 0.0075541 | 0.0075541 | 0.0 | 0.57 Comm | 0.02302 | 0.02302 | 0.02302 | 0.0 | 1.73 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00062752 | 0.00062752 | 0.00062752 | 0.0 | 0.05 Other | | 0.08114 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 79140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79140 -380.57552 -380.57552 68.820793 14.433763 87.58353 104.44509 -380.57552 0 79200 -380.57555 -380.57555 -0.80704445 -1.3431423 -1.7239514 0.6459603 -380.57555 0 79300 -380.57555 -380.57555 -0.036557017 -0.15502778 0.0056436018 0.039713125 -380.57555 0 79400 -380.57555 -380.57555 -4.488173e-06 0.00013515518 -0.00010760107 -4.1018628e-05 -380.57555 0 79486 -380.57555 -380.57555 -1.0784004e-06 5.9687849e-06 -1.7390052e-06 -7.4649808e-06 -380.57555 0 Loop time of 0.57706 on 1 procs for 346 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.575516668 -380.575554877 -380.575554877 Force two-norm initial, final = 0.121132 1.29389e-08 Force max component initial, final = 0.0911825 6.51714e-09 Final line search alpha, max atom move = 1 6.51714e-09 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51169 | 0.51169 | 0.51169 | 0.0 | 88.67 Neigh | 0.016068 | 0.016068 | 0.016068 | 0.0 | 2.78 Comm | 0.012817 | 0.012817 | 0.012817 | 0.0 | 2.22 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.01 Modify | 0.00033164 | 0.00033164 | 0.00033164 | 0.0 | 0.06 Other | | 0.0361 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 79486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79486 -380.56517 -380.56517 65.248175 6.4731794 84.532813 104.73853 -380.56517 0 79500 -380.5652 -380.5652 1.5964496 -24.40297 -9.902169 39.094488 -380.5652 0 79600 -380.56521 -380.56521 -0.22578186 0.031773889 0.077539924 -0.78665939 -380.56521 0 79700 -380.56521 -380.56521 -0.06988088 0.14820031 -0.059220653 -0.2986223 -380.56521 0 79800 -380.56521 -380.56521 -0.01655401 0.030324999 -0.0087742657 -0.071212764 -380.56521 0 79900 -380.56521 -380.56521 -0.0025452355 -0.0052999011 -0.0021683972 -0.00016740812 -380.56521 0 80000 -380.56521 -380.56521 -3.3648955e-06 -2.3249298e-05 1.5812139e-05 -2.6575273e-06 -380.56521 0 80100 -380.56521 -380.56521 -1.6101865e-09 3.8877775e-09 -1.4869954e-09 -7.2313416e-09 -380.56521 0 80173 -380.56521 -380.56521 1.8559973e-08 2.5372494e-08 1.5660447e-08 1.4646978e-08 -380.56521 0 Loop time of 1.11577 on 1 procs for 687 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.565168588 -380.565207774 -380.565207774 Force two-norm initial, final = 0.119181 2.94845e-11 Force max component initial, final = 0.0914433 2.21533e-11 Final line search alpha, max atom move = 1 2.21533e-11 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0097 | 1.0097 | 1.0097 | 0.0 | 90.49 Neigh | 0.009763 | 0.009763 | 0.009763 | 0.0 | 0.88 Comm | 0.024495 | 0.024495 | 0.024495 | 0.0 | 2.20 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.06 Other | | 0.07106 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 80173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80173 -380.55487 -380.55487 59.944147 -4.2322956 80.971561 103.09317 -380.55487 0 80200 -380.55491 -380.55491 -1.3806466 0.58016107 2.3949302 -7.1170311 -380.55491 0 80300 -380.55491 -380.55491 1.1459864 1.346035 0.75460164 1.3373225 -380.55491 0 80400 -380.55491 -380.55491 0.21374505 0.37160547 0.30894345 -0.039313757 -380.55491 0 80500 -380.55491 -380.55491 0.45894082 0.40028285 0.28698781 0.68955179 -380.55491 0 80600 -380.55491 -380.55491 -0.018422994 -0.0034362802 -0.029900188 -0.021932513 -380.55491 0 80700 -380.55491 -380.55491 8.7225424e-05 -3.8642211e-05 0.0001582696 0.00014204888 -380.55491 0 80800 -380.55491 -380.55491 2.7827966e-06 -3.1539852e-06 1.7873351e-05 -6.3709759e-06 -380.55491 0 80900 -380.55491 -380.55491 2.0185567e-07 1.5695242e-07 1.566334e-07 2.919812e-07 -380.55491 0 80979 -380.55491 -380.55491 6.2641962e-10 -2.1401982e-09 2.6986893e-10 3.7495881e-09 -380.55491 0 Loop time of 1.32305 on 1 procs for 806 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.554872687 -380.554911518 -380.554911518 Force two-norm initial, final = 0.11605 7.2357e-12 Force max component initial, final = 0.0900111 3.27379e-12 Final line search alpha, max atom move = 1 3.27379e-12 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1975 | 1.1975 | 1.1975 | 0.0 | 90.51 Neigh | 0.011341 | 0.011341 | 0.011341 | 0.0 | 0.86 Comm | 0.028647 | 0.028647 | 0.028647 | 0.0 | 2.17 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.06 Other | | 0.08458 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 80979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80979 -380.54464 -380.54464 53.67871 -16.546471 77.2534 100.3292 -380.54464 0 81000 -380.54468 -380.54468 1.9612343 4.2208248 2.5839799 -0.92110169 -380.54468 0 81100 -380.54468 -380.54468 0.17432996 0.17110807 0.16280866 0.18907315 -380.54468 0 81200 -380.54468 -380.54468 0.002735287 0.011135718 0.026130773 -0.029060631 -380.54468 0 81300 -380.54468 -380.54468 -0.0020464946 -0.002480696 -0.0014745447 -0.0021842432 -380.54468 0 81400 -380.54468 -380.54468 6.8010311e-08 2.3533816e-07 -7.0055402e-08 3.8748174e-08 -380.54468 0 81500 -380.54468 -380.54468 8.7812483e-10 -5.2398024e-09 3.8628454e-09 4.0113315e-09 -380.54468 0 81586 -380.54468 -380.54468 2.4673647e-09 7.6554236e-10 3.9498445e-09 2.6867073e-09 -380.54468 0 Loop time of 1.0169 on 1 procs for 607 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 = -380.544643552 -380.544681322 -380.544681322 Force two-norm initial, final = 0.112995 4.39198e-12 Force max component initial, final = 0.0876018 3.44883e-12 Final line search alpha, max atom move = 1 3.44883e-12 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90483 | 0.90483 | 0.90483 | 0.0 | 88.98 Neigh | 0.024136 | 0.024136 | 0.024136 | 0.0 | 2.37 Comm | 0.022735 | 0.022735 | 0.022735 | 0.0 | 2.24 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 0.05 Other | | 0.06452 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 81586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81586 -380.53449 -380.53449 47.389876 -28.570996 73.57238 97.168245 -380.53449 0 81600 -380.53452 -380.53452 3.5122709 0.89182645 3.7198836 5.9251027 -380.53452 0 81700 -380.53453 -380.53453 1.3103486 3.7384767 -1.9504216 2.1429907 -380.53453 0 81800 -380.53453 -380.53453 1.1532171 0.082074544 4.0951679 -0.71759118 -380.53453 0 81900 -380.53453 -380.53453 0.5276575 0.73729626 -0.82725988 1.6729361 -380.53453 0 82000 -380.53453 -380.53453 4.5827962e-05 -0.010866954 -0.0046095439 0.015613981 -380.53453 0 82100 -380.53453 -380.53453 -4.8402851e-06 -0.00016255253 3.8551223e-05 0.00010948045 -380.53453 0 82200 -380.53453 -380.53453 1.0617644e-08 -9.39758e-09 -7.1733219e-08 1.1298373e-07 -380.53453 0 82300 -380.53453 -380.53453 6.9274781e-09 5.0676968e-09 -5.6671459e-09 2.1381883e-08 -380.53453 0 82311 -380.53453 -380.53453 -4.7183536e-09 -5.3516917e-09 1.1787148e-09 -9.9820839e-09 -380.53453 0 Loop time of 1.20539 on 1 procs for 725 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.534493486 -380.534529823 -380.534529823 Force two-norm initial, final = 0.110734 1.08077e-11 Force max component initial, final = 0.0848454 8.71609e-12 Final line search alpha, max atom move = 1 8.71609e-12 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0917 | 1.0917 | 1.0917 | 0.0 | 90.57 Neigh | 0.0085218 | 0.0085218 | 0.0085218 | 0.0 | 0.71 Comm | 0.026249 | 0.026249 | 0.026249 | 0.0 | 2.18 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.06 Other | | 0.07807 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 82311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82311 -380.52443 -380.52443 40.946964 -40.574833 69.879579 93.536145 -380.52443 0 82400 -380.52447 -380.52447 1.072556 1.4439721 0.056024688 1.7176712 -380.52447 0 82500 -380.52447 -380.52447 0.077844156 -0.018840503 0.25373731 -0.0013643355 -380.52447 0 82600 -380.52447 -380.52447 0.20259681 0.37357257 0.020140172 0.21407769 -380.52447 0 82700 -380.52447 -380.52447 0.001519949 0.0061462216 -0.0045895941 0.0030032194 -380.52447 0 82800 -380.52447 -380.52447 7.5412166e-07 -1.2109659e-05 1.0881935e-05 3.4900896e-06 -380.52447 0 82861 -380.52447 -380.52447 -1.8578845e-08 -9.4048247e-09 1.0010445e-07 -1.4643616e-07 -380.52447 0 Loop time of 0.907229 on 1 procs for 550 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 = -380.524434648 -380.524469145 -380.524469145 Force two-norm initial, final = 0.109265 1.67242e-10 Force max component initial, final = 0.0816769 1.27868e-10 Final line search alpha, max atom move = 1 1.27868e-10 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81951 | 0.81951 | 0.81951 | 0.0 | 90.33 Neigh | 0.0091205 | 0.0091205 | 0.0091205 | 0.0 | 1.01 Comm | 0.019769 | 0.019769 | 0.019769 | 0.0 | 2.18 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.05 Other | | 0.05823 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 82861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82861 -380.51448 -380.51448 34.250598 -52.703533 66.101909 89.353418 -380.51448 0 82900 -380.51451 -380.51451 -5.7640167 -15.041611 -1.7414195 -0.50901969 -380.51451 0 83000 -380.51451 -380.51451 0.15374747 0.2467462 -0.039037562 0.25353377 -380.51451 0 83100 -380.51451 -380.51451 0.21553768 0.1551161 0.20927603 0.28222091 -380.51451 0 83200 -380.51451 -380.51451 -0.10320141 -0.11202437 -0.12470899 -0.07287087 -380.51451 0 83300 -380.51451 -380.51451 -0.0015399568 -0.0035989302 -9.0993424e-05 -0.00092994678 -380.51451 0 83400 -380.51451 -380.51451 -0.00019983055 -0.00071917579 0.00027315777 -0.00015347364 -380.51451 0 83500 -380.51451 -380.51451 -8.1823522e-07 -4.5344942e-06 1.8604628e-06 2.1932575e-07 -380.51451 0 83600 -380.51451 -380.51451 4.3654206e-09 1.3924613e-07 9.9643091e-08 -2.2579296e-07 -380.51451 0 83676 -380.51451 -380.51451 -2.3754196e-09 -3.1663145e-09 -3.5133916e-09 -4.4655251e-10 -380.51451 0 Loop time of 1.65307 on 1 procs for 815 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 = -380.514477695 -380.514509863 -380.514509863 Force two-norm initial, final = 0.108621 5.65606e-12 Force max component initial, final = 0.0780271 3.06804e-12 Final line search alpha, max atom move = 1 3.06804e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5031 | 1.5031 | 1.5031 | 0.0 | 90.93 Neigh | 0.013441 | 0.013441 | 0.013441 | 0.0 | 0.81 Comm | 0.030029 | 0.030029 | 0.030029 | 0.0 | 1.82 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.05 Other | | 0.1055 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 83676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83676 -380.50463 -380.50463 28.257928 -62.823385 62.470232 85.126936 -380.50463 0 83700 -380.50466 -380.50466 -10.258454 -4.3414543 -12.828456 -13.60545 -380.50466 0 83800 -380.50466 -380.50466 0.0078500275 0.064725622 -0.0017579449 -0.039417595 -380.50466 0 83900 -380.50466 -380.50466 0.035716418 0.045426798 0.027051176 0.03467128 -380.50466 0 84000 -380.50466 -380.50466 0.0017900441 0.0031204539 0.0020773302 0.00017234806 -380.50466 0 84100 -380.50466 -380.50466 -3.3550882e-07 1.2569838e-06 1.505928e-06 -3.7694382e-06 -380.50466 0 84163 -380.50466 -380.50466 6.7165409e-09 4.0954592e-08 -1.6668779e-08 -4.1361904e-09 -380.50466 0 Loop time of 1.43984 on 1 procs for 487 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 = -380.504634911 -380.504664864 -380.504664864 Force two-norm initial, final = 0.108379 4.18418e-11 Force max component initial, final = 0.0743385 3.5767e-11 Final line search alpha, max atom move = 1 3.5767e-11 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2761 | 1.2761 | 1.2761 | 0.0 | 88.63 Neigh | 0.02634 | 0.02634 | 0.02634 | 0.0 | 1.83 Comm | 0.041662 | 0.041662 | 0.041662 | 0.0 | 2.89 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.04 Other | | 0.09504 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 84163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84163 -380.49493 -380.49493 23.279063 -70.276836 59.004833 81.109192 -380.49493 0 84200 -380.49495 -380.49495 -4.0547752 -0.26372051 -0.95016291 -10.950442 -380.49495 0 84300 -380.49495 -380.49495 -0.37541534 -0.0052928702 0.14539368 -1.2663468 -380.49495 0 84400 -380.49495 -380.49495 0.082367188 0.30010285 0.15277071 -0.20577199 -380.49495 0 84500 -380.49495 -380.49495 0.087340416 0.12353028 0.13903222 -0.00054125268 -380.49495 0 84600 -380.49495 -380.49495 0.0029168087 -0.0032588712 0.00066681449 0.011342483 -380.49495 0 84700 -380.49495 -380.49495 0.00041648914 0.0011718936 0.0015242271 -0.0014466532 -380.49495 0 84800 -380.49495 -380.49495 7.120532e-07 -2.7499091e-06 -1.8216977e-07 5.0682385e-06 -380.49495 0 84900 -380.49495 -380.49495 2.3599337e-07 2.1485669e-07 2.4620008e-07 2.4692334e-07 -380.49495 0 85000 -380.49495 -380.49495 1.3544846e-08 2.8770749e-09 1.8432453e-08 1.9325011e-08 -380.49495 0 85025 -380.49495 -380.49495 1.0892346e-08 1.9165356e-08 -8.3754979e-09 2.1887178e-08 -380.49495 0 Loop time of 2.1655 on 1 procs for 862 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 = -380.494926895 -380.494954794 -380.494954794 Force two-norm initial, final = 0.107935 2.6927e-11 Force max component initial, final = 0.0708317 1.91134e-11 Final line search alpha, max atom move = 1 1.91134e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9778 | 1.9778 | 1.9778 | 0.0 | 91.33 Neigh | 0.025947 | 0.025947 | 0.025947 | 0.0 | 1.20 Comm | 0.035146 | 0.035146 | 0.035146 | 0.0 | 1.62 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.00092959 | 0.00092959 | 0.00092959 | 0.0 | 0.04 Other | | 0.1255 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 85025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85025 -380.48538 -380.48538 19.234567 -75.369987 55.700138 77.37355 -380.48538 0 85100 -380.48541 -380.48541 4.1912985 3.4400891 5.2034453 3.9303612 -380.48541 0 85200 -380.48541 -380.48541 -0.026846571 -0.084909513 -0.29672212 0.30109193 -380.48541 0 85300 -380.48541 -380.48541 0.0052207782 0.029264278 0.053573712 -0.067175655 -380.48541 0 85400 -380.48541 -380.48541 0.002946282 -0.0031731873 0.0033470629 0.0086649705 -380.48541 0 85500 -380.48541 -380.48541 -0.0010752858 -0.002409961 -0.0093320915 0.0085161951 -380.48541 0 85600 -380.48541 -380.48541 -0.00047188728 -0.00077123976 -0.00034798056 -0.00029644153 -380.48541 0 85700 -380.48541 -380.48541 -0.00011302807 -0.00053179683 0.0005964716 -0.00040375897 -380.48541 0 85800 -380.48541 -380.48541 -1.8528257e-08 1.807159e-07 2.928601e-07 -5.2916077e-07 -380.48541 0 85898 -380.48541 -380.48541 8.352828e-09 7.2727735e-09 2.0836376e-08 -3.050666e-09 -380.48541 0 Loop time of 2.3856 on 1 procs for 873 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 = -380.485381468 -380.48540744 -380.48540744 Force two-norm initial, final = 0.107034 2.04678e-11 Force max component initial, final = 0.0675709 1.81964e-11 Final line search alpha, max atom move = 1 1.81964e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1409 | 2.1409 | 2.1409 | 0.0 | 89.74 Neigh | 0.0092702 | 0.0092702 | 0.0092702 | 0.0 | 0.39 Comm | 0.060658 | 0.060658 | 0.060658 | 0.0 | 2.54 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.0010428 | 0.0010428 | 0.0010428 | 0.0 | 0.04 Other | | 0.1735 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 85898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85898 -380.47603 -380.47603 15.928553 -78.441998 52.521466 73.706191 -380.47603 0 85900 -380.47604 -380.47604 2.9857513 7.3131404 9.3329096 -7.6887962 -380.47604 0 86000 -380.47606 -380.47606 -0.38457726 -0.43236421 -0.16781685 -0.55355073 -380.47606 0 86100 -380.47606 -380.47606 -0.00042672801 -0.00049918769 -0.0006852039 -9.5792425e-05 -380.47606 0 86200 -380.47606 -380.47606 -1.5526345e-05 -1.018689e-05 4.1843785e-06 -4.0576522e-05 -380.47606 0 86300 -380.47606 -380.47606 2.2768625e-08 7.8018169e-08 -6.1350834e-08 5.163854e-08 -380.47606 0 86400 -380.47606 -380.47606 -1.7552022e-09 -5.0316689e-09 -1.1445785e-09 9.1064089e-10 -380.47606 0 86441 -380.47606 -380.47606 -5.2875424e-09 -5.4297457e-09 -7.4183427e-09 -3.0145387e-09 -380.47606 0 Loop time of 1.07628 on 1 procs for 543 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 = -380.476031943 -380.476056071 -380.476056071 Force two-norm initial, final = 0.105428 8.68308e-12 Force max component initial, final = 0.0685053 6.47854e-12 Final line search alpha, max atom move = 1 6.47854e-12 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97918 | 0.97918 | 0.97918 | 0.0 | 90.98 Neigh | 0.0067236 | 0.0067236 | 0.0067236 | 0.0 | 0.62 Comm | 0.020751 | 0.020751 | 0.020751 | 0.0 | 1.93 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 0.05 Other | | 0.06895 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 86441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86441 -380.46692 -380.46692 13.226624 -79.818573 49.414019 70.084426 -380.46692 0 86500 -380.46694 -380.46694 -2.5053045 -1.1667127 -5.8291622 -0.52003862 -380.46694 0 86600 -380.46694 -380.46694 0.0079190639 0.026515116 -0.0033797191 0.00062179498 -380.46694 0 86700 -380.46694 -380.46694 0.00029430293 0.00016366314 0.00037487027 0.00034437538 -380.46694 0 86800 -380.46694 -380.46694 4.8954697e-07 -1.9352118e-06 3.2305489e-06 1.7330384e-07 -380.46694 0 86900 -380.46694 -380.46694 -3.1635806e-08 -3.8422018e-08 -2.5750493e-08 -3.0734909e-08 -380.46694 0 86964 -380.46694 -380.46694 -2.6494859e-09 -3.0469014e-09 -1.8785129e-09 -3.0230434e-09 -380.46694 0 Loop time of 1.05107 on 1 procs for 523 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 = -380.466915749 -380.466938068 -380.466938068 Force two-norm initial, final = 0.103087 4.91076e-12 Force max component initial, final = 0.0697087 2.66117e-12 Final line search alpha, max atom move = 1 2.66117e-12 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94326 | 0.94326 | 0.94326 | 0.0 | 89.74 Neigh | 0.006479 | 0.006479 | 0.006479 | 0.0 | 0.62 Comm | 0.020435 | 0.020435 | 0.020435 | 0.0 | 1.94 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 0.06 Other | | 0.08019 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 86964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86964 -380.45807 -380.45807 10.971346 -79.706557 46.334479 66.286117 -380.45807 0 87000 -380.45809 -380.45809 1.5268448 5.0577056 8.4854497 -8.9626209 -380.45809 0 87100 -380.45809 -380.45809 0.10134658 0.097646075 0.12678805 0.079605614 -380.45809 0 87200 -380.45809 -380.45809 0.014637756 0.024203496 0.014939603 0.0047701683 -380.45809 0 87300 -380.45809 -380.45809 -0.00022435348 0.00057797834 -0.0037740737 0.0025230349 -380.45809 0 87400 -380.45809 -380.45809 3.2258891e-05 7.2531048e-05 -1.1407581e-05 3.5653207e-05 -380.45809 0 87500 -380.45809 -380.45809 4.5770947e-09 -1.4644113e-08 8.7413774e-09 1.9634019e-08 -380.45809 0 87600 -380.45809 -380.45809 1.827237e-08 2.4595171e-08 6.4592956e-09 2.3762643e-08 -380.45809 0 87678 -380.45809 -380.45809 4.2123656e-09 4.2183111e-09 5.7829881e-09 2.6357975e-09 -380.45809 0 Loop time of 1.5297 on 1 procs for 714 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 = -380.458073222 -380.458093767 -380.458093767 Force two-norm initial, final = 0.0998892 1.08732e-11 Force max component initial, final = 0.0696119 5.05052e-12 Final line search alpha, max atom move = 1 5.05052e-12 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3218 | 1.3218 | 1.3218 | 0.0 | 86.41 Neigh | 0.010304 | 0.010304 | 0.010304 | 0.0 | 0.67 Comm | 0.060256 | 0.060256 | 0.060256 | 0.0 | 3.94 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.05 Other | | 0.1364 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 87678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87678 -380.44955 -380.44955 9.0947957 -78.37865 43.223217 62.43982 -380.44955 0 87700 -380.44956 -380.44956 -0.71082358 -1.4646196 -0.26516454 -0.40268657 -380.44956 0 87800 -380.44957 -380.44957 0.061168828 0.021704162 0.1431871 0.018615222 -380.44957 0 87900 -380.44957 -380.44957 0.0065206896 0.0088622441 0.0043671839 0.0063326409 -380.44957 0 88000 -380.44957 -380.44957 0.00028041841 0.00060024111 -0.00019564904 0.00043666316 -380.44957 0 88100 -380.44957 -380.44957 -3.0498551e-08 -4.1794215e-07 -4.4977084e-07 7.7621734e-07 -380.44957 0 88200 -380.44957 -380.44957 4.6087292e-09 5.4075272e-09 2.5437814e-09 5.8748791e-09 -380.44957 0 88201 -380.44957 -380.44957 -2.8166692e-09 -5.7080533e-09 -6.7393765e-09 3.9974222e-09 -380.44957 0 Loop time of 1.71993 on 1 procs for 523 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 = -380.449546494 -380.449565324 -380.449565324 Force two-norm initial, final = 0.0959815 9.48148e-12 Force max component initial, final = 0.0684532 5.88586e-12 Final line search alpha, max atom move = 1 5.88586e-12 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5552 | 1.5552 | 1.5552 | 0.0 | 90.42 Neigh | 0.0025659 | 0.0025659 | 0.0025659 | 0.0 | 0.15 Comm | 0.068275 | 0.068275 | 0.068275 | 0.0 | 3.97 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.03 Other | | 0.09319 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 88201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88201 -380.44138 -380.44138 7.6611397 -75.92987 40.22391 58.689379 -380.44138 0 88300 -380.4414 -380.4414 0.016766073 0.026048533 0.076105382 -0.051855696 -380.4414 0 88400 -380.4414 -380.4414 0.054362441 0.033718718 0.077384659 0.051983945 -380.4414 0 88500 -380.4414 -380.4414 0.0024878971 0.0037272544 -0.0021436051 0.005880042 -380.4414 0 88600 -380.4414 -380.4414 -9.1897496e-07 -3.9061684e-06 1.1859678e-06 -3.6724209e-08 -380.4414 0 88700 -380.4414 -380.4414 1.6203984e-08 1.2403703e-08 2.3117196e-08 1.3091052e-08 -380.4414 0 88724 -380.4414 -380.4414 -4.3329367e-09 -5.2731372e-09 -4.0891393e-09 -3.6365334e-09 -380.4414 0 Loop time of 1.26103 on 1 procs for 523 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 = -380.441378696 -380.441395849 -380.441395849 Force two-norm initial, final = 0.0915057 7.72278e-12 Force max component initial, final = 0.0663154 4.60572e-12 Final line search alpha, max atom move = 1 4.60572e-12 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1648 | 1.1648 | 1.1648 | 0.0 | 92.37 Neigh | 0.0025156 | 0.0025156 | 0.0025156 | 0.0 | 0.20 Comm | 0.031951 | 0.031951 | 0.031951 | 0.0 | 2.53 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.01 Modify | 0.00055146 | 0.00055146 | 0.00055146 | 0.0 | 0.04 Other | | 0.06108 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 88724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88724 -380.43361 -380.43361 6.6134797 -72.644203 37.327206 55.157436 -380.43361 0 88800 -380.43363 -380.43363 -1.7612588 -3.0755937 -1.8868242 -0.32135839 -380.43363 0 88900 -380.43363 -380.43363 -0.053704924 0.019113947 0.042311756 -0.22254047 -380.43363 0 89000 -380.43363 -380.43363 -0.010178189 0.011520924 -0.060604936 0.018549443 -380.43363 0 89100 -380.43363 -380.43363 -2.7550757e-06 0.00065283369 -0.00037764064 -0.00028345828 -380.43363 0 89200 -380.43363 -380.43363 -1.9596341e-06 -2.0463042e-06 -2.2805774e-06 -1.5520207e-06 -380.43363 0 89300 -380.43363 -380.43363 -1.353416e-08 -1.5687321e-08 -1.2019289e-08 -1.289587e-08 -380.43363 0 89340 -380.43363 -380.43363 1.6364943e-08 2.6338157e-08 2.3935354e-08 -1.1786812e-09 -380.43363 0 Loop time of 1.90929 on 1 procs for 616 steps with 116 atoms 57.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.433613066 -380.433628503 -380.433628503 Force two-norm initial, final = 0.0866679 3.12267e-11 Force max component initial, final = 0.0634465 2.30048e-11 Final line search alpha, max atom move = 1 2.30048e-11 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7778 | 1.7778 | 1.7778 | 0.0 | 93.11 Neigh | 0.0044317 | 0.0044317 | 0.0044317 | 0.0 | 0.23 Comm | 0.023877 | 0.023877 | 0.023877 | 0.0 | 1.25 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.04 Other | | 0.1024 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 89340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89340 -380.42629 -380.42629 5.906973 -68.582785 34.518995 51.78471 -380.42629 0 89400 -380.42631 -380.42631 0.80343743 1.275127 -0.42431977 1.5595051 -380.42631 0 89500 -380.42631 -380.42631 0.12871252 0.25199758 -0.047759131 0.18189911 -380.42631 0 89600 -380.42631 -380.42631 0.0049909319 -0.0035740751 0.012896389 0.0056504815 -380.42631 0 89700 -380.42631 -380.42631 -2.1170199e-05 -1.5515232e-05 -2.3315074e-05 -2.4680289e-05 -380.42631 0 89800 -380.42631 -380.42631 4.2961872e-08 -6.5825775e-07 -2.5025044e-07 1.0373938e-06 -380.42631 0 89900 -380.42631 -380.42631 -1.00561e-10 -1.686601e-09 4.7596257e-09 -3.3747076e-09 -380.42631 0 89943 -380.42631 -380.42631 1.2914669e-09 2.5119167e-09 1.508746e-09 -1.4626193e-10 -380.42631 0 Loop time of 1.36214 on 1 procs for 603 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 = -380.426292019 -380.426305758 -380.426305758 Force two-norm initial, final = 0.0814551 3.06699e-12 Force max component initial, final = 0.0599 2.19402e-12 Final line search alpha, max atom move = 1 2.19402e-12 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2403 | 1.2403 | 1.2403 | 0.0 | 91.06 Neigh | 0.0026588 | 0.0026588 | 0.0026588 | 0.0 | 0.20 Comm | 0.03511 | 0.03511 | 0.03511 | 0.0 | 2.58 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.05 Other | | 0.08324 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 89943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89943 -380.41946 -380.41946 5.3138073 -63.93979 31.650021 48.231191 -380.41946 0 90000 -380.41947 -380.41947 -0.61007418 -0.95035804 0.1183416 -0.99820609 -380.41947 0 90100 -380.41947 -380.41947 -0.0063511525 -0.031681854 -0.0048199149 0.017448312 -380.41947 0 90200 -380.41947 -380.41947 -0.00071979304 0.00045802216 0.0017734531 -0.0043908544 -380.41947 0 90300 -380.41947 -380.41947 -2.4443295e-08 -1.3609585e-05 1.3775837e-05 -2.3958177e-07 -380.41947 0 90400 -380.41947 -380.41947 9.2136536e-08 7.7238176e-08 1.7104842e-07 2.8123017e-08 -380.41947 0 90495 -380.41947 -380.41947 4.5369224e-09 1.1385176e-08 2.0685808e-09 1.5701091e-10 -380.41947 0 Loop time of 1.3805 on 1 procs for 552 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 = -380.419456688 -380.419468735 -380.419468735 Force two-norm initial, final = 0.0757599 1.14023e-11 Force max component initial, final = 0.0558454 9.94438e-12 Final line search alpha, max atom move = 1 9.94438e-12 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2206 | 1.2206 | 1.2206 | 0.0 | 88.42 Neigh | 0.0038009 | 0.0038009 | 0.0038009 | 0.0 | 0.28 Comm | 0.049188 | 0.049188 | 0.049188 | 0.0 | 3.56 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00058031 | 0.00058031 | 0.00058031 | 0.0 | 0.04 Other | | 0.1062 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 90495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90495 -380.41315 -380.41315 4.7323888 -58.782995 28.733602 44.246559 -380.41315 0 90500 -380.41315 -380.41315 -19.47204 -1.5221111 -40.441694 -16.452314 -380.41315 0 90600 -380.41316 -380.41316 0.35393037 -0.90960443 0.80462968 1.1667659 -380.41316 0 90700 -380.41316 -380.41316 0.0097823688 0.017788783 0.0045492395 0.0070090838 -380.41316 0 90800 -380.41316 -380.41316 0.0011550769 0.0019946914 0.00028769379 0.0011828456 -380.41316 0 90900 -380.41316 -380.41316 3.3610637e-07 1.8614809e-07 5.5284915e-07 2.6932188e-07 -380.41316 0 90996 -380.41316 -380.41316 -9.8000102e-10 -2.7197891e-09 1.299833e-08 -1.3218544e-08 -380.41316 0 Loop time of 0.999169 on 1 procs for 501 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 = -380.413146281 -380.413156676 -380.413156676 Force two-norm initial, final = 0.0695043 2.00061e-11 Force max component initial, final = 0.0513419 1.1545e-11 Final line search alpha, max atom move = 1 1.1545e-11 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89669 | 0.89669 | 0.89669 | 0.0 | 89.74 Neigh | 0.0050545 | 0.0050545 | 0.0050545 | 0.0 | 0.51 Comm | 0.035655 | 0.035655 | 0.035655 | 0.0 | 3.57 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.05 Other | | 0.06105 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 90996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90996 -380.4074 -380.4074 4.1906826 -53.305489 25.767409 40.110128 -380.4074 0 91000 -380.4074 -380.4074 19.328932 44.355786 -14.492924 28.123934 -380.4074 0 91100 -380.40741 -380.40741 0.21182367 0.13262555 0.085811372 0.4170341 -380.40741 0 91200 -380.40741 -380.40741 0.097023166 0.22824931 0.093393427 -0.030573236 -380.40741 0 91300 -380.40741 -380.40741 0.0079200909 -0.01016244 0.030922419 0.0030002939 -380.40741 0 91400 -380.40741 -380.40741 -9.4546969e-05 0.00017877223 -0.00038353064 -7.8882494e-05 -380.40741 0 91500 -380.40741 -380.40741 -7.2430617e-09 9.6978805e-08 -1.2662482e-07 7.9168295e-09 -380.40741 0 91577 -380.40741 -380.40741 -8.4886914e-09 -8.080372e-09 -6.6121857e-09 -1.0773517e-08 -380.40741 0 Loop time of 1.50713 on 1 procs for 581 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 = -380.407397697 -380.407406404 -380.407406404 Force two-norm initial, final = 0.062945 1.3402e-11 Force max component initial, final = 0.0465581 9.40963e-12 Final line search alpha, max atom move = 1 9.40963e-12 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3424 | 1.3424 | 1.3424 | 0.0 | 89.07 Neigh | 0.0025659 | 0.0025659 | 0.0025659 | 0.0 | 0.17 Comm | 0.021941 | 0.021941 | 0.021941 | 0.0 | 1.46 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00066471 | 0.00066471 | 0.00066471 | 0.0 | 0.04 Other | | 0.1394 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 91577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91577 -380.40224 -380.40224 3.4118598 -47.497219 22.565085 35.167714 -380.40224 0 91600 -380.40225 -380.40225 -2.7624672 -4.3327372 -2.7035102 -1.2511542 -380.40225 0 91700 -380.40225 -380.40225 -0.18506944 -0.33096791 -0.30342507 0.079184678 -380.40225 0 91800 -380.40225 -380.40225 -0.0036431379 0.021009981 0.002937195 -0.034876589 -380.40225 0 91900 -380.40225 -380.40225 -0.011244691 -0.027938845 -0.036921906 0.031126679 -380.40225 0 92000 -380.40225 -380.40225 1.1506359e-07 6.6834323e-06 -5.5596176e-06 -7.7862389e-07 -380.40225 0 92100 -380.40225 -380.40225 2.8178439e-08 5.4468024e-08 2.3710735e-08 6.3565586e-09 -380.40225 0 92200 -380.40225 -380.40225 1.2100814e-08 2.6935852e-08 -6.1719671e-09 1.5538557e-08 -380.40225 0 92227 -380.40225 -380.40225 -1.026458e-08 9.8623679e-10 -1.6209176e-08 -1.5570801e-08 -380.40225 0 Loop time of 2.02108 on 1 procs for 650 steps with 116 atoms 59.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.402244877 -380.402251863 -380.402251863 Force two-norm initial, final = 0.0556819 1.97752e-11 Force max component initial, final = 0.0414854 1.41575e-11 Final line search alpha, max atom move = 1 1.41575e-11 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8189 | 1.8189 | 1.8189 | 0.0 | 89.99 Neigh | 0.0025105 | 0.0025105 | 0.0025105 | 0.0 | 0.12 Comm | 0.057679 | 0.057679 | 0.057679 | 0.0 | 2.85 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.01 Modify | 0.00079417 | 0.00079417 | 0.00079417 | 0.0 | 0.04 Other | | 0.141 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 92227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92227 -380.39772 -380.39772 2.7362464 -41.436869 19.389296 30.256313 -380.39772 0 92300 -380.39772 -380.39772 0.061972745 -0.41068758 0.53125 0.065355811 -380.39772 0 92400 -380.39772 -380.39772 -0.021484293 -0.068592143 0.01901901 -0.014879746 -380.39772 0 92483 -380.39772 -380.39772 0.00084937362 0.00092400213 -5.4380228e-06 0.0016295567 -380.39772 0 Loop time of 1.02489 on 1 procs for 256 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.397718235 -380.397723747 -380.397723747 Force two-norm initial, final = 0.0482838 4.19265e-06 Force max component initial, final = 0.0361924 1.42329e-06 Final line search alpha, max atom move = 1 1.42329e-06 Iterations, force evaluations = 256 512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95019 | 0.95019 | 0.95019 | 0.0 | 92.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011093 | 0.011093 | 0.011093 | 0.0 | 1.08 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.01 Modify | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.03 Other | | 0.06323 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92483 -380.39384 -380.39384 2.4421719 -35.243487 16.509953 26.060049 -380.39384 0 92500 -380.39385 -380.39385 0.43050251 1.0300608 -1.0820502 1.3434969 -380.39385 0 92600 -380.39385 -380.39385 0.0057981438 0.46451315 -0.79969389 0.35257517 -380.39385 0 92700 -380.39385 -380.39385 -0.094458767 0.027786675 -0.20102261 -0.11014037 -380.39385 0 92800 -380.39385 -380.39385 -0.014315021 -0.041540701 0.012771145 -0.014175507 -380.39385 0 92900 -380.39385 -380.39385 0.0028150934 0.0025775937 0.0018880376 0.0039796489 -380.39385 0 93000 -380.39385 -380.39385 -0.00011091451 -0.00017804264 -0.00014827613 -6.4247444e-06 -380.39385 0 93100 -380.39385 -380.39385 -1.2749753e-07 6.5893214e-07 -4.9827585e-07 -5.4314886e-07 -380.39385 0 93200 -380.39385 -380.39385 -1.0423736e-08 -1.313264e-08 -5.8811813e-09 -1.2257388e-08 -380.39385 0 93221 -380.39385 -380.39385 6.1068905e-09 7.4773756e-09 4.2394355e-09 6.6038604e-09 -380.39385 0 Loop time of 1.82743 on 1 procs for 738 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 = -380.393844857 -380.393849159 -380.393849159 Force two-norm initial, final = 0.0412654 1.10681e-11 Force max component initial, final = 0.0307831 6.53123e-12 Final line search alpha, max atom move = 1 6.53123e-12 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6616 | 1.6616 | 1.6616 | 0.0 | 90.93 Neigh | 0.0012472 | 0.0012472 | 0.0012472 | 0.0 | 0.07 Comm | 0.04297 | 0.04297 | 0.04297 | 0.0 | 2.35 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.01 Modify | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 0.05 Other | | 0.1206 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 93221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93221 -380.39065 -380.39065 2.1006291 -28.968912 13.56796 21.702839 -380.39065 0 93300 -380.39065 -380.39065 -2.0549237 -3.5170939 -1.4777616 -1.1699155 -380.39065 0 93400 -380.39065 -380.39065 -0.37780849 0.085829636 -0.76168217 -0.45757295 -380.39065 0 93500 -380.39065 -380.39065 -0.12128663 -0.20998296 -0.071064483 -0.082812446 -380.39065 0 93600 -380.39065 -380.39065 0.0049312663 0.007941177 0.0098897094 -0.0030370875 -380.39065 0 93700 -380.39065 -380.39065 -0.0022081665 -0.0027136656 -0.0032474937 -0.00066334018 -380.39065 0 93800 -380.39065 -380.39065 0.00055111955 0.00064210868 0.008053614 -0.007042364 -380.39065 0 93900 -380.39065 -380.39065 -6.8986633e-05 -0.00039688165 -0.00022427282 0.00041419457 -380.39065 0 94000 -380.39065 -380.39065 -4.8948971e-06 -2.7960492e-06 -2.0133019e-06 -9.8753402e-06 -380.39065 0 94100 -380.39065 -380.39065 3.4945794e-09 3.9747709e-09 4.6145673e-09 1.8944e-09 -380.39065 0 94115 -380.39065 -380.39065 -2.5355515e-09 -6.0568591e-09 1.9116408e-09 -3.4614362e-09 -380.39065 0 Loop time of 2.09136 on 1 procs for 894 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 = -380.390648283 -380.390651492 -380.390651492 Force two-norm initial, final = 0.0341026 6.98884e-12 Force max component initial, final = 0.0253028 5.29046e-12 Final line search alpha, max atom move = 1 5.29046e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8786 | 1.8786 | 1.8786 | 0.0 | 89.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061096 | 0.061096 | 0.061096 | 0.0 | 2.92 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00094175 | 0.00094175 | 0.00094175 | 0.0 | 0.05 Other | | 0.1505 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 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 : 94115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94115 -380.38815 -380.38815 1.6423054 -22.543138 10.54301 16.927044 -380.38815 0 94200 -380.38815 -380.38815 0.23282861 -0.17050674 0.23931339 0.62967917 -380.38815 0 94300 -380.38815 -380.38815 0.16287365 0.16179155 0.22677534 0.10005405 -380.38815 0 94400 -380.38815 -380.38815 0.052380145 0.037091431 0.067139274 0.052909729 -380.38815 0 94500 -380.38815 -380.38815 0.10749176 0.079426105 0.03519508 0.2078541 -380.38815 0 94600 -380.38815 -380.38815 -0.00018182653 -6.7976426e-05 -3.5268397e-05 -0.00044223477 -380.38815 0 94700 -380.38815 -380.38815 -5.1222548e-07 6.9295427e-05 -6.3250809e-05 -7.5812952e-06 -380.38815 0 94800 -380.38815 -380.38815 -4.8455037e-07 -2.2963833e-06 1.3774527e-06 -5.3472056e-07 -380.38815 0 94900 -380.38815 -380.38815 5.7012095e-08 5.9012057e-08 6.9089737e-08 4.293449e-08 -380.38815 0 94982 -380.38815 -380.38815 1.735248e-08 1.2951463e-08 2.3042633e-08 1.6063343e-08 -380.38815 0 Loop time of 2.03234 on 1 procs for 867 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 = -380.388147858 -380.388150129 -380.388150129 Force two-norm initial, final = 0.0266044 2.74367e-11 Force max component initial, final = 0.0196903 2.01266e-11 Final line search alpha, max atom move = 1 2.01266e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.862 | 1.862 | 1.862 | 0.0 | 91.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046231 | 0.046231 | 0.046231 | 0.0 | 2.27 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.00099802 | 0.00099802 | 0.00099802 | 0.0 | 0.05 Other | | 0.1229 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 94982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94982 -380.38636 -380.38636 1.1513385 -16.086632 7.5112818 12.029366 -380.38636 0 95000 -380.38636 -380.38636 3.5771532 3.9309652 2.2983549 4.5021394 -380.38636 0 95100 -380.38636 -380.38636 0.27774774 -0.37947628 0.78213439 0.43058512 -380.38636 0 95200 -380.38636 -380.38636 0.13516723 0.20939098 0.012323893 0.18378682 -380.38636 0 95300 -380.38636 -380.38636 0.021684669 -0.012218902 0.059840321 0.017432588 -380.38636 0 95400 -380.38636 -380.38636 0.00048276364 0.0027704753 7.8882113e-05 -0.0014010665 -380.38636 0 95462 -380.38636 -380.38636 -0.00024586068 0.00084412983 -0.00014340197 -0.0014383099 -380.38636 0 Loop time of 1.66502 on 1 procs for 480 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 = -380.386358697 -380.386360263 -380.386360263 Force two-norm initial, final = 0.0190452 3.02778e-06 Force max component initial, final = 0.0140509 1.25629e-06 Final line search alpha, max atom move = 1 1.25629e-06 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5133 | 1.5133 | 1.5133 | 0.0 | 90.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047368 | 0.047368 | 0.047368 | 0.0 | 2.84 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.03 Other | | 0.1037 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 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 : 95462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95462 -380.38529 -380.38529 0.64307663 -9.6186948 4.4396578 7.1082669 -380.38529 0 95500 -380.38529 -380.38529 -0.13297057 0.053543548 -0.10158608 -0.35086919 -380.38529 0 95600 -380.38529 -380.38529 -0.10682626 -0.23770582 0.042082084 -0.12485504 -380.38529 0 95700 -380.38529 -380.38529 0.001336454 0.03058501 -0.025055399 -0.0015202483 -380.38529 0 95800 -380.38529 -380.38529 3.3761646e-06 -3.3509829e-06 1.9270601e-05 -5.7911239e-06 -380.38529 0 95900 -380.38529 -380.38529 -9.7505628e-09 3.2032391e-09 1.7367765e-08 -4.9822693e-08 -380.38529 0 96000 -380.38529 -380.38529 -2.0608129e-09 -5.2304184e-09 -4.6615412e-10 -4.8586619e-10 -380.38529 0 96100 -380.38529 -380.38529 -6.7860139e-09 1.6179259e-09 -1.2416998e-08 -9.55897e-09 -380.38529 0 96106 -380.38529 -380.38529 -5.083546e-09 2.8315631e-09 -1.2339689e-08 -5.7425124e-09 -380.38529 0 Loop time of 1.80716 on 1 procs for 644 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 = -380.385291715 -380.385292798 -380.385292798 Force two-norm initial, final = 0.0115226 1.21962e-11 Force max component initial, final = 0.00840151 1.07782e-11 Final line search alpha, max atom move = 1 1.07782e-11 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6956 | 1.6956 | 1.6956 | 0.0 | 93.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024153 | 0.024153 | 0.024153 | 0.0 | 1.34 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.01 Modify | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.04 Other | | 0.08661 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 96106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96106 -380.38495 -380.38495 0.14802234 -3.1320872 1.4166659 2.1594883 -380.38495 0 96200 -380.38495 -380.38495 0.0031267024 0.066294037 -0.038756217 -0.018157712 -380.38495 0 96300 -380.38495 -380.38495 0.00010879803 0.00071932704 0.000234136 -0.00062706896 -380.38495 0 96400 -380.38495 -380.38495 -6.7578052e-06 7.9304099e-05 -0.00021132196 0.00011174445 -380.38495 0 96412 -380.38495 -380.38495 4.0422426e-07 -1.9749145e-07 -9.4588409e-06 1.0869005e-05 -380.38495 0 Loop time of 0.800568 on 1 procs for 306 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 = -380.384953396 -380.384954252 -380.384954252 Force two-norm initial, final = 0.00442934 5.20788e-08 Force max component initial, final = 0.00273575 1.24775e-08 Final line search alpha, max atom move = 1 1.24775e-08 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68727 | 0.68727 | 0.68727 | 0.0 | 85.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048119 | 0.048119 | 0.048119 | 0.0 | 6.01 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.04 Other | | 0.06474 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 96412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96412 -380.38535 -380.38535 -0.36098574 3.3438027 -1.616823 -2.8099369 -380.38535 0 96500 -380.38535 -380.38535 -0.16837205 -0.15862331 0.039494353 -0.38598721 -380.38535 0 96600 -380.38535 -380.38535 0.00030385265 -0.01921738 0.059827113 -0.039698176 -380.38535 0 96700 -380.38535 -380.38535 -0.0086541398 -0.029433691 -0.0073063059 0.010777577 -380.38535 0 96800 -380.38535 -380.38535 0.00030340968 0.00047241453 0.00013742386 0.00030039066 -380.38535 0 96900 -380.38535 -380.38535 1.8130911e-06 1.6561137e-06 1.9895768e-06 1.7935827e-06 -380.38535 0 97000 -380.38535 -380.38535 -1.5802059e-08 -6.6202267e-08 1.7842491e-08 9.5359898e-10 -380.38535 0 97039 -380.38535 -380.38535 1.8571133e-08 2.3439749e-08 1.9009461e-08 1.3264188e-08 -380.38535 0 Loop time of 2.06612 on 1 procs for 627 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 = -380.38534587 -380.385346729 -380.385346729 Force two-norm initial, final = 0.00486301 3.34653e-11 Force max component initial, final = 0.00292067 2.04736e-11 Final line search alpha, max atom move = 1 2.04736e-11 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9343 | 1.9343 | 1.9343 | 0.0 | 93.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025612 | 0.025612 | 0.025612 | 0.0 | 1.24 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.03 Other | | 0.1054 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 97039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97039 -380.38647 -380.38647 -0.88432925 9.8161923 -4.6647054 -7.8044746 -380.38647 0 97100 -380.38647 -380.38647 -0.096258429 -0.36359019 0.051631177 0.023183729 -380.38647 0 97200 -380.38647 -380.38647 -0.017359681 -0.028566934 -0.021060719 -0.0024513895 -380.38647 0 97300 -380.38647 -380.38647 0.00051485478 0.00036950547 0.0006639203 0.00051113857 -380.38647 0 97400 -380.38647 -380.38647 3.0213021e-07 2.8907341e-07 3.4712768e-07 2.7018953e-07 -380.38647 0 97456 -380.38647 -380.38647 1.8916781e-08 -2.7750352e-06 3.2295481e-06 -3.9776253e-07 -380.38647 0 Loop time of 0.877588 on 1 procs for 417 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 = -380.386466698 -380.38646782 -380.38646782 Force two-norm initial, final = 0.0120611 3.74828e-09 Force max component initial, final = 0.00857403 2.82088e-09 Final line search alpha, max atom move = 1 2.82088e-09 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80067 | 0.80067 | 0.80067 | 0.0 | 91.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01632 | 0.01632 | 0.01632 | 0.0 | 1.86 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.05 Other | | 0.06004 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 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 : 97456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97456 -380.38831 -380.38831 -1.373432 16.272065 -7.707464 -12.684897 -380.38831 0 97500 -380.38831 -380.38831 -0.27516072 0.065049983 -0.74972234 -0.14080982 -380.38831 0 97600 -380.38831 -380.38831 0.18357543 0.45577676 0.0090871827 0.085862337 -380.38831 0 97700 -380.38831 -380.38831 0.11172886 -0.12137604 0.30222304 0.15433957 -380.38831 0 97800 -380.38831 -380.38831 -0.026237923 -0.024832716 -0.042206287 -0.011674765 -380.38831 0 97900 -380.38831 -380.38831 -0.0044780227 -0.0030886731 -0.0061985231 -0.0041468719 -380.38831 0 98000 -380.38831 -380.38831 -3.4797283e-05 -9.3865461e-05 0.0002544442 -0.00026497059 -380.38831 0 98100 -380.38831 -380.38831 -1.5426506e-05 -2.259344e-05 -1.5197942e-05 -8.4881354e-06 -380.38831 0 98200 -380.38831 -380.38831 -1.1302896e-07 -6.8441696e-08 3.687062e-08 -3.0751581e-07 -380.38831 0 98300 -380.38831 -380.38831 3.0464409e-09 1.4392465e-08 5.4702464e-09 -1.0723388e-08 -380.38831 0 98350 -380.38831 -380.38831 1.3919926e-09 2.5184034e-09 2.7714858e-09 -1.1139114e-09 -380.38831 0 Loop time of 1.74326 on 1 procs for 894 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 = -380.388309085 -380.388310711 -380.388310711 Force two-norm initial, final = 0.0195545 4.12306e-12 Force max component initial, final = 0.0142129 2.42078e-12 Final line search alpha, max atom move = 1 2.42078e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5802 | 1.5802 | 1.5802 | 0.0 | 90.64 Neigh | 0.0012469 | 0.0012469 | 0.0012469 | 0.0 | 0.07 Comm | 0.033775 | 0.033775 | 0.033775 | 0.0 | 1.94 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.0010109 | 0.0010109 | 0.0010109 | 0.0 | 0.06 Other | | 0.1268 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 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 : 98350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98350 -380.39086 -380.39086 -1.8658994 22.690484 -10.728895 -17.559288 -380.39086 0 98400 -380.39086 -380.39086 0.41145161 0.90544602 -0.9017841 1.2306929 -380.39086 0 98500 -380.39086 -380.39086 -0.081974081 0.19628298 -0.21871186 -0.22349336 -380.39086 0 98600 -380.39086 -380.39086 0.20077546 0.093761249 0.23448028 0.27408484 -380.39086 0 98700 -380.39086 -380.39086 -0.0039818174 0.0070335177 -0.0013221254 -0.017656844 -380.39086 0 98800 -380.39086 -380.39086 0.0026097356 0.0090959478 0.00073540765 -0.0020021488 -380.39086 0 98900 -380.39086 -380.39086 -0.00015565068 -0.00016472756 -0.00033733849 3.5114014e-05 -380.39086 0 99000 -380.39086 -380.39086 3.9382745e-06 5.4559743e-06 3.6789617e-06 2.6798874e-06 -380.39086 0 99100 -380.39086 -380.39086 1.4014915e-08 1.2493353e-08 -1.304701e-08 4.2598402e-08 -380.39086 0 99104 -380.39086 -380.39086 4.9410293e-08 -1.2254768e-08 1.0336917e-07 5.7116477e-08 -380.39086 0 Loop time of 2.0604 on 1 procs for 754 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 = -380.390861851 -380.390864206 -380.390864206 Force two-norm initial, final = 0.0270744 1.04165e-10 Force max component initial, final = 0.0198191 9.02884e-11 Final line search alpha, max atom move = 1 9.02884e-11 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.869 | 1.869 | 1.869 | 0.0 | 90.71 Neigh | 0.001246 | 0.001246 | 0.001246 | 0.0 | 0.06 Comm | 0.031203 | 0.031203 | 0.031203 | 0.0 | 1.51 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.000875 | 0.000875 | 0.000875 | 0.0 | 0.04 Other | | 0.1579 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 99104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99104 -380.39411 -380.39411 -2.3831678 29.030477 -13.777368 -22.402612 -380.39411 0 99200 -380.39411 -380.39411 0.17233153 0.09610696 0.0027075881 0.41818005 -380.39411 0 99300 -380.39411 -380.39411 0.032612535 0.14303059 0.0091381877 -0.054331178 -380.39411 0 99400 -380.39411 -380.39411 0.0013415321 0.00096826355 0.0048545525 -0.0017982196 -380.39411 0 99500 -380.39411 -380.39411 -2.5106417e-05 0.00077667922 -3.7263993e-05 -0.00081473448 -380.39411 0 99600 -380.39411 -380.39411 -6.3562168e-10 -4.5363665e-09 -2.7471054e-08 3.0100555e-08 -380.39411 0 99700 -380.39411 -380.39411 2.0855077e-09 3.0213796e-09 3.4248995e-09 -1.8975605e-10 -380.39411 0 99723 -380.39411 -380.39411 -6.4251394e-09 -1.0674671e-08 -3.2991378e-09 -5.3016094e-09 -380.39411 0 Loop time of 1.98443 on 1 procs for 619 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.394109503 -380.394112817 -380.394112817 Force two-norm initial, final = 0.0345588 1.11379e-11 Force max component initial, final = 0.0253567 9.32359e-12 Final line search alpha, max atom move = 1 9.32359e-12 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7955 | 1.7955 | 1.7955 | 0.0 | 90.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04177 | 0.04177 | 0.04177 | 0.0 | 2.10 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.04 Other | | 0.1462 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 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 : 99723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99723 -380.39803 -380.39803 -2.8531067 35.31288 -16.770375 -27.101826 -380.39803 0 99800 -380.39804 -380.39804 0.076969799 -0.11950215 -0.0046142048 0.35502575 -380.39804 0 99900 -380.39804 -380.39804 0.024132411 0.014815299 0.0014941905 0.056087745 -380.39804 0 100000 -380.39804 -380.39804 -0.00012812575 -0.0014198532 -0.00060872359 0.0016441995 -380.39804 0 100100 -380.39804 -380.39804 -1.2810075e-05 -1.2335157e-05 -1.3219678e-05 -1.2875391e-05 -380.39804 0 100172 -380.39804 -380.39804 -2.5048138e-09 -2.8580649e-08 1.2984263e-08 8.0819449e-09 -380.39804 0 Loop time of 1.33617 on 1 procs for 449 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 = -380.398032427 -380.398036882 -380.398036882 Force two-norm initial, final = 0.0419247 3.29454e-11 Force max component initial, final = 0.0308439 2.4963e-11 Final line search alpha, max atom move = 1 2.4963e-11 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1761 | 1.1761 | 1.1761 | 0.0 | 88.02 Neigh | 0.0031936 | 0.0031936 | 0.0031936 | 0.0 | 0.24 Comm | 0.019044 | 0.019044 | 0.019044 | 0.0 | 1.43 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.01 Modify | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.04 Other | | 0.1372 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 100172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100172 -380.40261 -380.40261 -3.4249154 41.423913 -19.856187 -31.842472 -380.40261 0 100200 -380.40261 -380.40261 10.532888 9.4935412 12.57902 9.5261023 -380.40261 0 100300 -380.40261 -380.40261 -0.011201676 -0.010105915 -0.041139941 0.017640828 -380.40261 0 100400 -380.40261 -380.40261 -0.0014466109 0.0023808501 -0.0046254289 -0.0020952537 -380.40261 0 100500 -380.40261 -380.40261 -0.00034892987 -0.00028117766 -0.001775364 0.001009752 -380.40261 0 100600 -380.40261 -380.40261 3.483251e-07 -3.2406426e-07 -1.1888624e-06 2.5579019e-06 -380.40261 0 100700 -380.40261 -380.40261 -4.0829602e-09 1.9875669e-08 4.6725697e-09 -3.679712e-08 -380.40261 0 100745 -380.40261 -380.40261 -1.6641468e-09 -1.1004387e-09 3.0350759e-09 -6.9270775e-09 -380.40261 0 Loop time of 1.75285 on 1 procs for 573 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 = -380.402606956 -380.402612773 -380.402612773 Force two-norm initial, final = 0.0492351 6.91755e-12 Force max component initial, final = 0.0361814 6.05049e-12 Final line search alpha, max atom move = 1 6.05049e-12 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.619 | 1.619 | 1.619 | 0.0 | 92.37 Neigh | 0.0035851 | 0.0035851 | 0.0035851 | 0.0 | 0.20 Comm | 0.025028 | 0.025028 | 0.025028 | 0.0 | 1.43 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.01 Modify | 0.00068736 | 0.00068736 | 0.00068736 | 0.0 | 0.04 Other | | 0.1044 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 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 : 100745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100745 -380.40781 -380.40781 -3.9067641 47.375398 -22.843251 -36.252439 -380.40781 0 100800 -380.40781 -380.40781 -1.5746294 -3.5915678 -0.1298418 -1.0024787 -380.40781 0 100900 -380.40781 -380.40781 -0.35848221 -0.78513822 -0.43341263 0.14310421 -380.40781 0 101000 -380.40781 -380.40781 -0.00037802118 0.00025518193 0.0032120686 -0.0046013141 -380.40781 0 101100 -380.40781 -380.40781 -1.071389e-06 4.6720069e-06 3.4877784e-05 -4.2763958e-05 -380.40781 0 101200 -380.40781 -380.40781 2.902277e-09 1.4377968e-08 1.773157e-09 -7.4442944e-09 -380.40781 0 101300 -380.40781 -380.40781 6.3400606e-09 1.6611888e-09 9.3008196e-09 8.0581733e-09 -380.40781 0 101357 -380.40781 -380.40781 -2.4175413e-09 -1.3537592e-09 -1.5818117e-09 -4.3170531e-09 -380.40781 0 Loop time of 1.77382 on 1 procs for 612 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 = -380.407805869 -380.407813125 -380.407813125 Force two-norm initial, final = 0.0562422 5.42622e-12 Force max component initial, final = 0.0413794 3.77074e-12 Final line search alpha, max atom move = 1 3.77074e-12 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5688 | 1.5688 | 1.5688 | 0.0 | 88.44 Neigh | 0.0033979 | 0.0033979 | 0.0033979 | 0.0 | 0.19 Comm | 0.058636 | 0.058636 | 0.058636 | 0.0 | 3.31 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.04 Other | | 0.1422 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 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 : 101357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101357 -380.4136 -380.4136 -4.30768 53.094158 -25.739503 -40.277695 -380.4136 0 101400 -380.41361 -380.41361 0.76434597 1.2784391 0.76361721 0.25098155 -380.41361 0 101500 -380.41361 -380.41361 0.83920371 0.6625071 0.7806647 1.0744393 -380.41361 0 101600 -380.41361 -380.41361 -0.043162348 -0.0057459462 -0.019484446 -0.10425665 -380.41361 0 101700 -380.41361 -380.41361 -0.0072300571 -0.06341074 -0.045481092 0.087201661 -380.41361 0 101800 -380.41361 -380.41361 5.9678018e-05 7.2915211e-05 1.3970424e-05 9.214842e-05 -380.41361 0 101900 -380.41361 -380.41361 -1.1750633e-06 -4.437753e-06 -4.5299584e-07 1.365559e-06 -380.41361 0 102000 -380.41361 -380.41361 1.8885398e-08 2.7393154e-08 -3.56135e-09 3.2824391e-08 -380.41361 0 102066 -380.41361 -380.41361 -1.419733e-08 -2.0245463e-08 -1.6713442e-08 -5.6330862e-09 -380.41361 0 Loop time of 2.08442 on 1 procs for 709 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 = -380.413598272 -380.413607003 -380.413607003 Force two-norm initial, final = 0.0628699 2.35709e-11 Force max component initial, final = 0.046374 1.76822e-11 Final line search alpha, max atom move = 1 1.76822e-11 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8348 | 1.8348 | 1.8348 | 0.0 | 88.03 Neigh | 0.0065508 | 0.0065508 | 0.0065508 | 0.0 | 0.31 Comm | 0.062207 | 0.062207 | 0.062207 | 0.0 | 2.98 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.00091386 | 0.00091386 | 0.00091386 | 0.0 | 0.04 Other | | 0.1797 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102066 -380.41995 -380.41995 -4.7372606 58.554833 -28.601138 -44.165477 -380.41995 0 102100 -380.41996 -380.41996 -0.95856065 0.32639778 -1.6498141 -1.5522657 -380.41996 0 102200 -380.41996 -380.41996 -0.28648699 -0.3383764 -0.24179876 -0.27928582 -380.41996 0 102300 -380.41996 -380.41996 -0.39887704 -0.22674963 -0.17030351 -0.79957798 -380.41996 0 102400 -380.41996 -380.41996 0.1351655 0.11810441 0.079021347 0.20837076 -380.41996 0 102500 -380.41996 -380.41996 -0.0027313146 -0.0059629043 -0.00047180932 -0.0017592302 -380.41996 0 102600 -380.41996 -380.41996 -1.4699672e-05 -0.00012613704 -7.1191705e-06 8.9157197e-05 -380.41996 0 102700 -380.41996 -380.41996 -1.0332068e-06 -4.2203828e-07 -9.6376275e-07 -1.7138193e-06 -380.41996 0 102800 -380.41996 -380.41996 -1.2730848e-08 -4.8436842e-08 -1.5050511e-08 2.5294808e-08 -380.41996 0 102870 -380.41996 -380.41996 4.2816994e-09 6.7779591e-09 -8.8122604e-09 1.4879399e-08 -380.41996 0 Loop time of 2.3208 on 1 procs for 804 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 = -380.419949929 -380.419960256 -380.419960256 Force two-norm initial, final = 0.0692549 1.66569e-11 Force max component initial, final = 0.0511431 1.29963e-11 Final line search alpha, max atom move = 1 1.29963e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1042 | 2.1042 | 2.1042 | 0.0 | 90.67 Neigh | 0.005996 | 0.005996 | 0.005996 | 0.0 | 0.26 Comm | 0.047746 | 0.047746 | 0.047746 | 0.0 | 2.06 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.01 Modify | 0.00095701 | 0.00095701 | 0.00095701 | 0.0 | 0.04 Other | | 0.1616 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 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 : 102870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102870 -380.42682 -380.42682 -5.4739361 63.610027 -31.608239 -48.423597 -380.42682 0 102900 -380.42683 -380.42683 -8.5703129 -5.3043422 -12.84734 -7.5592559 -380.42683 0 103000 -380.42684 -380.42684 -0.057272511 0.46447553 -0.029612767 -0.6066803 -380.42684 0 103100 -380.42684 -380.42684 0.011172758 0.0083773518 0.0065465339 0.018594387 -380.42684 0 103200 -380.42684 -380.42684 -0.010061898 -0.014362839 -0.016780433 0.00095757693 -380.42684 0 103300 -380.42684 -380.42684 -3.2272024e-07 1.2649554e-06 1.2523892e-06 -3.4855053e-06 -380.42684 0 103400 -380.42684 -380.42684 4.2833292e-09 -1.1862904e-08 2.9921953e-09 2.1720696e-08 -380.42684 0 103407 -380.42684 -380.42684 -2.06621e-08 -8.6898066e-09 -3.5151443e-08 -1.814505e-08 -380.42684 0 Loop time of 1.60523 on 1 procs for 537 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.42682369 -380.426835849 -380.426835849 Force two-norm initial, final = 0.0756204 3.61457e-11 Force max component initial, final = 0.055558 3.07021e-11 Final line search alpha, max atom move = 1 3.07021e-11 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4327 | 1.4327 | 1.4327 | 0.0 | 89.25 Neigh | 0.010675 | 0.010675 | 0.010675 | 0.0 | 0.67 Comm | 0.053175 | 0.053175 | 0.053175 | 0.0 | 3.31 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.04 Other | | 0.1079 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 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 : 103407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103407 -380.43418 -380.43418 -6.4048738 68.176701 -34.691056 -52.700267 -380.43418 0 103500 -380.43419 -380.43419 0.25006464 1.1151033 -0.59508344 0.23017404 -380.43419 0 103600 -380.43419 -380.43419 -0.12589616 -0.18056489 -0.055515851 -0.14160774 -380.43419 0 103700 -380.43419 -380.43419 -0.0016197151 -0.0017761819 -7.6395841e-05 -0.0030065674 -380.43419 0 103800 -380.43419 -380.43419 -1.4384483e-06 -6.0070457e-06 -5.1407647e-06 6.8324654e-06 -380.43419 0 103836 -380.43419 -380.43419 -2.5888548e-07 -3.4814403e-07 -2.0014681e-07 -2.2836562e-07 -380.43419 0 Loop time of 1.39792 on 1 procs for 429 steps with 116 atoms 56.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.434180326 -380.434194418 -380.434194418 Force two-norm initial, final = 0.0817145 4.03851e-10 Force max component initial, final = 0.059546 3.04055e-10 Final line search alpha, max atom move = 1 3.04055e-10 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.274 | 1.274 | 1.274 | 0.0 | 91.13 Neigh | 0.0074446 | 0.0074446 | 0.0074446 | 0.0 | 0.53 Comm | 0.03364 | 0.03364 | 0.03364 | 0.0 | 2.41 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.04 Other | | 0.08227 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 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 : 103836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103836 -380.44198 -380.44198 -7.4892557 72.127312 -37.728633 -56.866446 -380.44198 0 103900 -380.44199 -380.44199 -2.8091519 -2.2314124 -2.761502 -3.4345412 -380.44199 0 104000 -380.44199 -380.44199 0.014181875 0.046443354 0.071571008 -0.075468736 -380.44199 0 104002 -380.44199 -380.44199 -0.066327139 -0.085308523 -0.15737231 0.043699414 -380.44199 0 Loop time of 0.393921 on 1 procs for 166 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 = -380.441978755 -380.441994688 -380.441994688 Force two-norm initial, final = 0.0873523 0.000172666 Force max component initial, final = 0.0629959 0.00013745 Final line search alpha, max atom move = 1 0.00013745 Iterations, force evaluations = 166 332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36182 | 0.36182 | 0.36182 | 0.0 | 91.85 Neigh | 0.006366 | 0.006366 | 0.006366 | 0.0 | 1.62 Comm | 0.0067782 | 0.0067782 | 0.0067782 | 0.0 | 1.72 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.04 Other | | 0.01872 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 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 : 104002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104002 -380.45018 -380.45018 -8.8537061 75.240616 -40.91941 -60.882324 -380.45018 0 104100 -380.45019 -380.45019 -0.56519246 -0.66109388 -0.68924845 -0.34523506 -380.45019 0 104200 -380.45019 -380.45019 -0.38529501 -0.51527164 -0.38080102 -0.25981239 -380.45019 0 104300 -380.45019 -380.45019 -0.0099494953 -0.0014524071 0.004390908 -0.032786987 -380.45019 0 104400 -380.45019 -380.45019 2.2829491e-05 4.1298128e-05 -4.4075909e-05 7.1266254e-05 -380.45019 0 104463 -380.45019 -380.45019 -0.00031843293 -0.0010085568 -0.00029357954 0.00034683756 -380.45019 0 Loop time of 0.999628 on 1 procs for 461 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 = -380.450176334 -380.450194125 -380.450194125 Force two-norm initial, final = 0.0924516 1.00499e-06 Force max component initial, final = 0.0657143 8.80806e-07 Final line search alpha, max atom move = 1 8.80806e-07 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92182 | 0.92182 | 0.92182 | 0.0 | 92.22 Neigh | 0.0038106 | 0.0038106 | 0.0038106 | 0.0 | 0.38 Comm | 0.017982 | 0.017982 | 0.017982 | 0.0 | 1.80 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.05 Other | | 0.0554 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 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 : 104463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104463 -380.45873 -380.45873 -10.283503 77.637845 -43.783852 -64.704501 -380.45873 0 104500 -380.45875 -380.45875 -10.775085 -14.153706 -9.528806 -8.6427414 -380.45875 0 104600 -380.45875 -380.45875 0.15122646 0.13370602 0.32433381 -0.0043604652 -380.45875 0 104700 -380.45875 -380.45875 0.018857511 0.0078106199 0.037297036 0.011464877 -380.45875 0 104800 -380.45875 -380.45875 0.0050488553 0.0074954292 -0.0014515709 0.0091027077 -380.45875 0 104900 -380.45875 -380.45875 -4.7376601e-06 -6.7066439e-06 -6.3443374e-05 5.5937038e-05 -380.45875 0 105000 -380.45875 -380.45875 5.5847715e-08 -2.1198142e-06 1.7860499e-06 5.0130739e-07 -380.45875 0 105100 -380.45875 -380.45875 2.7841811e-08 1.7362163e-08 7.2298509e-08 -6.1352396e-09 -380.45875 0 105146 -380.45875 -380.45875 2.0654843e-09 3.1171613e-09 8.3303599e-09 -5.2510682e-09 -380.45875 0 Loop time of 1.6884 on 1 procs for 683 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 = -380.458729975 -380.458749536 -380.458749536 Force two-norm initial, final = 0.096913 1.07976e-11 Force max component initial, final = 0.0678072 7.27565e-12 Final line search alpha, max atom move = 1 7.27565e-12 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5123 | 1.5123 | 1.5123 | 0.0 | 89.57 Neigh | 0.0066957 | 0.0066957 | 0.0066957 | 0.0 | 0.40 Comm | 0.05863 | 0.05863 | 0.05863 | 0.0 | 3.47 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.04 Other | | 0.1099 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105146 -380.4676 -380.4676 -12.115141 78.910207 -46.83157 -68.424059 -380.4676 0 105200 -380.46762 -380.46762 -1.8432915 -1.7689911 -1.3074559 -2.4534276 -380.46762 0 105300 -380.46762 -380.46762 -0.17907489 -0.12541644 -0.21366761 -0.19814063 -380.46762 0 105400 -380.46762 -380.46762 -9.0073512e-05 -0.00031408809 -0.00062475702 0.00066862457 -380.46762 0 105500 -380.46762 -380.46762 1.00955e-07 -1.9796378e-05 9.0318292e-06 1.1067414e-05 -380.46762 0 105501 -380.46762 -380.46762 -8.1008279e-05 -8.138273e-05 -7.8639153e-05 -8.3002953e-05 -380.46762 0 Loop time of 0.74796 on 1 procs for 355 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 = -380.46759648 -380.467617825 -380.467617825 Force two-norm initial, final = 0.100733 1.27653e-07 Force max component initial, final = 0.0689176 7.24941e-08 Final line search alpha, max atom move = 1 7.24941e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66771 | 0.66771 | 0.66771 | 0.0 | 89.27 Neigh | 0.023999 | 0.023999 | 0.023999 | 0.0 | 3.21 Comm | 0.014072 | 0.014072 | 0.014072 | 0.0 | 1.88 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.05 Other | | 0.04171 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105501 -380.47673 -380.47673 -14.318774 78.890816 -49.878289 -71.968849 -380.47673 0 105600 -380.47676 -380.47676 0.76612966 1.0669413 0.20410615 1.0273415 -380.47676 0 105700 -380.47676 -380.47676 -0.019149553 -0.031109137 -0.013181431 -0.013158092 -380.47676 0 105800 -380.47676 -380.47676 -0.00045648635 -0.00048592694 -0.00013758308 -0.00074594901 -380.47676 0 105900 -380.47676 -380.47676 2.0046005e-07 1.3603909e-05 -1.3049269e-05 4.6740237e-08 -380.47676 0 106000 -380.47676 -380.47676 1.8122853e-09 6.229659e-10 1.1088777e-08 -6.274887e-09 -380.47676 0 106096 -380.47676 -380.47676 -5.0463084e-10 -1.269881e-09 -3.6569122e-10 1.2167968e-10 -380.47676 0 Loop time of 1.79054 on 1 procs for 595 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 = -380.47673385 -380.476756919 -380.476756919 Force two-norm initial, final = 0.103749 1.683e-12 Force max component initial, final = 0.0688996 1.10898e-12 Final line search alpha, max atom move = 1 1.10898e-12 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6344 | 1.6344 | 1.6344 | 0.0 | 91.28 Neigh | 0.0052485 | 0.0052485 | 0.0052485 | 0.0 | 0.29 Comm | 0.023061 | 0.023061 | 0.023061 | 0.0 | 1.29 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.04 Other | | 0.127 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 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 : 106096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106096 -380.4861 -380.4861 -17.036519 77.403174 -52.932314 -75.580418 -380.4861 0 106100 -380.48611 -380.48611 54.1029 92.080875 31.498056 38.729771 -380.48611 0 106200 -380.48613 -380.48613 0.4630615 -1.2161745 0.1738205 2.4315385 -380.48613 0 106300 -380.48613 -380.48613 0.32505173 0.70243724 1.1472288 -0.87451086 -380.48613 0 106400 -380.48613 -380.48613 0.26685788 -0.028249478 0.21606965 0.61275346 -380.48613 0 106500 -380.48613 -380.48613 -0.0044856631 -0.028483514 0.025236885 -0.01021036 -380.48613 0 106573 -380.48613 -380.48613 0.00067583721 -0.0078655144 0.0070771059 0.0028159201 -380.48613 0 Loop time of 1.25338 on 1 procs for 477 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 = -380.486101848 -380.486126666 -380.486126666 Force two-norm initial, final = 0.106056 1.16344e-05 Force max component initial, final = 0.0675993 6.86877e-06 Final line search alpha, max atom move = 1 6.86877e-06 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1654 | 1.1654 | 1.1654 | 0.0 | 92.98 Neigh | 0.010052 | 0.010052 | 0.010052 | 0.0 | 0.80 Comm | 0.019009 | 0.019009 | 0.019009 | 0.0 | 1.52 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.04 Other | | 0.05821 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 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 : 106573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106573 -380.49566 -380.49566 -20.347008 74.194536 -56.051995 -79.183565 -380.49566 0 106600 -380.49569 -380.49569 1.8351066 -1.0899194 3.4780775 3.1171617 -380.49569 0 106700 -380.49569 -380.49569 0.074070668 0.013459197 0.13161152 0.077141286 -380.49569 0 106800 -380.49569 -380.49569 0.0068415963 -0.010516647 0.0052935301 0.025747906 -380.49569 0 106900 -380.49569 -380.49569 -0.011143689 -0.011294609 -0.011373023 -0.010763434 -380.49569 0 106926 -380.49569 -380.49569 1.8754438e-05 -0.00018765113 0.0021071754 -0.0018632609 -380.49569 0 Loop time of 0.649001 on 1 procs for 353 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.495663342 -380.495689907 -380.495689907 Force two-norm initial, final = 0.107603 2.47646e-06 Force max component initial, final = 0.069153 1.84027e-06 Final line search alpha, max atom move = 1 1.84027e-06 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57826 | 0.57826 | 0.57826 | 0.0 | 89.10 Neigh | 0.012211 | 0.012211 | 0.012211 | 0.0 | 1.88 Comm | 0.014602 | 0.014602 | 0.014602 | 0.0 | 2.25 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.06 Other | | 0.04348 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 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 : 106926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106926 -380.50539 -380.50539 -24.406317 69.019336 -59.323838 -82.91445 -380.50539 0 107000 -380.50541 -380.50541 1.0092024 1.6223635 2.848838 -1.4435943 -380.50541 0 107100 -380.50541 -380.50541 0.99281591 0.96695958 0.93501916 1.076469 -380.50541 0 107200 -380.50541 -380.50541 0.19852488 0.18398968 0.1569368 0.25464816 -380.50541 0 107300 -380.50541 -380.50541 -0.0021515972 0.0013445608 -0.00072240405 -0.0070769483 -380.50541 0 107343 -380.50541 -380.50541 -0.00080134151 -0.0010472044 -0.00031731587 -0.0010395043 -380.50541 0 Loop time of 1.11845 on 1 procs for 417 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 = -380.505385329 -380.505413735 -380.505413735 Force two-norm initial, final = 0.108542 1.3416e-06 Force max component initial, final = 0.0724099 9.14463e-07 Final line search alpha, max atom move = 1 9.14463e-07 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0086 | 1.0086 | 1.0086 | 0.0 | 90.18 Neigh | 0.010335 | 0.010335 | 0.010335 | 0.0 | 0.92 Comm | 0.032972 | 0.032972 | 0.032972 | 0.0 | 2.95 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.01 Modify | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.04 Other | | 0.06598 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 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 : 107343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107343 -380.51524 -380.51524 -29.401104 61.494861 -62.750009 -86.948165 -380.51524 0 107400 -380.51527 -380.51527 -0.21663762 -2.9174224 1.722178 0.54533156 -380.51527 0 107500 -380.51527 -380.51527 -0.40012646 -1.78543 -0.11925913 0.70430969 -380.51527 0 107600 -380.51527 -380.51527 -0.10505278 -0.077079413 -0.47214139 0.23406246 -380.51527 0 107700 -380.51527 -380.51527 0.13181616 0.082001508 0.20754866 0.10589829 -380.51527 0 107800 -380.51527 -380.51527 0.00088436637 -0.0024443731 -0.00070238008 0.0057998523 -380.51527 0 107900 -380.51527 -380.51527 1.9861071e-05 -0.00010785888 6.8889287e-05 9.8552809e-05 -380.51527 0 108000 -380.51527 -380.51527 9.7212317e-07 -3.4216771e-06 7.91716e-06 -1.5791133e-06 -380.51527 0 108100 -380.51527 -380.51527 1.1175318e-08 1.1546103e-08 9.0566292e-09 1.2923221e-08 -380.51527 0 108101 -380.51527 -380.51527 -4.5674675e-09 -4.0766583e-08 2.5699505e-08 1.3646759e-09 -380.51527 0 Loop time of 2.62538 on 1 procs for 758 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.515240328 -380.515270798 -380.515270798 Force two-norm initial, final = 0.109071 4.44917e-11 Force max component initial, final = 0.0759309 3.55983e-11 Final line search alpha, max atom move = 1 3.55983e-11 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3869 | 2.3869 | 2.3869 | 0.0 | 90.92 Neigh | 0.0069232 | 0.0069232 | 0.0069232 | 0.0 | 0.26 Comm | 0.065451 | 0.065451 | 0.065451 | 0.0 | 2.49 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00092387 | 0.00092387 | 0.00092387 | 0.0 | 0.04 Other | | 0.165 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108101 -380.52521 -380.52521 -35.369001 51.322021 -66.318188 -91.110837 -380.52521 0 108200 -380.52524 -380.52524 0.84695084 0.84098463 0.92346344 0.77640446 -380.52524 0 108300 -380.52524 -380.52524 0.0033554182 8.8970675e-05 0.0022272917 0.0077499921 -380.52524 0 108400 -380.52524 -380.52524 -0.00010626111 0.00025261646 0.00027276083 -0.00084416061 -380.52524 0 108500 -380.52524 -380.52524 -4.9601956e-06 -4.4742606e-06 -4.4457585e-06 -5.9605677e-06 -380.52524 0 108600 -380.52524 -380.52524 3.3596247e-09 -1.1613169e-07 6.1281863e-08 6.4928696e-08 -380.52524 0 108693 -380.52524 -380.52524 1.6357471e-09 2.7724358e-09 1.9936445e-09 1.4116112e-10 -380.52524 0 Loop time of 2.10155 on 1 procs for 592 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.525208225 -380.525241026 -380.525241026 Force two-norm initial, final = 0.109379 3.46421e-12 Force max component initial, final = 0.0795641 2.4209e-12 Final line search alpha, max atom move = 1 2.4209e-12 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9012 | 1.9012 | 1.9012 | 0.0 | 90.47 Neigh | 0.018318 | 0.018318 | 0.018318 | 0.0 | 0.87 Comm | 0.029058 | 0.029058 | 0.029058 | 0.0 | 1.38 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.04 Other | | 0.1521 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 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 : 108693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108693 -380.53528 -380.53528 -42.083515 39.192841 -70.102534 -95.340851 -380.53528 0 108700 -380.5353 -380.5353 -13.611815 -9.7554728 -41.110071 10.0301 -380.5353 0 108800 -380.53531 -380.53531 -0.14021457 0.12907706 -0.84401838 0.2942976 -380.53531 0 108900 -380.53531 -380.53531 0.17922533 0.20800469 0.21451407 0.11515722 -380.53531 0 109000 -380.53531 -380.53531 0.015104542 -0.044639066 0.026550773 0.063401917 -380.53531 0 109035 -380.53531 -380.53531 -0.011839038 0.010364304 0.017453344 -0.063334762 -380.53531 0 Loop time of 1.36132 on 1 procs for 342 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 = -380.535276735 -380.535311925 -380.535311925 Force two-norm initial, final = 0.110229 7.01348e-05 Force max component initial, final = 0.0832556 5.53072e-05 Final line search alpha, max atom move = 1 5.53072e-05 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.169 | 1.169 | 1.169 | 0.0 | 85.87 Neigh | 0.024409 | 0.024409 | 0.024409 | 0.0 | 1.79 Comm | 0.043779 | 0.043779 | 0.043779 | 0.0 | 3.22 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00043154 | 0.00043154 | 0.00043154 | 0.0 | 0.03 Other | | 0.1236 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 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 : 109035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109035 -380.54544 -380.54544 -48.556963 27.160993 -73.749911 -99.081973 -380.54544 0 109100 -380.54547 -380.54547 -0.78097818 -1.1950677 1.6093942 -2.7572611 -380.54547 0 109200 -380.54547 -380.54547 -0.020766782 -0.020328354 0.088162452 -0.13013444 -380.54547 0 109300 -380.54547 -380.54547 0.0019048408 -0.016128838 0.0069147671 0.014928593 -380.54547 0 109400 -380.54547 -380.54547 -0.0054207648 -0.014914852 -0.00073361607 -0.00061382622 -380.54547 0 109500 -380.54547 -380.54547 -4.1477244e-06 -4.3439663e-06 -4.3880277e-06 -3.7111792e-06 -380.54547 0 109600 -380.54547 -380.54547 2.4869915e-08 3.347051e-08 2.9672737e-08 1.1466497e-08 -380.54547 0 109700 -380.54547 -380.54547 5.3033539e-09 -1.2755365e-09 4.7183211e-09 1.2467277e-08 -380.54547 0 109709 -380.54547 -380.54547 4.2005722e-09 3.5532157e-09 7.8701299e-10 8.261488e-09 -380.54547 0 Loop time of 1.57806 on 1 procs for 674 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 = -380.54543551 -380.545472781 -380.545472781 Force two-norm initial, final = 0.111898 8.06049e-12 Force max component initial, final = 0.0865196 7.21409e-12 Final line search alpha, max atom move = 1 7.21409e-12 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3859 | 1.3859 | 1.3859 | 0.0 | 87.82 Neigh | 0.045755 | 0.045755 | 0.045755 | 0.0 | 2.90 Comm | 0.02727 | 0.02727 | 0.02727 | 0.0 | 1.73 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.04 Other | | 0.1183 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 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 : 109709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109709 -380.55567 -380.55567 -54.835322 15.145618 -77.418827 -102.23276 -380.55567 0 109800 -380.55571 -380.55571 -0.1573482 -0.33777126 -0.22469041 0.090417087 -380.55571 0 109900 -380.55571 -380.55571 0.049261872 0.25010783 0.21245742 -0.31477964 -380.55571 0 110000 -380.55571 -380.55571 -0.098103912 -0.044964621 -0.071426566 -0.17792055 -380.55571 0 110100 -380.55571 -380.55571 0.018702122 0.046056688 -0.025682388 0.035732067 -380.55571 0 110200 -380.55571 -380.55571 -0.0025546578 -0.0028075022 -0.0036248014 -0.0012316698 -380.55571 0 110300 -380.55571 -380.55571 -1.260585e-06 1.036888e-08 5.000084e-07 -4.2921323e-06 -380.55571 0 110400 -380.55571 -380.55571 6.773535e-09 7.8100461e-08 -4.2560458e-08 -1.5219398e-08 -380.55571 0 110447 -380.55571 -380.55571 2.8824534e-09 5.1012343e-09 7.3616664e-09 -3.8155406e-09 -380.55571 0 Loop time of 1.78398 on 1 procs for 738 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.555672482 -380.55571128 -380.55571128 Force two-norm initial, final = 0.114286 8.7362e-12 Force max component initial, final = 0.0892676 6.42796e-12 Final line search alpha, max atom move = 1 6.42796e-12 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6118 | 1.6118 | 1.6118 | 0.0 | 90.35 Neigh | 0.0092187 | 0.0092187 | 0.0092187 | 0.0 | 0.52 Comm | 0.042432 | 0.042432 | 0.042432 | 0.0 | 2.38 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.01 Modify | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.04 Other | | 0.1196 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 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 : 110447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110447 -380.56597 -380.56597 -61.064478 2.8784738 -81.102018 -104.96989 -380.56597 0 110500 -380.56601 -380.56601 -7.2187625 -4.1827383 -8.0764531 -9.397096 -380.56601 0 110600 -380.56601 -380.56601 0.36950082 0.23733978 0.46419809 0.40696461 -380.56601 0 110700 -380.56601 -380.56601 0.12090554 0.074111219 0.18270102 0.10590438 -380.56601 0 110800 -380.56601 -380.56601 0.0026189171 -0.14247976 0.39831945 -0.24798294 -380.56601 0 110866 -380.56601 -380.56601 -0.009749849 -0.011703751 -0.019237356 0.00169156 -380.56601 0 Loop time of 0.832075 on 1 procs for 419 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 = -380.565974774 -380.566014712 -380.566014712 Force two-norm initial, final = 0.117425 2.47693e-05 Force max component initial, final = 0.0916538 1.67966e-05 Final line search alpha, max atom move = 1 1.67966e-05 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75754 | 0.75754 | 0.75754 | 0.0 | 91.04 Neigh | 0.0079479 | 0.0079479 | 0.0079479 | 0.0 | 0.96 Comm | 0.016368 | 0.016368 | 0.016368 | 0.0 | 1.97 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.05 Other | | 0.04969 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110866 -380.57633 -380.57633 -66.318524 -7.8200078 -84.640184 -106.49538 -380.57633 0 110900 -380.57636 -380.57636 -2.7307493 -1.3698203 3.6019088 -10.424337 -380.57636 0 111000 -380.57637 -380.57637 -0.032403767 -0.062561231 0.00110949 -0.03575956 -380.57637 0 111100 -380.57637 -380.57637 -0.0098820121 0.0011918795 -0.030515245 -0.00032267119 -380.57637 0 111200 -380.57637 -380.57637 -9.5554875e-05 0.00013636092 -0.00022625125 -0.00019677429 -380.57637 0 111300 -380.57637 -380.57637 4.8457153e-08 6.572623e-08 3.0184471e-08 4.9460756e-08 -380.57637 0 111390 -380.57637 -380.57637 1.0221791e-08 8.0682187e-09 9.20004e-09 1.3397114e-08 -380.57637 0 Loop time of 1.51052 on 1 procs for 524 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 = -380.576327113 -380.576367228 -380.576367228 Force two-norm initial, final = 0.120539 1.59945e-11 Force max component initial, final = 0.0929815 1.1697e-11 Final line search alpha, max atom move = 1 1.1697e-11 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.322 | 1.322 | 1.322 | 0.0 | 87.52 Neigh | 0.0053558 | 0.0053558 | 0.0053558 | 0.0 | 0.35 Comm | 0.020386 | 0.020386 | 0.020386 | 0.0 | 1.35 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.01 Modify | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.04 Other | | 0.162 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111390 -380.5867 -380.5867 -69.872545 -15.63509 -87.669368 -106.31318 -380.5867 0 111400 -380.58673 -380.58673 12.461438 66.159984 -19.41188 -9.3637888 -380.58673 0 111500 -380.58674 -380.58674 0.98075601 0.73061691 1.5759429 0.63570817 -380.58674 0 111600 -380.58674 -380.58674 -0.093836173 0.064009468 -0.40260412 0.057086134 -380.58674 0 111700 -380.58674 -380.58674 -0.026124961 0.18116572 0.12288177 -0.38242237 -380.58674 0 111800 -380.58674 -380.58674 0.0019011063 0.0037606438 0.0035620689 -0.0016193938 -380.58674 0 111900 -380.58674 -380.58674 3.9893789e-05 6.528379e-05 0.00016858948 -0.0001141919 -380.58674 0 112000 -380.58674 -380.58674 4.584142e-05 4.5043986e-05 5.3070917e-05 3.9409357e-05 -380.58674 0 112100 -380.58674 -380.58674 4.5218239e-06 4.7587314e-06 4.4482936e-06 4.3584466e-06 -380.58674 0 112200 -380.58674 -380.58674 2.1141779e-08 8.9937047e-09 3.2914184e-08 2.1517447e-08 -380.58674 0 112245 -380.58674 -380.58674 -1.7054429e-09 -5.6624074e-10 -2.7366751e-09 -1.8134128e-09 -380.58674 0 Loop time of 1.64219 on 1 procs for 855 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 = -380.58670402 -380.586742755 -380.586742755 Force two-norm initial, final = 0.122588 4.42189e-12 Force max component initial, final = 0.0928179 2.38923e-12 Final line search alpha, max atom move = 1 2.38923e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4991 | 1.4991 | 1.4991 | 0.0 | 91.29 Neigh | 0.0031741 | 0.0031741 | 0.0031741 | 0.0 | 0.19 Comm | 0.033556 | 0.033556 | 0.033556 | 0.0 | 2.04 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.02 Modify | 0.0008924 | 0.0008924 | 0.0008924 | 0.0 | 0.05 Other | | 0.1052 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 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 : 112245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112245 -380.59707 -380.59707 -72.328995 -21.18984 -90.553183 -105.24396 -380.59707 0 112300 -380.5971 -380.5971 10.485841 10.337921 17.037226 4.0823748 -380.5971 0 112400 -380.59711 -380.59711 -0.19534858 -0.25600078 0.17314228 -0.50318725 -380.59711 0 112500 -380.59711 -380.59711 -0.40987617 -0.33574748 -0.3820173 -0.51186374 -380.59711 0 112600 -380.59711 -380.59711 0.067072787 0.055855838 0.045182114 0.10018041 -380.59711 0 112700 -380.59711 -380.59711 0.0076567226 0.035042322 -0.027667937 0.015595783 -380.59711 0 112800 -380.59711 -380.59711 0.013215064 0.01488416 0.010937414 0.013823618 -380.59711 0 112900 -380.59711 -380.59711 0.0012282993 0.0045892218 0.0043144542 -0.005218778 -380.59711 0 113000 -380.59711 -380.59711 -9.2828912e-06 -0.00023660515 0.00065123869 -0.00044248222 -380.59711 0 113100 -380.59711 -380.59711 1.1129784e-07 2.2726131e-07 -6.7847811e-08 1.7448001e-07 -380.59711 0 113131 -380.59711 -380.59711 2.1808212e-08 -8.4849538e-08 -4.8152529e-08 1.984267e-07 -380.59711 0 Loop time of 2.28018 on 1 procs for 886 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 = -380.597068733 -380.597105817 -380.597105817 Force two-norm initial, final = 0.124041 1.9914e-10 Force max component initial, final = 0.0918798 1.73227e-10 Final line search alpha, max atom move = 1 1.73227e-10 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0613 | 2.0613 | 2.0613 | 0.0 | 90.40 Neigh | 0.004231 | 0.004231 | 0.004231 | 0.0 | 0.19 Comm | 0.046901 | 0.046901 | 0.046901 | 0.0 | 2.06 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.00097346 | 0.00097346 | 0.00097346 | 0.0 | 0.04 Other | | 0.1666 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 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 : 113131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113131 -380.60738 -380.60738 -73.357262 -24.560319 -92.916987 -102.59448 -380.60738 0 113200 -380.60741 -380.60741 2.04674 5.6478849 1.4283954 -0.93606044 -380.60741 0 113300 -380.60741 -380.60741 0.76824222 0.22679672 0.02535766 2.0525723 -380.60741 0 113400 -380.60741 -380.60741 0.17990672 0.82769348 0.15812262 -0.44609595 -380.60741 0 113500 -380.60741 -380.60741 0.11618696 -0.24861461 -0.021141172 0.61831666 -380.60741 0 113600 -380.60741 -380.60741 0.041771764 0.13627058 -0.056778986 0.045823694 -380.60741 0 113700 -380.60741 -380.60741 0.0062954409 0.010545917 -0.0075241413 0.015864547 -380.60741 0 113800 -380.60741 -380.60741 0.00061083517 0.0013036885 0.00033733081 0.00019148619 -380.60741 0 113900 -380.60741 -380.60741 2.4100992e-08 -6.8629089e-06 -7.6600627e-06 1.4595275e-05 -380.60741 0 114000 -380.60741 -380.60741 -6.225645e-09 -8.826658e-09 4.2526543e-08 -5.237682e-08 -380.60741 0 114041 -380.60741 -380.60741 -1.1073237e-10 -1.385883e-10 -2.3697154e-09 2.1761066e-09 -380.60741 0 Loop time of 2.14706 on 1 procs for 910 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 = -380.607378663 -380.607413 -380.607413 Force two-norm initial, final = 0.124032 3.73947e-12 Force max component initial, final = 0.0895622 2.06865e-12 Final line search alpha, max atom move = 1 2.06865e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9798 | 1.9798 | 1.9798 | 0.0 | 92.21 Neigh | 0.0062127 | 0.0062127 | 0.0062127 | 0.0 | 0.29 Comm | 0.045326 | 0.045326 | 0.045326 | 0.0 | 2.11 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.01 Modify | 0.0010004 | 0.0010004 | 0.0010004 | 0.0 | 0.05 Other | | 0.1145 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 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 : 114041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114041 -380.61758 -380.61758 -73.312982 -25.963558 -95.041069 -98.934318 -380.61758 0 114100 -380.61761 -380.61761 2.909018 3.0675781 3.2263849 2.4330911 -380.61761 0 114200 -380.61761 -380.61761 0.24080093 0.14562516 0.14632431 0.4304533 -380.61761 0 114300 -380.61761 -380.61761 0.026068603 0.054938864 0.019266575 0.0040003708 -380.61761 0 114400 -380.61761 -380.61761 0.0023996184 0.0021324913 0.0026096816 0.0024566823 -380.61761 0 114480 -380.61761 -380.61761 1.3611324e-07 -4.6109868e-06 9.4107933e-08 4.9252186e-06 -380.61761 0 Loop time of 0.931315 on 1 procs for 439 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 = -380.61758411 -380.617614836 -380.617614836 Force two-norm initial, final = 0.123059 6.18129e-09 Force max component initial, final = 0.0863625 4.29927e-09 Final line search alpha, max atom move = 1 4.29927e-09 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85616 | 0.85616 | 0.85616 | 0.0 | 91.93 Neigh | 0.0029659 | 0.0029659 | 0.0029659 | 0.0 | 0.32 Comm | 0.01784 | 0.01784 | 0.01784 | 0.0 | 1.92 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.06 Other | | 0.05372 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 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 : 114480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114480 -380.62763 -380.62763 -72.558205 -25.788603 -97.000307 -94.885704 -380.62763 0 114500 -380.62765 -380.62765 -2.9736936 -6.8564785 -1.0127733 -1.051829 -380.62765 0 114600 -380.62766 -380.62766 0.57605403 0.3114275 -0.044849905 1.4615845 -380.62766 0 114700 -380.62766 -380.62766 -0.20461091 -0.41037048 -0.28440598 0.080943723 -380.62766 0 114800 -380.62766 -380.62766 0.080986064 0.040130686 0.0072583716 0.19556913 -380.62766 0 114900 -380.62766 -380.62766 0.036416433 0.037750691 0.0024060392 0.069092568 -380.62766 0 115000 -380.62766 -380.62766 0.00013939413 1.3309205e-05 0.00021259157 0.00019228162 -380.62766 0 115100 -380.62766 -380.62766 1.5709103e-06 -8.0266174e-06 8.3724268e-06 4.3669214e-06 -380.62766 0 115200 -380.62766 -380.62766 -2.9333458e-08 -2.2787542e-08 -3.3519101e-08 -3.1693731e-08 -380.62766 0 115300 -380.62766 -380.62766 -1.3066422e-08 2.378005e-08 -5.0434318e-08 -1.2544999e-08 -380.62766 0 115333 -380.62766 -380.62766 3.5025857e-09 -2.1771711e-09 2.3446119e-10 1.2450467e-08 -380.62766 0 Loop time of 2.60609 on 1 procs for 853 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 = -380.627630134 -380.627657413 -380.627657413 Force two-norm initial, final = 0.121607 1.20287e-11 Force max component initial, final = 0.0846699 1.08676e-11 Final line search alpha, max atom move = 1 1.08676e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3412 | 2.3412 | 2.3412 | 0.0 | 89.84 Neigh | 0.0087626 | 0.0087626 | 0.0087626 | 0.0 | 0.34 Comm | 0.039405 | 0.039405 | 0.039405 | 0.0 | 1.51 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.0010595 | 0.0010595 | 0.0010595 | 0.0 | 0.04 Other | | 0.2154 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 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 : 115333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115333 -380.63746 -380.63746 -71.169933 -24.437181 -98.586045 -90.486573 -380.63746 0 115400 -380.63748 -380.63748 -0.74695497 -0.50763082 -0.80733008 -0.92590402 -380.63748 0 115500 -380.63748 -380.63748 -0.19447201 -0.22645921 -0.30436417 -0.052592637 -380.63748 0 115600 -380.63748 -380.63748 0.040637517 0.078090837 0.11436658 -0.070544864 -380.63748 0 115700 -380.63748 -380.63748 -0.0066190226 -0.025968646 0.011507629 -0.0053960509 -380.63748 0 115800 -380.63748 -380.63748 -0.0025937553 -0.0028176915 -0.0021193235 -0.0028442511 -380.63748 0 115900 -380.63748 -380.63748 -3.7932436e-06 -2.6243837e-05 1.6365199e-05 -1.5010925e-06 -380.63748 0 116000 -380.63748 -380.63748 6.3475733e-08 4.6419023e-08 7.8250499e-08 6.5757677e-08 -380.63748 0 116019 -380.63748 -380.63748 -1.3345269e-07 -7.0510531e-08 -2.0484555e-07 -1.2500199e-07 -380.63748 0 Loop time of 1.67706 on 1 procs for 686 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 = -380.637461056 -380.637484848 -380.637484848 Force two-norm initial, final = 0.119649 2.19557e-10 Force max component initial, final = 0.0860498 1.78795e-10 Final line search alpha, max atom move = 1 1.78795e-10 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5096 | 1.5096 | 1.5096 | 0.0 | 90.01 Neigh | 0.027559 | 0.027559 | 0.027559 | 0.0 | 1.64 Comm | 0.043323 | 0.043323 | 0.043323 | 0.0 | 2.58 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.01 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.04 Other | | 0.09571 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 116019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116019 -380.64702 -380.64702 -69.062542 -21.881658 -99.842368 -85.4636 -380.64702 0 116100 -380.64704 -380.64704 3.3340269 1.3653252 5.5634905 3.073265 -380.64704 0 116200 -380.64704 -380.64704 1.3787138 1.7886276 0.43516442 1.9123494 -380.64704 0 116300 -380.64704 -380.64704 0.46625872 0.43895659 0.29226183 0.66755775 -380.64704 0 116400 -380.64704 -380.64704 -0.064923254 -0.04669355 -0.09790981 -0.050166401 -380.64704 0 116500 -380.64704 -380.64704 -0.0013124026 -0.0011156476 -0.0010631256 -0.0017584346 -380.64704 0 116600 -380.64704 -380.64704 -2.0356695e-07 -1.3071903e-07 1.711394e-07 -6.5112122e-07 -380.64704 0 116700 -380.64704 -380.64704 -1.7430002e-08 -1.2977512e-08 -2.0794034e-08 -1.851846e-08 -380.64704 0 116762 -380.64704 -380.64704 -8.9233019e-09 3.8585383e-09 -1.1360248e-08 -1.9268196e-08 -380.64704 0 Loop time of 2.82751 on 1 procs for 743 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 = -380.647021111 -380.647041898 -380.647041898 Force two-norm initial, final = 0.117073 2.22311e-11 Force max component initial, final = 0.0871422 1.68168e-11 Final line search alpha, max atom move = 1 1.68168e-11 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5466 | 2.5466 | 2.5466 | 0.0 | 90.07 Neigh | 0.006427 | 0.006427 | 0.006427 | 0.0 | 0.23 Comm | 0.030941 | 0.030941 | 0.030941 | 0.0 | 1.09 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00088072 | 0.00088072 | 0.00088072 | 0.0 | 0.03 Other | | 0.2425 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 116762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116762 -380.65626 -380.65626 -66.481417 -18.54756 -100.64942 -80.247267 -380.65626 0 116800 -380.65627 -380.65627 -1.1749496 -3.246503 1.0273127 -1.3056585 -380.65627 0 116900 -380.65628 -380.65628 -0.069145289 -0.34816831 -0.16119574 0.30192818 -380.65628 0 117000 -380.65628 -380.65628 -0.056771232 -0.1178036 -0.030706667 -0.021803426 -380.65628 0 117100 -380.65628 -380.65628 -0.026223017 -0.014905362 -0.036014753 -0.027748937 -380.65628 0 117200 -380.65628 -380.65628 -2.5441524e-05 -2.450573e-05 -2.0137703e-05 -3.1681138e-05 -380.65628 0 117300 -380.65628 -380.65628 -4.3093435e-09 -3.8576586e-08 -4.1736092e-08 6.7384648e-08 -380.65628 0 117400 -380.65628 -380.65628 3.1585875e-09 -4.4797032e-09 1.4025105e-08 -6.9639139e-11 -380.65628 0 117408 -380.65628 -380.65628 7.7327229e-10 4.8231484e-10 2.1746686e-10 1.6200352e-09 -380.65628 0 Loop time of 1.80232 on 1 procs for 646 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 = -380.656257265 -380.656275117 -380.656275117 Force two-norm initial, final = 0.114172 1.97424e-12 Force max component initial, final = 0.0878425 1.41386e-12 Final line search alpha, max atom move = 1 1.41386e-12 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6171 | 1.6171 | 1.6171 | 0.0 | 89.73 Neigh | 0.019464 | 0.019464 | 0.019464 | 0.0 | 1.08 Comm | 0.044258 | 0.044258 | 0.044258 | 0.0 | 2.46 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.01 Modify | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 0.04 Other | | 0.1205 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 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 : 117408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117408 -380.66512 -380.66512 -63.624617 -14.493145 -101.2097 -75.171004 -380.66512 0 117500 -380.66513 -380.66513 0.07605674 -0.27602507 -1.4283585 1.9325538 -380.66513 0 117600 -380.66513 -380.66513 0.31339017 0.21662638 0.41008296 0.31346116 -380.66513 0 117700 -380.66513 -380.66513 0.16142065 0.22188807 0.11844688 0.143927 -380.66513 0 117800 -380.66513 -380.66513 0.0097871865 0.015896133 0.0014194646 0.012045962 -380.66513 0 117900 -380.66513 -380.66513 0.0035091244 0.0043871198 0.00086043101 0.0052798223 -380.66513 0 118000 -380.66513 -380.66513 0.000547258 -7.4152184e-05 0.00084172632 0.00087419985 -380.66513 0 118100 -380.66513 -380.66513 9.5806899e-06 6.0042059e-06 1.1117912e-05 1.1619952e-05 -380.66513 0 118200 -380.66513 -380.66513 -7.2048056e-08 -4.7852252e-08 -7.5300019e-08 -9.2991897e-08 -380.66513 0 118262 -380.66513 -380.66513 2.8858627e-09 4.8324803e-09 2.406427e-09 1.418681e-09 -380.66513 0 Loop time of 2.9276 on 1 procs for 854 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 = -380.665118562 -380.665133943 -380.665133943 Force two-norm initial, final = 0.111313 5.36871e-12 Force max component initial, final = 0.0883276 4.21714e-12 Final line search alpha, max atom move = 1 4.21714e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6847 | 2.6847 | 2.6847 | 0.0 | 91.70 Neigh | 0.004406 | 0.004406 | 0.004406 | 0.0 | 0.15 Comm | 0.051733 | 0.051733 | 0.051733 | 0.0 | 1.77 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.01 Modify | 0.0010445 | 0.0010445 | 0.0010445 | 0.0 | 0.04 Other | | 0.1855 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 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 : 118262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118262 -380.67356 -380.67356 -60.429562 -9.8910887 -101.41938 -69.978218 -380.67356 0 118300 -380.67357 -380.67357 -1.4614127 -5.3585386 3.5761413 -2.6018408 -380.67357 0 118400 -380.67357 -380.67357 0.015016551 0.15086984 0.24033272 -0.3461529 -380.67357 0 118500 -380.67357 -380.67357 -0.0037488586 -0.0022713866 -0.0051142501 -0.0038609392 -380.67357 0 118600 -380.67357 -380.67357 -3.308276e-06 -9.1499764e-06 7.7141814e-05 -7.7916666e-05 -380.67357 0 118700 -380.67357 -380.67357 -2.7174637e-08 2.2252452e-07 -2.6052881e-07 -4.3519627e-08 -380.67357 0 118800 -380.67357 -380.67357 1.150125e-09 3.491965e-09 -1.0856838e-09 1.0440937e-09 -380.67357 0 118839 -380.67357 -380.67357 -8.100543e-09 6.8241264e-09 -1.7555159e-09 -2.937024e-08 -380.67357 0 Loop time of 1.43809 on 1 procs for 577 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 = -380.673558077 -380.673571334 -380.673571334 Force two-norm initial, final = 0.108348 2.65712e-11 Force max component initial, final = 0.0885069 2.56303e-11 Final line search alpha, max atom move = 1 2.56303e-11 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3053 | 1.3053 | 1.3053 | 0.0 | 90.77 Neigh | 0.0039496 | 0.0039496 | 0.0039496 | 0.0 | 0.27 Comm | 0.035019 | 0.035019 | 0.035019 | 0.0 | 2.44 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.04 Other | | 0.09306 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 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 : 118839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118839 -380.68153 -380.68153 -57.013725 -4.7299651 -101.35668 -64.954532 -380.68153 0 118900 -380.68154 -380.68154 0.39401955 1.1105302 0.8400903 -0.76856184 -380.68154 0 119000 -380.68154 -380.68154 -0.22472725 -0.24549414 0.055957072 -0.48464468 -380.68154 0 119100 -380.68154 -380.68154 0.092505145 0.10429231 0.075753196 0.097469933 -380.68154 0 119200 -380.68154 -380.68154 -0.067791709 -0.087816196 -0.10031374 -0.015245193 -380.68154 0 119249 -380.68154 -380.68154 0.00011043042 -0.0010354484 -0.0030873893 0.004454129 -380.68154 0 Loop time of 1.3415 on 1 procs for 410 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 = -380.68153262 -380.681544065 -380.681544065 Force two-norm initial, final = 0.105531 5.34411e-06 Force max component initial, final = 0.0884486 3.88679e-06 Final line search alpha, max atom move = 1 3.88679e-06 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2248 | 1.2248 | 1.2248 | 0.0 | 91.30 Neigh | 0.0028808 | 0.0028808 | 0.0028808 | 0.0 | 0.21 Comm | 0.01599 | 0.01599 | 0.01599 | 0.0 | 1.19 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00046515 | 0.00046515 | 0.00046515 | 0.0 | 0.03 Other | | 0.09723 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 119249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119249 -380.689 -380.689 -53.27813 0.75727155 -100.8805 -59.711162 -380.689 0 119300 -380.68901 -380.68901 -0.053044318 0.42067389 0.17364948 -0.75345632 -380.68901 0 119400 -380.68901 -380.68901 -0.0024179312 0.038231544 -0.1498926 0.10440726 -380.68901 0 119500 -380.68901 -380.68901 -0.00036890143 -0.0010070907 0.0010056429 -0.0011052565 -380.68901 0 119600 -380.68901 -380.68901 -0.00014142626 -0.00013499734 -0.00011004487 -0.00017923658 -380.68901 0 119700 -380.68901 -380.68901 -8.4990788e-09 1.7190238e-08 -2.1669868e-08 -2.1017606e-08 -380.68901 0 119800 -380.68901 -380.68901 -4.0958332e-08 -3.8444139e-08 -3.7757923e-08 -4.6672934e-08 -380.68901 0 119866 -380.68901 -380.68901 2.8395132e-09 2.9499263e-09 -5.8532471e-09 1.142186e-08 -380.68901 0 Loop time of 1.47175 on 1 procs for 617 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 = -380.689002601 -380.689012613 -380.689012613 Force two-norm initial, final = 0.102623 1.18391e-11 Force max component initial, final = 0.0880298 9.96666e-12 Final line search alpha, max atom move = 1 9.96666e-12 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3144 | 1.3144 | 1.3144 | 0.0 | 89.31 Neigh | 0.002521 | 0.002521 | 0.002521 | 0.0 | 0.17 Comm | 0.023977 | 0.023977 | 0.023977 | 0.0 | 1.63 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.04 Other | | 0.1301 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 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 : 119866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119866 -380.69593 -380.69593 -49.319624 6.6435271 -100.06298 -54.539422 -380.69593 0 119900 -380.69594 -380.69594 -1.0903461 2.7072779 2.1186414 -8.0969577 -380.69594 0 120000 -380.69594 -380.69594 -0.033657595 0.22492241 -0.52292657 0.19703137 -380.69594 0 120100 -380.69594 -380.69594 0.028279219 0.051491885 0.014176323 0.019169447 -380.69594 0 120200 -380.69594 -380.69594 6.3069736e-05 3.1024131e-05 0.00015357338 4.6116954e-06 -380.69594 0 120300 -380.69594 -380.69594 -7.5623037e-08 -7.8327842e-08 -7.6575019e-08 -7.196625e-08 -380.69594 0 120390 -380.69594 -380.69594 -6.2154973e-09 -3.4523232e-09 -3.4984817e-09 -1.1695687e-08 -380.69594 0 Loop time of 1.89958 on 1 procs for 524 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 = -380.695933034 -380.695941709 -380.695941709 Force two-norm initial, final = 0.0998756 1.2121e-11 Force max component initial, final = 0.0873134 1.02053e-11 Final line search alpha, max atom move = 1 1.02053e-11 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6739 | 1.6739 | 1.6739 | 0.0 | 88.12 Neigh | 0.002512 | 0.002512 | 0.002512 | 0.0 | 0.13 Comm | 0.037344 | 0.037344 | 0.037344 | 0.0 | 1.97 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.03 Other | | 0.1851 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 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 : 120390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120390 -380.70229 -380.70229 -45.28626 12.977782 -99.163844 -49.67272 -380.70229 0 120400 -380.7023 -380.7023 -1.2369781 0.5322437 -3.9586364 -0.28454148 -380.7023 0 120500 -380.7023 -380.7023 1.1951801 0.69396043 0.65660262 2.2349773 -380.7023 0 120600 -380.7023 -380.7023 0.98258451 0.29901732 0.88092138 1.7678148 -380.7023 0 120700 -380.7023 -380.7023 -0.26487745 -0.058569405 -0.22928699 -0.50677596 -380.7023 0 120800 -380.7023 -380.7023 0.0038705215 0.013574641 -0.021856972 0.019893895 -380.7023 0 120900 -380.7023 -380.7023 0.0015018755 -0.001209895 0.0037406628 0.0019748588 -380.7023 0 120965 -380.7023 -380.7023 -9.6980209e-06 -3.0533369e-05 -1.1555288e-05 1.2994595e-05 -380.7023 0 Loop time of 1.63293 on 1 procs for 575 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 = -380.702292015 -380.702299698 -380.702299698 Force two-norm initial, final = 0.0976552 3.75295e-08 Force max component initial, final = 0.086526 2.66404e-08 Final line search alpha, max atom move = 1 2.66404e-08 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4648 | 1.4648 | 1.4648 | 0.0 | 89.70 Neigh | 0.0057263 | 0.0057263 | 0.0057263 | 0.0 | 0.35 Comm | 0.059074 | 0.059074 | 0.059074 | 0.0 | 3.62 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.01 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.05 Other | | 0.1025 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 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 : 120965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120965 -380.70805 -380.70805 -40.824176 19.596587 -97.792922 -44.276192 -380.70805 0 121000 -380.70806 -380.70806 -0.17673847 -0.45148688 -0.40044574 0.3217172 -380.70806 0 121100 -380.70806 -380.70806 -0.059660214 -0.030000022 -0.063954582 -0.085026038 -380.70806 0 121200 -380.70806 -380.70806 -0.018239745 -0.031823273 -0.0046125827 -0.018283378 -380.70806 0 121295 -380.70806 -380.70806 0.0020775441 0.00042334872 0.0030234684 0.002785815 -380.70806 0 Loop time of 0.921392 on 1 procs for 330 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 = -380.708051575 -380.708058456 -380.708058456 Force two-norm initial, final = 0.0953881 3.6388e-06 Force max component initial, final = 0.0853272 2.63814e-06 Final line search alpha, max atom move = 1 2.63814e-06 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83486 | 0.83486 | 0.83486 | 0.0 | 90.61 Neigh | 0.017366 | 0.017366 | 0.017366 | 0.0 | 1.88 Comm | 0.015937 | 0.015937 | 0.015937 | 0.0 | 1.73 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.01 Modify | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.05 Other | | 0.05271 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 121295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121295 -380.71319 -380.71319 -36.188614 26.460133 -96.179863 -38.846111 -380.71319 0 121300 -380.71319 -380.71319 -4.2541259 3.8276877 -11.151593 -5.4384725 -380.71319 0 121400 -380.71319 -380.71319 -0.014600016 -0.050843662 -0.052361537 0.059405151 -380.71319 0 121500 -380.71319 -380.71319 -0.005174521 -0.0040367503 -0.010043033 -0.0014437797 -380.71319 0 121600 -380.71319 -380.71319 -0.00034140439 -0.00074798447 -0.00056969391 0.0002934652 -380.71319 0 121649 -380.71319 -380.71319 -1.0682197e-07 2.0107827e-08 -1.4621291e-07 -1.9436083e-07 -380.71319 0 Loop time of 1.25258 on 1 procs for 354 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 = -380.713187485 -380.71319353 -380.71319353 Force two-norm initial, final = 0.0935377 1.66933e-08 Force max component initial, final = 0.0839175 3.04399e-09 Final line search alpha, max atom move = 1 3.04399e-09 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1224 | 1.1224 | 1.1224 | 0.0 | 89.60 Neigh | 0.0014579 | 0.0014579 | 0.0014579 | 0.0 | 0.12 Comm | 0.06075 | 0.06075 | 0.06075 | 0.0 | 4.85 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 0.04 Other | | 0.06739 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 121649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121649 -380.71768 -380.71768 -31.72237 33.418071 -94.504433 -34.080747 -380.71768 0 121700 -380.71768 -380.71768 -0.22853119 -2.109843 0.7099236 0.71432587 -380.71768 0 121800 -380.71768 -380.71768 -0.0033582938 0.002561943 0.031916561 -0.044553385 -380.71768 0 121900 -380.71768 -380.71768 2.5390388e-06 -6.2811296e-05 -2.0091162e-05 9.0519575e-05 -380.71768 0 122000 -380.71768 -380.71768 8.2493724e-06 1.1744181e-05 4.2130509e-06 8.7908857e-06 -380.71768 0 122100 -380.71768 -380.71768 8.3347428e-09 3.8184134e-08 -1.7413466e-09 -1.1438559e-08 -380.71768 0 122153 -380.71768 -380.71768 5.6765047e-09 7.5659831e-09 1.3796537e-08 -4.3330057e-09 -380.71768 0 Loop time of 1.65429 on 1 procs for 504 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 = -380.717677795 -380.717683279 -380.717683279 Force two-norm initial, final = 0.0924821 1.44876e-11 Force max component initial, final = 0.0824537 1.20377e-11 Final line search alpha, max atom move = 1 1.20377e-11 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4771 | 1.4771 | 1.4771 | 0.0 | 89.29 Neigh | 0.0018792 | 0.0018792 | 0.0018792 | 0.0 | 0.11 Comm | 0.051746 | 0.051746 | 0.051746 | 0.0 | 3.13 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.04 Other | | 0.1229 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 122153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122153 -380.7215 -380.7215 -27.031242 40.601387 -92.65293 -29.042184 -380.7215 0 122200 -380.72151 -380.72151 -0.1305273 -0.21858873 -0.21050962 0.037516444 -380.72151 0 122300 -380.72151 -380.72151 -0.069881321 -0.077077255 -0.050268876 -0.082297833 -380.72151 0 122400 -380.72151 -380.72151 -0.066994664 -0.067205991 -0.063221441 -0.070556558 -380.72151 0 122500 -380.72151 -380.72151 -0.073412698 -0.13032283 -0.060117394 -0.029797874 -380.72151 0 122600 -380.72151 -380.72151 -0.031232833 -0.027328705 -0.039576371 -0.026793423 -380.72151 0 122700 -380.72151 -380.72151 -0.003913089 -0.0060463106 0.00022159515 -0.0059145514 -380.72151 0 122800 -380.72151 -380.72151 -0.00057255559 -8.9500308e-05 -0.0010593794 -0.00056878703 -380.72151 0 122882 -380.72151 -380.72151 2.4379827e-06 2.5442669e-07 4.4219497e-06 2.6375716e-06 -380.72151 0 Loop time of 2.44713 on 1 procs for 729 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 = -380.721503675 -380.72150886 -380.72150886 Force two-norm initial, final = 0.0919104 1.34861e-08 Force max component initial, final = 0.0808366 3.85816e-09 Final line search alpha, max atom move = 1 3.85816e-09 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2421 | 2.2421 | 2.2421 | 0.0 | 91.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046643 | 0.046643 | 0.046643 | 0.0 | 1.91 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.00090671 | 0.00090671 | 0.00090671 | 0.0 | 0.04 Other | | 0.1573 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 122882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122882 -380.72465 -380.72465 -22.279797 47.709965 -90.506279 -24.043078 -380.72465 0 122900 -380.72465 -380.72465 0.39533793 2.2109238 0.32872431 -1.3536343 -380.72465 0 123000 -380.72465 -380.72465 -0.6914395 -1.0721311 -0.21876344 -0.78342393 -380.72465 0 123100 -380.72465 -380.72465 -0.001277019 -0.022716954 0.053429363 -0.034543466 -380.72465 0 123200 -380.72465 -380.72465 0.0080611471 0.0092763928 0.012305969 0.0026010796 -380.72465 0 123300 -380.72465 -380.72465 0.00061546282 0.0019397169 -0.00059239239 0.00049906392 -380.72465 0 123342 -380.72465 -380.72465 1.0029207e-06 -7.0413848e-06 -2.570855e-06 1.2621002e-05 -380.72465 0 Loop time of 1.35218 on 1 procs for 460 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 = -380.724649241 -380.724654127 -380.724654127 Force two-norm initial, final = 0.0917593 1.63387e-08 Force max component initial, final = 0.0789623 1.10111e-08 Final line search alpha, max atom move = 1 1.10111e-08 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2227 | 1.2227 | 1.2227 | 0.0 | 90.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048614 | 0.048614 | 0.048614 | 0.0 | 3.60 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.04 Other | | 0.08013 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 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 : 123342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123342 -380.7271 -380.7271 -17.119294 55.042184 -88.10935 -18.290716 -380.7271 0 123400 -380.7271 -380.7271 0.52673655 -0.20060208 -0.26828776 2.0490995 -380.7271 0 123500 -380.7271 -380.7271 0.28152263 0.50948691 1.1535439 -0.81846292 -380.7271 0 123600 -380.7271 -380.7271 0.031031729 0.043037058 0.13272216 -0.082664029 -380.7271 0 123700 -380.7271 -380.7271 -1.2321276e-06 0.0023834239 -0.0030970634 0.0007099431 -380.7271 0 123800 -380.7271 -380.7271 -3.0657686e-06 -4.7028952e-06 -2.7676117e-06 -1.7267988e-06 -380.7271 0 123900 -380.7271 -380.7271 1.9087973e-08 4.3732201e-09 5.0953788e-08 1.936911e-09 -380.7271 0 123954 -380.7271 -380.7271 1.3882307e-09 1.5130945e-09 4.1535933e-10 2.2362382e-09 -380.7271 0 Loop time of 1.64479 on 1 procs for 612 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 = -380.727100137 -380.727104769 -380.727104769 Force two-norm initial, final = 0.0920748 3.13478e-12 Force max component initial, final = 0.07687 1.95097e-12 Final line search alpha, max atom move = 1 1.95097e-12 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4966 | 1.4966 | 1.4966 | 0.0 | 90.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034207 | 0.034207 | 0.034207 | 0.0 | 2.08 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.04 Other | | 0.1131 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 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 : 123954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123954 -380.72884 -380.72884 -12.092365 62.259066 -85.603038 -12.933122 -380.72884 0 124000 -380.72885 -380.72885 1.2357288 1.2888093 0.8420373 1.5763398 -380.72885 0 124100 -380.72885 -380.72885 0.15069658 0.084952357 0.49118883 -0.12405144 -380.72885 0 124200 -380.72885 -380.72885 0.037896627 0.15275851 -0.015790137 -0.023278489 -380.72885 0 124300 -380.72885 -380.72885 -0.061275231 -0.043008608 -0.086105395 -0.05471169 -380.72885 0 124400 -380.72885 -380.72885 0.0012360108 0.0013380768 0.0010484918 0.001321464 -380.72885 0 124500 -380.72885 -380.72885 -3.4466637e-05 -3.1924792e-05 -3.5646704e-05 -3.5828414e-05 -380.72885 0 124600 -380.72885 -380.72885 6.3742445e-07 -2.4188924e-07 2.1152181e-06 3.894448e-08 -380.72885 0 124700 -380.72885 -380.72885 1.8954405e-09 1.390553e-08 1.0465641e-08 -1.868485e-08 -380.72885 0 124773 -380.72885 -380.72885 -2.1763432e-09 -1.6969498e-09 -2.8973735e-09 -1.9347062e-09 -380.72885 0 Loop time of 1.6122 on 1 procs for 819 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 = -380.728844256 -380.728848851 -380.728848851 Force two-norm initial, final = 0.0930673 4.01349e-12 Force max component initial, final = 0.0746826 2.52788e-12 Final line search alpha, max atom move = 1 2.52788e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4632 | 1.4632 | 1.4632 | 0.0 | 90.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032007 | 0.032007 | 0.032007 | 0.0 | 1.99 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.01 Modify | 0.00091171 | 0.00091171 | 0.00091171 | 0.0 | 0.06 Other | | 0.1159 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 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 : 124773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124773 -380.72987 -380.72987 -6.8315346 69.353715 -82.831044 -7.0172745 -380.72987 0 124800 -380.72988 -380.72988 -0.088130752 0.27992781 -0.89155569 0.34723563 -380.72988 0 124900 -380.72988 -380.72988 0.0090320646 0.012754934 0.03994407 -0.02560281 -380.72988 0 125000 -380.72988 -380.72988 -0.002035905 -0.0027261619 -0.010588036 0.0072064833 -380.72988 0 125100 -380.72988 -380.72988 -3.7378499e-05 -4.7460613e-05 -9.0365238e-05 2.5690356e-05 -380.72988 0 125200 -380.72988 -380.72988 -2.447378e-09 7.4953474e-08 -4.1993707e-08 -4.0301901e-08 -380.72988 0 125248 -380.72988 -380.72988 9.2997276e-08 1.2648326e-07 6.6706581e-08 8.5801988e-08 -380.72988 0 Loop time of 1.71283 on 1 procs for 475 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 = -380.729871144 -380.729875703 -380.729875703 Force two-norm initial, final = 0.0944725 1.45697e-10 Force max component initial, final = 0.0722637 1.1034e-10 Final line search alpha, max atom move = 1 1.1034e-10 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5747 | 1.5747 | 1.5747 | 0.0 | 91.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034865 | 0.034865 | 0.034865 | 0.0 | 2.04 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.01 Modify | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.03 Other | | 0.1025 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 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 : 125248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125248 -380.73017 -380.73017 -1.9573014 76.200795 -80.220354 -1.8523455 -380.73017 0 125300 -380.73018 -380.73018 0.22267399 0.22946338 0.19682632 0.24173227 -380.73018 0 125400 -380.73018 -380.73018 -0.0088942849 0.022909689 0.09004404 -0.13963658 -380.73018 0 125500 -380.73018 -380.73018 0.011454657 0.0095493971 0.024094204 0.00072036817 -380.73018 0 125600 -380.73018 -380.73018 -0.0015407809 -0.0014842191 -0.0019506798 -0.0011874436 -380.73018 0 125700 -380.73018 -380.73018 6.9887332e-08 5.0002536e-07 1.6344093e-06 -1.9247727e-06 -380.73018 0 125800 -380.73018 -380.73018 -1.0340434e-08 -2.9810314e-08 -1.1221746e-08 1.0010758e-08 -380.73018 0 125829 -380.73018 -380.73018 7.506545e-10 2.9459949e-09 3.6604483e-09 -4.3544798e-09 -380.73018 0 Loop time of 1.48337 on 1 procs for 581 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 = -380.73017129 -380.730176064 -380.730176064 Force two-norm initial, final = 0.0965643 6.07353e-12 Force max component initial, final = 0.0699857 3.79893e-12 Final line search alpha, max atom move = 1 3.79893e-12 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3664 | 1.3664 | 1.3664 | 0.0 | 92.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03124 | 0.03124 | 0.03124 | 0.0 | 2.11 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.01 Modify | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 0.04 Other | | 0.08501 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5920 ave 5920 max 5920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:04:19 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.63909 3.63909 3.63909 Created orthogonal box = (0 0 0) to (4.45695 2.57322 121.86) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9426 5.14644 6.30308 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 1 1 26 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) = 4.409 | 4.409 | 4.409 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -379.83007 -379.83007 -276.51391 -1671.0104 -1671.0104 2512.479 -379.83007 0 100 -379.97553 -379.97553 236.35831 69.835765 69.835765 569.4034 -379.97553 0 200 -379.98341 -379.98341 -155.69525 -234.96354 -234.96354 2.8413238 -379.98341 0 300 -379.98619 -379.98619 -104.04968 -165.30396 -165.30396 18.458874 -379.98619 0 400 -379.98994 -379.98994 432.38403 113.12243 288.00744 896.02221 -379.98994 0 500 -379.9913 -379.9913 30.205504 16.700138 13.586884 60.329489 -379.9913 0 600 -380.40993 -380.40993 -791.17548 520.57016 -1281.608 -1612.4887 -380.40993 0 700 -380.73477 -380.73477 239.7732 225.90205 -207.46483 700.8824 -380.73477 0 800 -380.77142 -380.77142 -196.59951 -547.55384 -209.92139 167.67669 -380.77142 0 900 -380.79109 -380.79109 -375.43273 -255.78159 -457.51755 -412.99905 -380.79109 0 1000 -380.8089 -380.8089 109.50208 302.86187 147.01615 -121.37178 -380.8089 0 1100 -380.81236 -380.81236 160.47105 138.69162 117.88759 224.83393 -380.81236 0 1200 -380.81474 -380.81474 152.6598 122.21305 184.0648 151.70155 -380.81474 0 1300 -380.82088 -380.82088 -29.415997 -79.113226 -127.97264 118.83787 -380.82088 0 1400 -380.82203 -380.82203 98.27651 140.32081 138.82729 15.681428 -380.82203 0 1500 -380.82225 -380.82225 -41.298412 -38.230479 -54.872848 -30.791908 -380.82225 0 1600 -380.82236 -380.82236 -34.210367 -29.402061 -38.373693 -34.855346 -380.82236 0 1700 -380.8224 -380.8224 1.8704473 9.4146521 -3.8749477 0.071637557 -380.8224 0 1800 -380.82241 -380.82241 3.0710212 1.4518756 2.6503723 5.1108157 -380.82241 0 1900 -380.82241 -380.82241 2.6917435 4.4636086 6.0710965 -2.4594745 -380.82241 0 2000 -380.82242 -380.82242 1.8502738 2.2702242 2.5682392 0.71235795 -380.82242 0 2100 -380.82242 -380.82242 -2.5265086 -1.741628 -1.6866232 -4.1512745 -380.82242 0 2200 -380.82242 -380.82242 0.010631391 0.22096953 0.22711143 -0.41618679 -380.82242 0 2300 -380.82242 -380.82242 -2.6525435 -2.4211839 -2.5354542 -3.0009922 -380.82242 0 2400 -380.82242 -380.82242 -1.8535776 -1.0741934 -0.95430706 -3.5322322 -380.82242 0 2500 -380.82242 -380.82242 0.049185063 -0.07350419 0.19554796 0.025511419 -380.82242 0 2600 -380.82242 -380.82242 0.10294689 0.0086009249 0.16280736 0.13743237 -380.82242 0 2700 -380.82242 -380.82242 0.14596938 0.065368684 0.25965037 0.11288908 -380.82242 0 2800 -380.82242 -380.82242 -0.069978031 -0.12216882 -0.032940093 -0.054825175 -380.82242 0 2900 -380.82242 -380.82242 -0.012197787 -0.02441441 0.058309315 -0.070488266 -380.82242 0 3000 -380.82242 -380.82242 -0.022811137 -0.027170599 -0.010461943 -0.030800869 -380.82242 0 3100 -380.82242 -380.82242 0.00089672211 0.0060273551 -0.0066865152 0.0033493263 -380.82242 0 3200 -380.82242 -380.82242 0.00044925997 0.0013191417 0.00086157605 -0.00083293788 -380.82242 0 3300 -380.82242 -380.82242 0.00053931909 -6.9414947e-05 0.00083623081 0.00085114142 -380.82242 0 3400 -380.82242 -380.82242 0.00012898547 -8.472782e-05 0.00029372737 0.00017795687 -380.82242 0 3500 -380.82242 -380.82242 3.0121804e-06 -1.4604391e-05 -7.3375827e-06 3.0978515e-05 -380.82242 0 3600 -380.82242 -380.82242 -2.5678085e-07 -5.9304496e-07 5.223269e-09 -1.8252087e-07 -380.82242 0 3700 -380.82242 -380.82242 -5.8062677e-09 5.0089981e-08 -4.2073909e-08 -2.5434875e-08 -380.82242 0 3800 -380.82242 -380.82242 -3.5282289e-07 7.8404873e-08 -6.8944365e-07 -4.4742989e-07 -380.82242 0 3900 -380.82242 -380.82242 1.7715058e-08 2.7691343e-08 1.481763e-08 1.06362e-08 -380.82242 0 4000 -380.82242 -380.82242 -3.4588079e-09 1.0302775e-08 -2.207146e-09 -1.8472052e-08 -380.82242 0 4100 -380.82242 -380.82242 2.6393451e-09 -6.9386563e-10 4.3352282e-09 4.2766728e-09 -380.82242 0 4136 -380.82242 -380.82242 -3.7327145e-09 -2.3089299e-09 -6.2434143e-09 -2.6457993e-09 -380.82242 0 Loop time of 13.0137 on 1 procs for 4136 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 = -379.830073622 -380.822418588 -380.822418588 Force two-norm initial, final = 3.17839 6.47485e-12 Force max component initial, final = 2.19163 5.46313e-12 Final line search alpha, max atom move = 1 5.46313e-12 Iterations, force evaluations = 4136 8268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.146 | 10.146 | 10.146 | 0.0 | 77.96 Neigh | 1.5334 | 1.5334 | 1.5334 | 0.0 | 11.78 Comm | 0.40089 | 0.40089 | 0.40089 | 0.0 | 3.08 Output | 0.0010068 | 0.0010068 | 0.0010068 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.9328 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5928 ave 5928 max 5928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36174 ave 36174 max 36174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36174 Ave neighs/atom = 311.845 Neighbor list builds = 1556 Dangerous builds = 1112 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 : 4136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4136 -380.76278 -380.76278 8.740678 -3712.4479 3523.1325 215.53741 -380.76278 0 4200 -380.78435 -380.78435 8.7488122 14.010565 -18.196525 30.432396 -380.78435 0 4300 -380.78501 -380.78501 -11.681977 -39.643292 -8.0545654 12.651927 -380.78501 0 4400 -380.78522 -380.78522 15.599536 19.520024 15.070252 12.208332 -380.78522 0 4500 -380.78532 -380.78532 -0.70414541 -16.999607 2.0576653 12.829506 -380.78532 0 4600 -380.78537 -380.78537 -7.7970537 11.995565 -43.074236 7.6875093 -380.78537 0 4700 -380.78541 -380.78541 -10.776336 15.700049 -13.650445 -34.378613 -380.78541 0 4800 -380.7855 -380.7855 4.1428557 3.5549796 5.1063866 3.7672008 -380.7855 0 4900 -380.78551 -380.78551 1.9701051 -0.56932215 1.9018295 4.5778081 -380.78551 0 5000 -380.78553 -380.78553 -1.8546607 -3.7811828 -2.1047526 0.32195318 -380.78553 0 5100 -380.78553 -380.78553 4.5027419 3.7000005 6.7141396 3.0940855 -380.78553 0 5200 -380.78554 -380.78554 0.98911518 1.0760937 0.51040634 1.3808455 -380.78554 0 5300 -380.78554 -380.78554 2.955864 5.5588049 1.6971997 1.6115872 -380.78554 0 5400 -380.78554 -380.78554 0.021402435 0.1382842 0.047864007 -0.1219409 -380.78554 0 5500 -380.78554 -380.78554 0.019225355 -0.12817976 0.26788998 -0.082034153 -380.78554 0 5600 -380.78554 -380.78554 0.035162118 0.11671029 0.069252675 -0.080476611 -380.78554 0 5700 -380.78554 -380.78554 0.03931152 0.046675747 0.029747941 0.04151087 -380.78554 0 5800 -380.78554 -380.78554 -0.0049233484 0.01137864 0.0037100328 -0.029858718 -380.78554 0 5900 -380.78554 -380.78554 -0.00041958828 -0.0010960504 -0.00120674 0.0010440256 -380.78554 0 6000 -380.78554 -380.78554 -0.00133119 -0.00073868245 -0.0019020149 -0.0013528728 -380.78554 0 6100 -380.78554 -380.78554 -1.2136945e-05 -1.4683468e-05 -2.3474903e-05 1.7475371e-06 -380.78554 0 6200 -380.78554 -380.78554 5.9210054e-06 3.9775728e-05 -3.8209302e-05 1.619659e-05 -380.78554 0 6300 -380.78554 -380.78554 1.3165491e-05 1.61554e-05 9.7817655e-06 1.3559308e-05 -380.78554 0 6400 -380.78554 -380.78554 9.7947301e-08 -1.9188702e-07 2.3787097e-07 2.4785795e-07 -380.78554 0 6500 -380.78554 -380.78554 5.5938141e-09 -4.5110053e-10 -1.3201523e-09 1.8552695e-08 -380.78554 0 6600 -380.78554 -380.78554 -1.7749537e-09 3.0733118e-08 -2.6148065e-08 -9.9099142e-09 -380.78554 0 6700 -380.78554 -380.78554 8.7868285e-09 -6.4951429e-09 1.7813275e-08 1.5042354e-08 -380.78554 0 6716 -380.78554 -380.78554 3.3519254e-10 3.067074e-08 -3.0501838e-08 8.3667527e-10 -380.78554 0 Loop time of 6.17391 on 1 procs for 2580 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.762779825 -380.785537281 -380.785537281 Force two-norm initial, final = 4.47461 3.80692e-11 Force max component initial, final = 3.23942 2.68393e-11 Final line search alpha, max atom move = 1 2.68393e-11 Iterations, force evaluations = 2580 5160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2767 | 5.2767 | 5.2767 | 0.0 | 85.47 Neigh | 0.308 | 0.308 | 0.308 | 0.0 | 4.99 Comm | 0.18114 | 0.18114 | 0.18114 | 0.0 | 2.93 Output | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4075 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 340 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6716 -380.38219 -380.38219 1170.9229 -2162.9148 3209.2456 2466.4379 -380.38219 0 6800 -380.40941 -380.40941 -17.111189 -82.972487 4.2323408 27.40658 -380.40941 0 6900 -380.40978 -380.40978 5.5040606 4.4583528 -2.4261959 14.480025 -380.40978 0 7000 -380.4098 -380.4098 1.1819094 5.0651774 -1.6964246 0.17697522 -380.4098 0 7100 -380.4098 -380.4098 -0.31961587 -1.2565402 -0.29374193 0.59143451 -380.4098 0 7200 -380.4098 -380.4098 -0.0089707831 -0.1402139 0.17609829 -0.06279674 -380.4098 0 7300 -380.4098 -380.4098 0.069930603 0.10744384 0.082589513 0.019758455 -380.4098 0 7400 -380.4098 -380.4098 0.067459073 0.070031655 0.075542464 0.0568031 -380.4098 0 7500 -380.4098 -380.4098 0.0087247896 0.015712776 0.018541963 -0.0080803703 -380.4098 0 7600 -380.4098 -380.4098 0.00016843511 0.0020548075 0.0022813006 -0.0038308027 -380.4098 0 7605 -380.4098 -380.4098 0.00071739021 -0.0018070748 8.979926e-05 0.0038694461 -380.4098 0 Loop time of 2.97343 on 1 procs for 889 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 = -380.382192818 -380.409798799 -380.409798799 Force two-norm initial, final = 4.0251 3.93641e-06 Force max component initial, final = 2.8 3.37536e-06 Final line search alpha, max atom move = 1 3.37536e-06 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5477 | 2.5477 | 2.5477 | 0.0 | 85.68 Neigh | 0.10031 | 0.10031 | 0.10031 | 0.0 | 3.37 Comm | 0.12249 | 0.12249 | 0.12249 | 0.0 | 4.12 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.01 Modify | 0.001097 | 0.001097 | 0.001097 | 0.0 | 0.04 Other | | 0.2017 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 Neighbor list builds = 140 Dangerous builds = 82 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7605 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7605 -380.40959 -380.40959 -0.59377453 -0.74377313 -3.5908841 2.5533336 -380.40959 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 7605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7605 -380.40959 -380.40959 -0.59377453 -0.74377313 -3.5908841 2.5533336 -380.40959 0 7700 -380.40959 -380.40959 -0.0024578221 -0.028641654 -0.067798137 0.089066326 -380.40959 0 7800 -380.40959 -380.40959 -0.0059818973 -0.0078997344 -0.0056419968 -0.0044039607 -380.40959 0 7900 -380.40959 -380.40959 -6.7841473e-06 -6.1303015e-06 -6.1925227e-06 -8.0296177e-06 -380.40959 0 8000 -380.40959 -380.40959 -9.5831275e-08 -2.5347728e-07 -3.2773979e-08 -1.242568e-09 -380.40959 0 8100 -380.40959 -380.40959 1.3733429e-08 1.7866982e-08 2.8737612e-08 -5.4043074e-09 -380.40959 0 8160 -380.40959 -380.40959 -4.4981219e-09 -4.9057745e-09 -3.89191e-09 -4.6966813e-09 -380.40959 0 Loop time of 1.90504 on 1 procs for 555 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.409592057 -380.40959226 -380.40959226 Force two-norm initial, final = 0.0040779 8.38407e-12 Force max component initial, final = 0.00313666 4.28522e-12 Final line search alpha, max atom move = 1 4.28522e-12 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.717 | 1.717 | 1.717 | 0.0 | 90.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02575 | 0.02575 | 0.02575 | 0.0 | 1.35 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 0.04 Other | | 0.1614 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8160 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8160 -380.40957 -380.40957 -0.77609695 0.86250806 -4.355396 1.1645971 -380.40957 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 8160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8160 -380.40957 -380.40957 -0.77609695 0.86250806 -4.355396 1.1645971 -380.40957 0 8200 -380.40957 -380.40957 -0.5843527 0.081897643 -0.0054945252 -1.8294612 -380.40957 0 8300 -380.40957 -380.40957 0.012590328 0.022358113 -0.090274799 0.10568767 -380.40957 0 8400 -380.40957 -380.40957 0.0033028266 0.00026917893 0.0042699067 0.0053693941 -380.40957 0 8447 -380.40957 -380.40957 0.00069397497 0.0010866866 -0.00084542896 0.0018406673 -380.40957 0 Loop time of 0.600461 on 1 procs for 287 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 = -380.40956983 -380.409570047 -380.409570047 Force two-norm initial, final = 0.00420848 3.42283e-06 Force max component initial, final = 0.00380446 1.60783e-06 Final line search alpha, max atom move = 1 1.60783e-06 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54378 | 0.54378 | 0.54378 | 0.0 | 90.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01314 | 0.01314 | 0.01314 | 0.0 | 2.19 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.06 Other | | 0.04311 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8447 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8447 -380.40973 -380.40973 -0.92043374 2.5171211 -5.1502069 -0.12821541 -380.40973 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 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 : 8447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8447 -380.40973 -380.40973 -0.92043374 2.5171211 -5.1502069 -0.12821541 -380.40973 0 8500 -380.40973 -380.40973 0.61114219 1.1265194 -0.22198213 0.92888932 -380.40973 0 8600 -380.40973 -380.40973 0.0096880219 0.030741519 -0.0010897049 -0.00058774812 -380.40973 0 8700 -380.40973 -380.40973 0.00083956361 0.0018113768 -0.00053871394 0.0012460279 -380.40973 0 8800 -380.40973 -380.40973 1.2459108e-05 -0.00063262548 -6.5269688e-05 0.00073527249 -380.40973 0 8900 -380.40973 -380.40973 -8.4565759e-08 -1.9360125e-08 -1.3737111e-07 -9.6966046e-08 -380.40973 0 8951 -380.40973 -380.40973 -1.8026117e-09 -9.6017435e-09 2.534689e-09 1.6592194e-09 -380.40973 0 Loop time of 1.52409 on 1 procs for 504 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.409731326 -380.409731571 -380.409731571 Force two-norm initial, final = 0.00520131 1.21223e-11 Force max component initial, final = 0.00449873 8.38714e-12 Final line search alpha, max atom move = 1 8.38714e-12 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4232 | 1.4232 | 1.4232 | 0.0 | 93.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023485 | 0.023485 | 0.023485 | 0.0 | 1.54 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.04 Other | | 0.07658 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8951 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8951 -380.40963 -380.40963 0.45272757 -1.4810597 2.6377677 0.20147466 -380.40963 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 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 : 8951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8951 -380.40963 -380.40963 0.45272757 -1.4810597 2.6377677 0.20147466 -380.40963 0 9000 -380.40963 -380.40963 0.079065377 0.098110355 0.15146769 -0.012381913 -380.40963 0 9100 -380.40963 -380.40963 0.028662894 0.058942693 0.020423167 0.0066228218 -380.40963 0 9200 -380.40963 -380.40963 0.0014853922 0.005335773 -0.0024560665 0.00157647 -380.40963 0 9300 -380.40963 -380.40963 -0.00016629478 -0.00034362099 -1.9495878e-05 -0.00013576746 -380.40963 0 9328 -380.40963 -380.40963 5.9706012e-07 -2.3176021e-07 6.2913466e-07 1.3938059e-06 -380.40963 0 Loop time of 1.16336 on 1 procs for 377 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 = -380.409627827 -380.409627891 -380.409627891 Force two-norm initial, final = 0.00274269 3.08016e-08 Force max component initial, final = 0.0023041 7.99946e-09 Final line search alpha, max atom move = 1 7.99946e-09 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0399 | 1.0399 | 1.0399 | 0.0 | 89.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017736 | 0.017736 | 0.017736 | 0.0 | 1.52 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.04 Other | | 0.1051 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9328 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9328 -380.40957 -380.40957 0.45774766 -1.0482569 2.5087669 -0.087267078 -380.40957 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 9328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9328 -380.40957 -380.40957 0.45774766 -1.0482569 2.5087669 -0.087267078 -380.40957 0 9400 -380.40957 -380.40957 0.28730092 0.2585044 0.20485293 0.39854541 -380.40957 0 9500 -380.40957 -380.40957 0.094778687 0.15670128 0.12200475 0.0056300302 -380.40957 0 9600 -380.40957 -380.40957 0.0031207456 0.0018816808 -0.01363939 0.021119946 -380.40957 0 9700 -380.40957 -380.40957 0.0014538368 -0.0095693114 0.0052470918 0.0086837301 -380.40957 0 9800 -380.40957 -380.40957 7.0669036e-05 -2.4229497e-05 3.9645712e-05 0.00019659089 -380.40957 0 9900 -380.40957 -380.40957 -4.664296e-06 -4.5984659e-06 -4.8641635e-06 -4.5302586e-06 -380.40957 0 9947 -380.40957 -380.40957 -3.4447116e-07 1.242745e-06 -7.9039555e-06 5.627797e-06 -380.40957 0 Loop time of 1.91093 on 1 procs for 619 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 = -380.409569988 -380.409570047 -380.409570047 Force two-norm initial, final = 0.00247279 8.58271e-09 Force max component initial, final = 0.00219142 6.90413e-09 Final line search alpha, max atom move = 1 6.90413e-09 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.733 | 1.733 | 1.733 | 0.0 | 90.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027158 | 0.027158 | 0.027158 | 0.0 | 1.42 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00081944 | 0.00081944 | 0.00081944 | 0.0 | 0.04 Other | | 0.1498 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9947 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9947 -380.40956 -380.40956 0.35656835 -0.65795385 2.2542571 -0.52659822 -380.40956 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 9947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9947 -380.40956 -380.40956 0.35656835 -0.65795385 2.2542571 -0.52659822 -380.40956 0 10000 -380.40956 -380.40956 -0.10252511 -0.081626412 -0.10107352 -0.12487539 -380.40956 0 10100 -380.40956 -380.40956 0.00032676132 0.0027032634 -0.0018227075 9.9728048e-05 -380.40956 0 10180 -380.40956 -380.40956 9.9031657e-06 0.00068446125 -0.00035802848 -0.00029672327 -380.40956 0 Loop time of 0.568161 on 1 procs for 233 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 = -380.409558082 -380.409558136 -380.409558136 Force two-norm initial, final = 0.00219878 8.85024e-07 Force max component initial, final = 0.0019691 5.97881e-07 Final line search alpha, max atom move = 1 5.97881e-07 Iterations, force evaluations = 233 466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52395 | 0.52395 | 0.52395 | 0.0 | 92.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010311 | 0.010311 | 0.010311 | 0.0 | 1.81 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.01 Modify | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.05 Other | | 0.03356 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10180 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10180 -380.40959 -380.40959 0.39520068 -0.21409423 2.0929011 -0.69320485 -380.40959 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 10180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10180 -380.40959 -380.40959 0.39520068 -0.21409423 2.0929011 -0.69320485 -380.40959 0 10200 -380.40959 -380.40959 -0.09873769 -0.26721043 -0.062266569 0.033263934 -380.40959 0 10300 -380.40959 -380.40959 -0.030746568 -0.031429578 -0.024866034 -0.035944091 -380.40959 0 10400 -380.40959 -380.40959 0.0028962929 0.0028437154 0.0037074608 0.0021377025 -380.40959 0 10500 -380.40959 -380.40959 -8.429588e-05 -0.00035160641 -7.1023679e-05 0.00016974245 -380.40959 0 10600 -380.40959 -380.40959 3.8615389e-08 8.3843064e-08 7.0991434e-08 -3.8988331e-08 -380.40959 0 10700 -380.40959 -380.40959 -8.2678486e-09 4.8138282e-09 -7.926114e-09 -2.169126e-08 -380.40959 0 10730 -380.40959 -380.40959 -4.8237308e-09 -4.5852842e-09 -5.3740767e-09 -4.5118314e-09 -380.40959 0 Loop time of 1.61741 on 1 procs for 550 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 = -380.409592206 -380.40959226 -380.40959226 Force two-norm initial, final = 0.00203424 9.11426e-12 Force max component initial, final = 0.00182816 4.69428e-12 Final line search alpha, max atom move = 1 4.69428e-12 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4559 | 1.4559 | 1.4559 | 0.0 | 90.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047813 | 0.047813 | 0.047813 | 0.0 | 2.96 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.04 Other | | 0.113 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10730 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10730 -380.40957 -380.40957 -0.21098613 0.044982154 -1.0366751 0.35873459 -380.40957 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 10730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10730 -380.40957 -380.40957 -0.21098613 0.044982154 -1.0366751 0.35873459 -380.40957 0 10800 -380.40957 -380.40957 -0.015866552 -0.015102479 -0.0062769667 -0.026220209 -380.40957 0 10900 -380.40957 -380.40957 0.022192411 0.044013635 -0.0081253431 0.030688941 -380.40957 0 11000 -380.40957 -380.40957 0.0037394631 0.0142327 0.0021438724 -0.0051581834 -380.40957 0 11100 -380.40957 -380.40957 -0.0065218069 -0.0060846976 -0.006519678 -0.0069610452 -380.40957 0 11200 -380.40957 -380.40957 1.4596454e-06 2.7202915e-06 4.3839851e-07 1.2202463e-06 -380.40957 0 11278 -380.40957 -380.40957 2.4812389e-08 -1.1365277e-08 4.4494196e-08 4.1308248e-08 -380.40957 0 Loop time of 1.72348 on 1 procs for 548 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 = -380.409569423 -380.409569437 -380.409569437 Force two-norm initial, final = 0.00100897 5.42548e-11 Force max component initial, final = 0.000905541 3.88659e-11 Final line search alpha, max atom move = 1 3.88659e-11 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5228 | 1.5228 | 1.5228 | 0.0 | 88.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050071 | 0.050071 | 0.050071 | 0.0 | 2.91 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.012907 | 0.012907 | 0.012907 | 0.0 | 0.75 Other | | 0.1376 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11278 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11278 -380.40956 -380.40956 -0.18252645 0.169124 -1.0555918 0.33888842 -380.40956 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 11278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11278 -380.40956 -380.40956 -0.18252645 0.169124 -1.0555918 0.33888842 -380.40956 0 11300 -380.40956 -380.40956 0.32599162 0.29723196 0.40031255 0.28043036 -380.40956 0 11400 -380.40956 -380.40956 -0.0046089541 -0.006788706 -0.0085892345 0.0015510782 -380.40956 0 11500 -380.40956 -380.40956 -0.00051761848 -0.0024882759 -0.0020820412 0.0030174616 -380.40956 0 11600 -380.40956 -380.40956 -1.8476955e-06 -0.00017102621 5.7907716e-05 0.00010757541 -380.40956 0 11700 -380.40956 -380.40956 -8.3205575e-08 -1.7967079e-08 -2.963372e-07 6.4687553e-08 -380.40956 0 11800 -380.40956 -380.40956 1.0200295e-08 6.4053032e-09 1.2018e-08 1.2177583e-08 -380.40956 0 11837 -380.40956 -380.40956 -8.5932845e-09 -6.1364226e-09 -7.5320448e-09 -1.2111386e-08 -380.40956 0 Loop time of 1.54432 on 1 procs for 559 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 = -380.409558123 -380.409558136 -380.409558136 Force two-norm initial, final = 0.00102871 1.38073e-11 Force max component initial, final = 0.000922065 1.05794e-11 Final line search alpha, max atom move = 1 1.05794e-11 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4083 | 1.4083 | 1.4083 | 0.0 | 91.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033724 | 0.033724 | 0.033724 | 0.0 | 2.18 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.04 Other | | 0.1016 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11837 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11837 -380.40956 -380.40956 -0.18211423 0.27742746 -1.1079219 0.28415177 -380.40956 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 11837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11837 -380.40956 -380.40956 -0.18211423 0.27742746 -1.1079219 0.28415177 -380.40956 0 11900 -380.40956 -380.40956 -0.0070437431 -0.010755751 -0.0088383767 -0.0015371019 -380.40956 0 12000 -380.40956 -380.40956 -0.014757609 -0.0310495 -0.022837052 0.0096137234 -380.40956 0 12100 -380.40956 -380.40956 -0.055209542 -0.064133914 -0.05946301 -0.042031702 -380.40956 0 12128 -380.40956 -380.40956 -0.010681607 -0.019671456 0.020697694 -0.033071059 -380.40956 0 Loop time of 0.498544 on 1 procs for 291 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 = -380.409558326 -380.409558339 -380.409558339 Force two-norm initial, final = 0.00107603 4.35235e-05 Force max component initial, final = 0.000967775 2.88877e-05 Final line search alpha, max atom move = 1 2.88877e-05 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45425 | 0.45425 | 0.45425 | 0.0 | 91.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010923 | 0.010923 | 0.010923 | 0.0 | 2.19 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.06 Other | | 0.03301 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12128 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12128 -380.40956 -380.40956 0.091184849 -0.14428271 0.5704108 -0.15257355 -380.40956 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 12128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12128 -380.40956 -380.40956 0.091184849 -0.14428271 0.5704108 -0.15257355 -380.40956 0 12200 -380.40956 -380.40956 0.039679698 0.047334709 0.027604126 0.044100258 -380.40956 0 12300 -380.40956 -380.40956 0.00044412357 0.0039546444 -0.0066326957 0.004010422 -380.40956 0 12400 -380.40956 -380.40956 6.4960205e-05 -0.0029771669 -0.0024281702 0.0056002177 -380.40956 0 12500 -380.40956 -380.40956 -1.1781729e-05 0.00077029043 -0.0006789421 -0.00012669352 -380.40956 0 12600 -380.40956 -380.40956 -4.744609e-06 -4.7205728e-06 -4.392821e-06 -5.1204331e-06 -380.40956 0 12700 -380.40956 -380.40956 -1.1199851e-08 -8.6420592e-09 -1.0652605e-08 -1.4304889e-08 -380.40956 0 12800 -380.40956 -380.40956 -3.1992905e-08 -2.6581031e-08 -4.4761064e-08 -2.463662e-08 -380.40956 0 12900 -380.40956 -380.40956 -5.2535709e-09 -5.9519318e-09 -4.590748e-09 -5.2180328e-09 -380.40956 0 12920 -380.40956 -380.40956 3.6741999e-09 -1.4105418e-09 6.2048418e-10 1.1812657e-08 -380.40956 0 Loop time of 1.97635 on 1 procs for 792 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 = -380.409556796 -380.409556799 -380.409556799 Force two-norm initial, final = 0.000554118 1.05288e-11 Force max component initial, final = 0.000498257 1.03184e-11 Final line search alpha, max atom move = 1 1.03184e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7941 | 1.7941 | 1.7941 | 0.0 | 90.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030589 | 0.030589 | 0.030589 | 0.0 | 1.55 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00093746 | 0.00093746 | 0.00093746 | 0.0 | 0.05 Other | | 0.1505 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12920 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12920 -380.40956 -380.40956 0.080131946 -0.15235125 0.55693848 -0.16419139 -380.40956 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 12920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12920 -380.40956 -380.40956 0.080131946 -0.15235125 0.55693848 -0.16419139 -380.40956 0 13000 -380.40956 -380.40956 0.074764075 0.090355268 0.04967079 0.084266166 -380.40956 0 13100 -380.40956 -380.40956 -0.0073014227 0.00029207611 -0.010177221 -0.012019123 -380.40956 0 13200 -380.40956 -380.40956 -0.0018587602 0.00076076574 -0.0032646489 -0.0030723975 -380.40956 0 13300 -380.40956 -380.40956 -1.8660977e-05 3.0967922e-05 6.3601053e-05 -0.00015055191 -380.40956 0 13305 -380.40956 -380.40956 4.4094811e-05 6.5711832e-05 5.4045898e-05 1.2526704e-05 -380.40956 0 Loop time of 1.03903 on 1 procs for 385 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 = -380.409558133 -380.409558136 -380.409558136 Force two-norm initial, final = 0.000547319 1.82628e-07 Force max component initial, final = 0.000486488 5.73996e-08 Final line search alpha, max atom move = 1 5.73996e-08 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93944 | 0.93944 | 0.93944 | 0.0 | 90.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01628 | 0.01628 | 0.01628 | 0.0 | 1.57 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.05 Other | | 0.08271 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13305 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13305 -380.40956 -380.40956 -0.038035007 0.078255921 -0.28054987 0.088188925 -380.40956 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 13305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13305 -380.40956 -380.40956 -0.038035007 0.078255921 -0.28054987 0.088188925 -380.40956 0 13347 -380.40956 -380.40956 -0.0017298825 0.024482579 -0.014252004 -0.015420222 -380.40956 0 Loop time of 0.169328 on 1 procs for 42 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 = -380.409557108 -380.409557109 -380.409557109 Force two-norm initial, final = 0.000277045 2.90384e-05 Force max component initial, final = 0.000245062 2.13857e-05 Final line search alpha, max atom move = 1 2.13857e-05 Iterations, force evaluations = 42 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14882 | 0.14882 | 0.14882 | 0.0 | 87.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014153 | 0.014153 | 0.014153 | 0.0 | 8.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.05 Other | | 0.006264 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13347 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13347 -380.40956 -380.40956 -0.043980464 0.098518902 -0.29073272 0.060272428 -380.40956 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 13347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13347 -380.40956 -380.40956 -0.043980464 0.098518902 -0.29073272 0.060272428 -380.40956 0 13400 -380.40956 -380.40956 -0.023258013 -0.061596372 0.019498481 -0.027676147 -380.40956 0 13500 -380.40956 -380.40956 -0.00091809003 0.0017190905 -0.0011963428 -0.0032770179 -380.40956 0 13600 -380.40956 -380.40956 0.00039753025 0.00070771527 0.00088821154 -0.00040333607 -380.40956 0 13700 -380.40956 -380.40956 -1.2497049e-05 -0.00032766505 0.00017320691 0.00011696699 -380.40956 0 13800 -380.40956 -380.40956 2.4612704e-08 1.4063331e-08 -3.7065331e-08 9.6840112e-08 -380.40956 0 13841 -380.40956 -380.40956 -2.2426523e-08 -4.2902066e-08 -6.8471094e-09 -1.7530395e-08 -380.40956 0 Loop time of 1.9987 on 1 procs for 494 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 = -380.409556798 -380.409556799 -380.409556799 Force two-norm initial, final = 0.00028449 4.48587e-11 Force max component initial, final = 0.000253956 3.74752e-11 Final line search alpha, max atom move = 1 3.74752e-11 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7952 | 1.7952 | 1.7952 | 0.0 | 89.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080004 | 0.080004 | 0.080004 | 0.0 | 4.00 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.01 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.03 Other | | 0.1227 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13841 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13841 -380.40956 -380.40956 -0.051889741 0.059531804 -0.27404013 0.058839109 -380.40956 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 13841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13841 -380.40956 -380.40956 -0.051889741 0.059531804 -0.27404013 0.058839109 -380.40956 0 13900 -380.40956 -380.40956 -0.0086590388 -0.0069722491 -0.011138406 -0.0078664618 -380.40956 0 14000 -380.40956 -380.40956 0.00014345381 0.0017096272 3.3519914e-05 -0.0013127857 -380.40956 0 14100 -380.40956 -380.40956 -5.5943709e-06 2.7296789e-05 6.1808363e-05 -0.00010588826 -380.40956 0 14200 -380.40956 -380.40956 -1.5042742e-06 -4.029957e-07 -3.2997621e-07 -3.7798506e-06 -380.40956 0 14300 -380.40956 -380.40956 -9.6493855e-09 -1.127138e-08 -1.2093633e-08 -5.5831435e-09 -380.40956 0 14339 -380.40956 -380.40956 1.4809572e-08 1.223242e-08 1.4949044e-08 1.7247252e-08 -380.40956 0 Loop time of 1.54011 on 1 procs for 498 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.409557208 -380.409557209 -380.409557209 Force two-norm initial, final = 0.000262871 2.35517e-11 Force max component initial, final = 0.000239375 1.50656e-11 Final line search alpha, max atom move = 1 1.50656e-11 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4225 | 1.4225 | 1.4225 | 0.0 | 92.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036581 | 0.036581 | 0.036581 | 0.0 | 2.38 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.04 Other | | 0.08028 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14339 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14339 -380.40956 -380.40956 0.026480277 -0.029009198 0.13684553 -0.028395498 -380.40956 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 14339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14339 -380.40956 -380.40956 0.026480277 -0.029009198 0.13684553 -0.028395498 -380.40956 0 14400 -380.40956 -380.40956 0.00074289469 0.0022344807 0.00046678722 -0.00047258391 -380.40956 0 14500 -380.40956 -380.40956 0.00089413396 0.0065533361 -0.0016961686 -0.0021747657 -380.40956 0 14600 -380.40956 -380.40956 0.0003768917 -0.00027255872 -0.0011205922 0.002523826 -380.40956 0 14700 -380.40956 -380.40956 1.7054141e-07 -1.3969236e-07 8.3027377e-07 -1.7895717e-07 -380.40956 0 14800 -380.40956 -380.40956 -1.3525856e-07 -1.9379739e-07 -1.0351688e-07 -1.084614e-07 -380.40956 0 14855 -380.40956 -380.40956 -7.4990853e-10 1.4639285e-09 -3.4602793e-10 -3.3676261e-09 -380.40956 0 Loop time of 1.33077 on 1 procs for 516 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 = -380.409556914 -380.409556915 -380.409556915 Force two-norm initial, final = 0.000131026 5.29782e-12 Force max component initial, final = 0.000119535 2.94164e-12 Final line search alpha, max atom move = 1 2.94164e-12 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2172 | 1.2172 | 1.2172 | 0.0 | 91.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020006 | 0.020006 | 0.020006 | 0.0 | 1.50 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.04 Other | | 0.09286 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14855 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14855 -380.40956 -380.40956 0.025294279 -0.030522281 0.13703983 -0.030634715 -380.40956 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 14855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14855 -380.40956 -380.40956 0.025294279 -0.030522281 0.13703983 -0.030634715 -380.40956 0 14900 -380.40956 -380.40956 0.0025318622 0.0081153557 0.001379333 -0.0018991022 -380.40956 0 15000 -380.40956 -380.40956 0.0010227589 -0.0037172803 0.0070871292 -0.00030157225 -380.40956 0 15100 -380.40956 -380.40956 0.0028528448 0.00073041166 0.0026491195 0.0051790033 -380.40956 0 15200 -380.40956 -380.40956 0.00081346485 0.00065317587 0.00056747928 0.0012197394 -380.40956 0 15300 -380.40956 -380.40956 -2.873424e-08 -3.2313535e-07 4.2488433e-07 -1.879517e-07 -380.40956 0 15383 -380.40956 -380.40956 6.1632782e-09 7.642255e-09 6.952087e-09 3.8954925e-09 -380.40956 0 Loop time of 1.64868 on 1 procs for 528 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.409556799 -380.409556799 -380.409556799 Force two-norm initial, final = 0.000131756 1.06659e-11 Force max component initial, final = 0.000119705 6.67555e-12 Final line search alpha, max atom move = 1 6.67555e-12 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4677 | 1.4677 | 1.4677 | 0.0 | 89.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050291 | 0.050291 | 0.050291 | 0.0 | 3.05 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.04 Other | | 0.1299 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15383 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15383 -380.40956 -380.40956 0.022102914 -0.035439129 0.13757086 -0.03582299 -380.40956 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 15383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15383 -380.40956 -380.40956 0.022102914 -0.035439129 0.13757086 -0.03582299 -380.40956 0 15400 -380.40956 -380.40956 0.00053538225 -0.0042639277 0.0035413377 0.0023287367 -380.40956 0 15500 -380.40956 -380.40956 7.1373678e-06 4.78603e-06 2.0988208e-05 -4.3621347e-06 -380.40956 0 15561 -380.40956 -380.40956 1.801412e-06 2.842138e-06 8.587338e-06 -6.02524e-06 -380.40956 0 Loop time of 0.602745 on 1 procs for 178 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 = -380.409556864 -380.409556864 -380.409556864 Force two-norm initial, final = 0.00013397 1.27352e-08 Force max component initial, final = 0.000120169 7.50108e-09 Final line search alpha, max atom move = 1 7.50108e-09 Iterations, force evaluations = 178 356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53832 | 0.53832 | 0.53832 | 0.0 | 89.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079927 | 0.0079927 | 0.0079927 | 0.0 | 1.33 Output | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.01 Modify | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.04 Other | | 0.05616 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15561 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15561 -380.40956 -380.40956 -0.010678511 0.018263101 -0.068858683 0.01856005 -380.40956 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 15561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15561 -380.40956 -380.40956 -0.010678511 0.018263101 -0.068858683 0.01856005 -380.40956 0 15600 -380.40956 -380.40956 -0.00022114782 0.00034415492 -0.0017355449 0.00072794653 -380.40956 0 15646 -380.40956 -380.40956 -3.4678655e-05 -0.00011656601 -0.00014119861 0.00015372866 -380.40956 0 Loop time of 0.16566 on 1 procs for 85 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.409556809 -380.409556809 -380.409556809 Force two-norm initial, final = 6.72733e-05 4.43059e-07 Force max component initial, final = 6.01484e-05 1.34283e-07 Final line search alpha, max atom move = 1 1.34283e-07 Iterations, force evaluations = 85 170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14948 | 0.14948 | 0.14948 | 0.0 | 90.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0042875 | 0.0042875 | 0.0042875 | 0.0 | 2.59 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.01 Modify | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.06 Other | | 0.01177 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15646 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15646 -380.40956 -380.40956 -0.011479207 0.017019254 -0.068858051 0.017401176 -380.40956 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 15646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15646 -380.40956 -380.40956 -0.011479207 0.017019254 -0.068858051 0.017401176 -380.40956 0 15700 -380.40956 -380.40956 -0.016348613 -0.033409293 -0.010481632 -0.0051549136 -380.40956 0 15800 -380.40956 -380.40956 8.0867587e-06 1.1811309e-05 -1.414798e-07 1.2590447e-05 -380.40956 0 15900 -380.40956 -380.40956 -2.9459648e-08 -8.1391873e-09 -1.3693822e-08 -6.6545935e-08 -380.40956 0 16000 -380.40956 -380.40956 1.2714844e-08 1.2775709e-08 -1.0660786e-08 3.602961e-08 -380.40956 0 16100 -380.40956 -380.40956 1.5480747e-09 1.5109755e-09 -2.8907606e-09 6.0240093e-09 -380.40956 0 16103 -380.40956 -380.40956 -3.4796392e-09 6.1806947e-09 -2.6749954e-10 -1.6352113e-08 -380.40956 0 Loop time of 1.25964 on 1 procs for 457 steps with 116 atoms 65.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.409556799 -380.409556799 -380.409556799 Force two-norm initial, final = 6.68286e-05 1.58296e-11 Force max component initial, final = 6.01478e-05 1.42837e-11 Final line search alpha, max atom move = 1 1.42837e-11 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1074 | 1.1074 | 1.1074 | 0.0 | 87.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019152 | 0.019152 | 0.019152 | 0.0 | 1.52 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.01 Modify | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.04 Other | | 0.1325 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16103 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16103 -380.40956 -380.40956 -0.012412099 0.015578756 -0.068631808 0.015816757 -380.40956 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 16103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16103 -380.40956 -380.40956 -0.012412099 0.015578756 -0.068631808 0.015816757 -380.40956 0 16200 -380.40956 -380.40956 5.4058632e-05 0.00029384841 -0.00050449072 0.0003728182 -380.40956 0 16300 -380.40956 -380.40956 1.2420291e-05 5.5311392e-06 7.5710868e-06 2.4158646e-05 -380.40956 0 16400 -380.40956 -380.40956 3.7979555e-09 2.1828098e-08 -7.0297645e-09 -3.404467e-09 -380.40956 0 16461 -380.40956 -380.40956 1.2030401e-08 -4.8340561e-09 5.0615099e-08 -9.6898415e-09 -380.40956 0 Loop time of 1.2923 on 1 procs for 358 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 = -380.409556834 -380.409556835 -380.409556835 Force two-norm initial, final = 6.60985e-05 4.55389e-11 Force max component initial, final = 5.99502e-05 4.42125e-11 Final line search alpha, max atom move = 1 4.42125e-11 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1883 | 1.1883 | 1.1883 | 0.0 | 91.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030269 | 0.030269 | 0.030269 | 0.0 | 2.34 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.03 Other | | 0.07319 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16461 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16461 -380.40956 -380.40956 0.0063230847 -0.0075928144 0.034293804 -0.0077317352 -380.40956 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 16461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16461 -380.40956 -380.40956 0.0063230847 -0.0075928144 0.034293804 -0.0077317352 -380.40956 0 16500 -380.40956 -380.40956 -0.0004162624 -0.0005506024 -0.00072589823 2.7713439e-05 -380.40956 0 16600 -380.40956 -380.40956 -6.9517623e-07 2.0790617e-06 -2.467424e-05 2.0509649e-05 -380.40956 0 16700 -380.40956 -380.40956 1.2970261e-07 1.5394181e-07 1.1383974e-07 1.2132629e-07 -380.40956 0 16741 -380.40956 -380.40956 -9.5907244e-08 -1.6100853e-07 -4.7842402e-08 -7.8870796e-08 -380.40956 0 Loop time of 0.713402 on 1 procs for 280 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 = -380.409556811 -380.409556811 -380.409556811 Force two-norm initial, final = 3.29684e-05 1.65391e-10 Force max component initial, final = 2.99558e-05 1.40642e-10 Final line search alpha, max atom move = 1 1.40642e-10 Iterations, force evaluations = 280 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65382 | 0.65382 | 0.65382 | 0.0 | 91.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011696 | 0.011696 | 0.011696 | 0.0 | 1.64 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.05 Other | | 0.04748 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16741 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16741 -380.40956 -380.40956 0.0060838161 -0.0079948011 0.034334568 -0.0080883184 -380.40956 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 16741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16741 -380.40956 -380.40956 0.0060838161 -0.0079948011 0.034334568 -0.0080883184 -380.40956 0 16800 -380.40956 -380.40956 0.0010470431 0.0010051952 0.00096171054 0.0011742236 -380.40956 0 16900 -380.40956 -380.40956 -2.7045482e-08 -2.0115568e-06 1.5366812e-06 3.9373919e-07 -380.40956 0 16954 -380.40956 -380.40956 3.7573907e-08 6.0592265e-08 3.9747377e-08 1.2382079e-08 -380.40956 0 Loop time of 0.41551 on 1 procs for 213 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 = -380.409556799 -380.409556799 -380.409556799 Force two-norm initial, final = 3.31308e-05 7.21061e-11 Force max component initial, final = 2.99914e-05 5.29276e-11 Final line search alpha, max atom move = 1 5.29276e-11 Iterations, force evaluations = 213 426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36832 | 0.36832 | 0.36832 | 0.0 | 88.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082388 | 0.0082388 | 0.0082388 | 0.0 | 1.98 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00030565 | 0.00030565 | 0.00030565 | 0.0 | 0.07 Other | | 0.03858 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16954 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16954 -380.40956 -380.40956 0.0058398234 -0.0083983653 0.034363314 -0.0084454786 -380.40956 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 16954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16954 -380.40956 -380.40956 0.0058398234 -0.0083983653 0.034363314 -0.0084454786 -380.40956 0 17000 -380.40956 -380.40956 0.0002660743 0.00086441566 -0.0024683544 0.0024021616 -380.40956 0 17100 -380.40956 -380.40956 6.7762915e-08 -4.3025763e-07 -5.6840195e-07 1.2019483e-06 -380.40956 0 17200 -380.40956 -380.40956 -3.6393636e-09 -3.1443198e-09 -3.7861455e-09 -3.9876256e-09 -380.40956 0 17214 -380.40956 -380.40956 3.7253193e-09 4.6594189e-09 5.2049978e-09 1.3115412e-09 -380.40956 0 Loop time of 0.48965 on 1 procs for 260 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 = -380.409556799 -380.409556799 -380.409556799 Force two-norm initial, final = 3.32899e-05 6.65387e-12 Force max component initial, final = 3.00165e-05 4.54659e-12 Final line search alpha, max atom move = 1 4.54659e-12 Iterations, force evaluations = 260 520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44643 | 0.44643 | 0.44643 | 0.0 | 91.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010567 | 0.010567 | 0.010567 | 0.0 | 2.16 Output | 7.2479e-05 | 7.2479e-05 | 7.2479e-05 | 0.0 | 0.01 Modify | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.06 Other | | 0.03226 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:50 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.63909 3.63909 3.63909 Created orthogonal box = (0 0 0) to (4.45695 2.57322 121.86) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9426 5.14644 6.30308 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 1 1 26 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) = 4.409 | 4.409 | 4.409 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -379.83007 -379.83007 -276.51391 -1671.0104 -1671.0104 2512.479 -379.83007 0 100 -379.97553 -379.97553 236.35831 69.835765 69.835765 569.4034 -379.97553 0 200 -379.98341 -379.98341 -155.69525 -234.96354 -234.96354 2.8413238 -379.98341 0 300 -379.98619 -379.98619 -104.04968 -165.30396 -165.30396 18.458874 -379.98619 0 400 -379.98994 -379.98994 432.38403 113.12243 288.00744 896.02221 -379.98994 0 500 -379.9913 -379.9913 30.205504 16.700138 13.586884 60.329489 -379.9913 0 600 -380.40993 -380.40993 -791.17548 520.57016 -1281.608 -1612.4887 -380.40993 0 700 -380.73477 -380.73477 239.7732 225.90205 -207.46483 700.8824 -380.73477 0 800 -380.77142 -380.77142 -196.59951 -547.55384 -209.92139 167.67669 -380.77142 0 900 -380.79109 -380.79109 -375.43273 -255.78159 -457.51755 -412.99905 -380.79109 0 1000 -380.8089 -380.8089 109.50208 302.86187 147.01615 -121.37178 -380.8089 0 1100 -380.81236 -380.81236 160.47105 138.69162 117.88759 224.83393 -380.81236 0 1200 -380.81474 -380.81474 152.6598 122.21305 184.0648 151.70155 -380.81474 0 1300 -380.82088 -380.82088 -29.415997 -79.113226 -127.97264 118.83787 -380.82088 0 1400 -380.82203 -380.82203 98.27651 140.32081 138.82729 15.681428 -380.82203 0 1500 -380.82225 -380.82225 -41.298412 -38.230479 -54.872848 -30.791908 -380.82225 0 1600 -380.82236 -380.82236 -34.210367 -29.402061 -38.373693 -34.855346 -380.82236 0 1700 -380.8224 -380.8224 1.8704473 9.4146521 -3.8749477 0.071637557 -380.8224 0 1800 -380.82241 -380.82241 3.0710212 1.4518756 2.6503723 5.1108157 -380.82241 0 1900 -380.82241 -380.82241 2.6917435 4.4636086 6.0710965 -2.4594745 -380.82241 0 2000 -380.82242 -380.82242 1.8502738 2.2702242 2.5682392 0.71235795 -380.82242 0 2100 -380.82242 -380.82242 -2.5265086 -1.741628 -1.6866232 -4.1512745 -380.82242 0 2200 -380.82242 -380.82242 0.010631391 0.22096953 0.22711143 -0.41618679 -380.82242 0 2300 -380.82242 -380.82242 -2.6525435 -2.4211839 -2.5354542 -3.0009922 -380.82242 0 2400 -380.82242 -380.82242 -1.8535776 -1.0741934 -0.95430706 -3.5322322 -380.82242 0 2500 -380.82242 -380.82242 0.049185063 -0.07350419 0.19554796 0.025511419 -380.82242 0 2600 -380.82242 -380.82242 0.10294689 0.0086009249 0.16280736 0.13743237 -380.82242 0 2700 -380.82242 -380.82242 0.14596938 0.065368684 0.25965037 0.11288908 -380.82242 0 2800 -380.82242 -380.82242 -0.069978031 -0.12216882 -0.032940093 -0.054825175 -380.82242 0 2900 -380.82242 -380.82242 -0.012197787 -0.02441441 0.058309315 -0.070488266 -380.82242 0 3000 -380.82242 -380.82242 -0.022811137 -0.027170599 -0.010461943 -0.030800869 -380.82242 0 3100 -380.82242 -380.82242 0.00089672211 0.0060273551 -0.0066865152 0.0033493263 -380.82242 0 3200 -380.82242 -380.82242 0.00044925997 0.0013191417 0.00086157605 -0.00083293788 -380.82242 0 3300 -380.82242 -380.82242 0.00053931909 -6.9414947e-05 0.00083623081 0.00085114142 -380.82242 0 3400 -380.82242 -380.82242 0.00012898547 -8.472782e-05 0.00029372737 0.00017795687 -380.82242 0 3500 -380.82242 -380.82242 3.0121804e-06 -1.4604391e-05 -7.3375827e-06 3.0978515e-05 -380.82242 0 3600 -380.82242 -380.82242 -2.5678085e-07 -5.9304496e-07 5.223269e-09 -1.8252087e-07 -380.82242 0 3700 -380.82242 -380.82242 -5.8062677e-09 5.0089981e-08 -4.2073909e-08 -2.5434875e-08 -380.82242 0 3800 -380.82242 -380.82242 -3.5282289e-07 7.8404873e-08 -6.8944365e-07 -4.4742989e-07 -380.82242 0 3900 -380.82242 -380.82242 1.7715058e-08 2.7691343e-08 1.481763e-08 1.06362e-08 -380.82242 0 4000 -380.82242 -380.82242 -3.4588079e-09 1.0302775e-08 -2.207146e-09 -1.8472052e-08 -380.82242 0 4100 -380.82242 -380.82242 2.6393451e-09 -6.9386563e-10 4.3352282e-09 4.2766728e-09 -380.82242 0 4136 -380.82242 -380.82242 -3.7327145e-09 -2.3089299e-09 -6.2434143e-09 -2.6457993e-09 -380.82242 0 Loop time of 13.3212 on 1 procs for 4136 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 = -379.830073622 -380.822418588 -380.822418588 Force two-norm initial, final = 3.17839 6.47485e-12 Force max component initial, final = 2.19163 5.46313e-12 Final line search alpha, max atom move = 1 5.46313e-12 Iterations, force evaluations = 4136 8268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.473 | 10.473 | 10.473 | 0.0 | 78.62 Neigh | 1.7127 | 1.7127 | 1.7127 | 0.0 | 12.86 Comm | 0.36194 | 0.36194 | 0.36194 | 0.0 | 2.72 Output | 0.016704 | 0.016704 | 0.016704 | 0.0 | 0.13 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.7564 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5928 ave 5928 max 5928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36174 ave 36174 max 36174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36174 Ave neighs/atom = 311.845 Neighbor list builds = 1556 Dangerous builds = 1112 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 : 4136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4136 -380.76278 -380.76278 8.740678 -3712.4479 3523.1325 215.53741 -380.76278 0 4200 -380.78435 -380.78435 8.7488122 14.010565 -18.196525 30.432396 -380.78435 0 4300 -380.78501 -380.78501 -11.681977 -39.643292 -8.0545654 12.651927 -380.78501 0 4400 -380.78522 -380.78522 15.599536 19.520024 15.070252 12.208332 -380.78522 0 4500 -380.78532 -380.78532 -0.70414541 -16.999607 2.0576653 12.829506 -380.78532 0 4600 -380.78537 -380.78537 -7.7970537 11.995565 -43.074236 7.6875093 -380.78537 0 4700 -380.78541 -380.78541 -10.776336 15.700049 -13.650445 -34.378613 -380.78541 0 4800 -380.7855 -380.7855 4.1428557 3.5549796 5.1063866 3.7672008 -380.7855 0 4900 -380.78551 -380.78551 1.9701051 -0.56932215 1.9018295 4.5778081 -380.78551 0 5000 -380.78553 -380.78553 -1.8546607 -3.7811828 -2.1047526 0.32195318 -380.78553 0 5100 -380.78553 -380.78553 4.5027419 3.7000005 6.7141396 3.0940855 -380.78553 0 5200 -380.78554 -380.78554 0.98911518 1.0760937 0.51040634 1.3808455 -380.78554 0 5300 -380.78554 -380.78554 2.955864 5.5588049 1.6971997 1.6115872 -380.78554 0 5400 -380.78554 -380.78554 0.021402435 0.1382842 0.047864007 -0.1219409 -380.78554 0 5500 -380.78554 -380.78554 0.019225355 -0.12817976 0.26788998 -0.082034153 -380.78554 0 5600 -380.78554 -380.78554 0.035162118 0.11671029 0.069252675 -0.080476611 -380.78554 0 5700 -380.78554 -380.78554 0.03931152 0.046675747 0.029747941 0.04151087 -380.78554 0 5800 -380.78554 -380.78554 -0.0049233484 0.01137864 0.0037100328 -0.029858718 -380.78554 0 5900 -380.78554 -380.78554 -0.00041958828 -0.0010960504 -0.00120674 0.0010440256 -380.78554 0 6000 -380.78554 -380.78554 -0.00133119 -0.00073868245 -0.0019020149 -0.0013528728 -380.78554 0 6100 -380.78554 -380.78554 -1.2136945e-05 -1.4683468e-05 -2.3474903e-05 1.7475371e-06 -380.78554 0 6200 -380.78554 -380.78554 5.9210054e-06 3.9775728e-05 -3.8209302e-05 1.619659e-05 -380.78554 0 6300 -380.78554 -380.78554 1.3165491e-05 1.61554e-05 9.7817655e-06 1.3559308e-05 -380.78554 0 6400 -380.78554 -380.78554 9.7947301e-08 -1.9188702e-07 2.3787097e-07 2.4785795e-07 -380.78554 0 6500 -380.78554 -380.78554 5.5938141e-09 -4.5110053e-10 -1.3201523e-09 1.8552695e-08 -380.78554 0 6600 -380.78554 -380.78554 -1.7749537e-09 3.0733118e-08 -2.6148065e-08 -9.9099142e-09 -380.78554 0 6700 -380.78554 -380.78554 8.7868285e-09 -6.4951429e-09 1.7813275e-08 1.5042354e-08 -380.78554 0 6716 -380.78554 -380.78554 3.3519254e-10 3.067074e-08 -3.0501838e-08 8.3667527e-10 -380.78554 0 Loop time of 9.16315 on 1 procs for 2580 steps with 116 atoms 53.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.762779825 -380.785537281 -380.785537281 Force two-norm initial, final = 4.47461 3.80692e-11 Force max component initial, final = 3.23942 2.68393e-11 Final line search alpha, max atom move = 1 2.68393e-11 Iterations, force evaluations = 2580 5160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9239 | 7.9239 | 7.9239 | 0.0 | 86.48 Neigh | 0.49001 | 0.49001 | 0.49001 | 0.0 | 5.35 Comm | 0.21322 | 0.21322 | 0.21322 | 0.0 | 2.33 Output | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5354 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 340 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6716 -380.73006 -380.73006 -77.649471 -261.79258 -252.10233 280.9465 -380.73006 0 6800 -380.73021 -380.73021 -4.4130092 2.4807486 -4.5500613 -11.169715 -380.73021 0 6900 -380.73021 -380.73021 -0.28984465 1.1006528 0.0043637891 -1.9745505 -380.73021 0 7000 -380.73021 -380.73021 -1.244902 -0.84323985 -1.3248794 -1.5665869 -380.73021 0 7100 -380.73022 -380.73022 0.015609705 0.034874791 -0.0055624785 0.017516802 -380.73022 0 7200 -380.73022 -380.73022 0.0076229647 0.010530459 0.0023883392 0.0099500958 -380.73022 0 7300 -380.73022 -380.73022 8.4092723e-06 -1.2765264e-05 1.9934859e-05 1.8058222e-05 -380.73022 0 7400 -380.73022 -380.73022 8.9956115e-07 1.0177366e-06 9.5710737e-07 7.238395e-07 -380.73022 0 7500 -380.73022 -380.73022 2.3772451e-09 -4.4203896e-10 3.7098273e-09 3.8639468e-09 -380.73022 0 7510 -380.73022 -380.73022 1.4240679e-09 1.5493518e-09 -1.0414461e-09 3.7642979e-09 -380.73022 0 Loop time of 2.28392 on 1 procs for 794 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 = -380.730061057 -380.730215063 -380.730215063 Force two-norm initial, final = 0.40187 4.47661e-12 Force max component initial, final = 0.24512 3.28348e-12 Final line search alpha, max atom move = 1 3.28348e-12 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9509 | 1.9509 | 1.9509 | 0.0 | 85.42 Neigh | 0.074095 | 0.074095 | 0.074095 | 0.0 | 3.24 Comm | 0.065939 | 0.065939 | 0.065939 | 0.0 | 2.89 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00092411 | 0.00092411 | 0.00092411 | 0.0 | 0.04 Other | | 0.1919 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 7510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7510 -380.35905 -380.35905 1252.4656 -1964.6161 3336.929 2385.084 -380.35905 0 7600 -380.38501 -380.38501 46.890273 92.492967 61.361793 -13.18394 -380.38501 0 7700 -380.38525 -380.38525 6.8298952 1.1941111 5.7960631 13.499511 -380.38525 0 7800 -380.38525 -380.38525 0.044688963 0.068424556 0.035989342 0.029652993 -380.38525 0 7900 -380.38525 -380.38525 0.0065709483 0.008360061 0.011572662 -0.00021987843 -380.38525 0 8000 -380.38525 -380.38525 -4.8867933e-06 -0.0032585936 0.0011762363 0.0020676969 -380.38525 0 8006 -380.38525 -380.38525 4.1474609e-05 6.788279e-05 -0.00018394906 0.0002404901 -380.38525 0 Loop time of 1.77789 on 1 procs for 496 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 = -380.35905452 -380.385253493 -380.385253493 Force two-norm initial, final = 3.98843 3.76912e-07 Force max component initial, final = 2.91118 2.09795e-07 Final line search alpha, max atom move = 1 2.09795e-07 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4616 | 1.4616 | 1.4616 | 0.0 | 82.21 Neigh | 0.12758 | 0.12758 | 0.12758 | 0.0 | 7.18 Comm | 0.052605 | 0.052605 | 0.052605 | 0.0 | 2.96 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.04 Other | | 0.1354 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 Neighbor list builds = 150 Dangerous builds = 88 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8006 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8006 -380.38498 -380.38498 0.16476768 -2.5129275 1.1527788 1.8544517 -380.38498 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 8006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8006 -380.38498 -380.38498 0.16476768 -2.5129275 1.1527788 1.8544517 -380.38498 0 8100 -380.38498 -380.38498 0.13353983 0.1511022 0.38429701 -0.13477972 -380.38498 0 8153 -380.38498 -380.38498 -0.14702658 -0.1113831 -0.18894842 -0.14074822 -380.38498 0 Loop time of 0.271734 on 1 procs for 147 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 = -380.384977148 -380.38497737 -380.38497737 Force two-norm initial, final = 0.00320637 0.000230409 Force max component initial, final = 0.00219494 0.000165039 Final line search alpha, max atom move = 1 0.000165039 Iterations, force evaluations = 147 294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24717 | 0.24717 | 0.24717 | 0.0 | 90.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0058801 | 0.0058801 | 0.0058801 | 0.0 | 2.16 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.01 Modify | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.06 Other | | 0.01849 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8153 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8153 -380.38488 -380.38488 -0.1159491 -0.9869395 0.19797094 0.44112126 -380.38488 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 8153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8153 -380.38488 -380.38488 -0.1159491 -0.9869395 0.19797094 0.44112126 -380.38488 0 8200 -380.38488 -380.38488 0.37154363 0.71581124 -0.22777124 0.62659089 -380.38488 0 8300 -380.38488 -380.38488 -0.0045538426 0.0027125069 -0.0075243511 -0.0088496835 -380.38488 0 8400 -380.38488 -380.38488 0.0020477771 -0.0067076245 0.0062151666 0.0066357893 -380.38488 0 8500 -380.38488 -380.38488 -2.6735523e-05 0.0001127159 -7.0917609e-05 -0.00012200486 -380.38488 0 8600 -380.38488 -380.38488 -3.6033205e-08 -1.5012936e-07 -1.5332685e-07 1.953566e-07 -380.38488 0 8700 -380.38488 -380.38488 -3.8973977e-09 4.1462682e-09 -1.0839432e-08 -4.9990292e-09 -380.38488 0 8800 -380.38488 -380.38488 2.0624162e-09 3.9966368e-09 6.5662437e-10 1.5339874e-09 -380.38488 0 8900 -380.38488 -380.38488 -4.7120483e-10 -2.173832e-09 5.1584197e-09 -4.3982022e-09 -380.38488 0 9000 -380.38488 -380.38488 1.2497236e-11 4.2503471e-09 -2.829147e-09 -1.3837085e-09 -380.38488 0 9033 -380.38488 -380.38488 6.0196676e-10 4.0550693e-10 4.3600915e-10 9.6438421e-10 -380.38488 0 Loop time of 2.63023 on 1 procs for 880 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 = -380.384883818 -380.384884015 -380.384884015 Force two-norm initial, final = 0.00162643 1.44252e-12 Force max component initial, final = 0.000862051 8.42349e-13 Final line search alpha, max atom move = 1 8.42349e-13 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4076 | 2.4076 | 2.4076 | 0.0 | 91.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053433 | 0.053433 | 0.053433 | 0.0 | 2.03 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.01 Modify | 0.0010767 | 0.0010767 | 0.0010767 | 0.0 | 0.04 Other | | 0.1679 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9033 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9033 -380.38497 -380.38497 -0.073555906 0.7669739 -0.35445914 -0.63318249 -380.38497 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 9033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9033 -380.38497 -380.38497 -0.073555906 0.7669739 -0.35445914 -0.63318249 -380.38497 0 9100 -380.38497 -380.38497 0.75983591 0.70638984 0.49623262 1.0768853 -380.38497 0 9200 -380.38497 -380.38497 -0.22627314 -0.24330904 -0.023392862 -0.41211751 -380.38497 0 9300 -380.38497 -380.38497 -0.12785693 -0.11744933 -0.18276537 -0.083356076 -380.38497 0 9400 -380.38497 -380.38497 -0.0035537137 0.011950725 -0.020997226 -0.0016146403 -380.38497 0 9404 -380.38497 -380.38497 -0.019340966 -0.023949425 -0.0093835222 -0.024689951 -380.38497 0 Loop time of 1.42778 on 1 procs for 371 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 = -380.384973373 -380.384973579 -380.384973579 Force two-norm initial, final = 0.00160266 3.3023e-05 Force max component initial, final = 0.00066992 2.15657e-05 Final line search alpha, max atom move = 1 2.15657e-05 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2842 | 1.2842 | 1.2842 | 0.0 | 89.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031204 | 0.031204 | 0.031204 | 0.0 | 2.19 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.03 Other | | 0.1118 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9404 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9404 -380.38491 -380.38491 0.035276312 -0.60613563 0.26423318 0.44773139 -380.38491 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 9404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9404 -380.38491 -380.38491 0.035276312 -0.60613563 0.26423318 0.44773139 -380.38491 0 9500 -380.38491 -380.38491 -0.008077725 -0.016347345 0.019060702 -0.026946532 -380.38491 0 9600 -380.38491 -380.38491 8.6769303e-05 0.00017495819 -1.2253487e-05 9.7603205e-05 -380.38491 0 9700 -380.38491 -380.38491 2.3914545e-05 2.0367644e-05 2.882323e-05 2.255276e-05 -380.38491 0 9766 -380.38491 -380.38491 2.1292741e-07 2.6883441e-07 2.7021026e-07 9.973757e-08 -380.38491 0 Loop time of 1.31737 on 1 procs for 362 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 = -380.38490588 -380.384905933 -380.384905933 Force two-norm initial, final = 0.000956322 4.64849e-10 Force max component initial, final = 0.000529434 2.36017e-10 Final line search alpha, max atom move = 1 2.36017e-10 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1318 | 1.1318 | 1.1318 | 0.0 | 85.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060011 | 0.060011 | 0.060011 | 0.0 | 4.56 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.00 Modify | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.03 Other | | 0.1251 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9766 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9766 -380.38488 -380.38488 0.029543681 -0.18295966 0.089141619 0.18244908 -380.38488 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 9766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9766 -380.38488 -380.38488 0.029543681 -0.18295966 0.089141619 0.18244908 -380.38488 0 9800 -380.38488 -380.38488 0.072435076 0.050243198 0.030356499 0.13670553 -380.38488 0 9900 -380.38488 -380.38488 8.5850839e-05 -0.0021666373 0.0013197278 0.001104462 -380.38488 0 10000 -380.38488 -380.38488 -0.00024660187 -0.00018139538 -0.00018901953 -0.00036939068 -380.38488 0 10100 -380.38488 -380.38488 3.8977307e-07 1.0376579e-06 4.3275396e-06 -4.1958783e-06 -380.38488 0 10200 -380.38488 -380.38488 1.0624292e-08 1.4276526e-08 1.083972e-08 6.7566303e-09 -380.38488 0 10294 -380.38488 -380.38488 3.254643e-09 3.1569296e-09 5.6269265e-09 9.8007283e-10 -380.38488 0 Loop time of 1.88665 on 1 procs for 528 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.384883963 -380.384884015 -380.384884015 Force two-norm initial, final = 0.00069952 7.30953e-12 Force max component initial, final = 0.000285607 4.91489e-12 Final line search alpha, max atom move = 1 4.91489e-12 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7243 | 1.7243 | 1.7243 | 0.0 | 91.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05583 | 0.05583 | 0.05583 | 0.0 | 2.96 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.04 Other | | 0.1057 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10294 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10294 -380.38491 -380.38491 -0.017342325 0.23148453 -0.094103127 -0.18940837 -380.38491 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 10294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10294 -380.38491 -380.38491 -0.017342325 0.23148453 -0.094103127 -0.18940837 -380.38491 0 10300 -380.38491 -380.38491 -0.41888397 -0.043129898 -0.48585508 -0.72766694 -380.38491 0 10400 -380.38491 -380.38491 -0.090540546 -0.12721012 -0.064858769 -0.079552747 -380.38491 0 10500 -380.38491 -380.38491 -0.044165809 -0.060126386 -0.03016425 -0.042206792 -380.38491 0 10600 -380.38491 -380.38491 -0.049363836 -0.076710653 -0.025877768 -0.045503086 -380.38491 0 10700 -380.38491 -380.38491 -0.00060354185 -0.0068454238 0.002786994 0.0022478043 -380.38491 0 10800 -380.38491 -380.38491 -4.4189966e-05 -6.3781299e-05 -2.4728548e-05 -4.406005e-05 -380.38491 0 10900 -380.38491 -380.38491 -9.9891184e-06 -1.2570617e-05 -5.8274394e-06 -1.1569299e-05 -380.38491 0 10959 -380.38491 -380.38491 4.0786384e-07 3.7199741e-07 3.8621563e-07 4.6537847e-07 -380.38491 0 Loop time of 2.41837 on 1 procs for 665 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 = -380.384907782 -380.384907833 -380.384907833 Force two-norm initial, final = 0.00070915 6.28006e-10 Force max component initial, final = 0.000283219 4.06489e-10 Final line search alpha, max atom move = 1 4.06489e-10 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2264 | 2.2264 | 2.2264 | 0.0 | 92.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062495 | 0.062495 | 0.062495 | 0.0 | 2.58 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.01 Modify | 0.00087881 | 0.00087881 | 0.00087881 | 0.0 | 0.04 Other | | 0.1284 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10959 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10959 -380.38489 -380.38489 0.010607684 -0.17017717 0.081255997 0.12074423 -380.38489 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 10959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10959 -380.38489 -380.38489 0.010607684 -0.17017717 0.081255997 0.12074423 -380.38489 0 11000 -380.38489 -380.38489 0.011190638 0.0092756655 -0.10420917 0.12850541 -380.38489 0 11100 -380.38489 -380.38489 -0.0044198307 -0.0043048121 -0.0063369819 -0.0026176981 -380.38489 0 11200 -380.38489 -380.38489 -0.0032960051 -0.0021186784 -0.0041580724 -0.0036112644 -380.38489 0 11300 -380.38489 -380.38489 -9.4045914e-05 -0.00010303519 -8.1575828e-05 -9.7526726e-05 -380.38489 0 11400 -380.38489 -380.38489 -5.7878395e-07 -1.7561987e-06 -3.5571936e-07 3.7556617e-07 -380.38489 0 11466 -380.38489 -380.38489 -3.181439e-08 -4.5923099e-08 -1.7083326e-08 -3.2436745e-08 -380.38489 0 Loop time of 1.87067 on 1 procs for 507 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 = -380.384890194 -380.384890206 -380.384890206 Force two-norm initial, final = 0.000377479 6.10903e-11 Force max component initial, final = 0.000148643 4.01119e-11 Final line search alpha, max atom move = 1 4.01119e-11 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.704 | 1.704 | 1.704 | 0.0 | 91.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030893 | 0.030893 | 0.030893 | 0.0 | 1.65 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.04 Other | | 0.135 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11466 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11466 -380.38488 -380.38488 0.0059595496 -0.065280465 0.01623367 0.066925444 -380.38488 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 11466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11466 -380.38488 -380.38488 0.0059595496 -0.065280465 0.01623367 0.066925444 -380.38488 0 11500 -380.38488 -380.38488 -0.21757557 -0.31131745 -0.075482714 -0.26592654 -380.38488 0 11600 -380.38488 -380.38488 -0.0037659036 -0.010741655 0.00051770719 -0.0010737629 -380.38488 0 11631 -380.38488 -380.38488 0.0054288123 0.0081705101 0.0057479191 0.0023680078 -380.38488 0 Loop time of 0.388247 on 1 procs for 165 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 = -380.384884002 -380.384884015 -380.384884015 Force two-norm initial, final = 0.000341234 1.23477e-05 Force max component initial, final = 0.000141127 7.1366e-06 Final line search alpha, max atom move = 1 7.1366e-06 Iterations, force evaluations = 165 330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36295 | 0.36295 | 0.36295 | 0.0 | 93.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0061674 | 0.0061674 | 0.0061674 | 0.0 | 1.59 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.01 Modify | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.04 Other | | 0.01892 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11631 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11631 -380.38489 -380.38489 0.017856997 0.065418106 -0.0037079241 -0.0081391891 -380.38489 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 11631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11631 -380.38489 -380.38489 0.017856997 0.065418106 -0.0037079241 -0.0081391891 -380.38489 0 11700 -380.38489 -380.38489 -0.021600541 0.057894453 -0.15300455 0.030308471 -380.38489 0 11800 -380.38489 -380.38489 0.016045518 0.015997283 0.020060349 0.012078924 -380.38489 0 11900 -380.38489 -380.38489 -0.0098516998 -0.05455317 0.012101711 0.01289636 -380.38489 0 12000 -380.38489 -380.38489 0.00058084194 -0.0013228719 -0.0023475276 0.0054129253 -380.38489 0 12100 -380.38489 -380.38489 -2.7238278e-06 2.9618946e-05 -1.9139998e-05 -1.8650431e-05 -380.38489 0 12163 -380.38489 -380.38489 9.0219345e-05 9.0273305e-05 0.00011850162 6.1883116e-05 -380.38489 0 Loop time of 1.68355 on 1 procs for 532 steps with 116 atoms 54.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.384889242 -380.384889255 -380.384889255 Force two-norm initial, final = 0.000334785 1.41166e-07 Force max component initial, final = 0.000139199 1.03506e-07 Final line search alpha, max atom move = 1 1.03506e-07 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5595 | 1.5595 | 1.5595 | 0.0 | 92.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048285 | 0.048285 | 0.048285 | 0.0 | 2.87 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.03 Other | | 0.07507 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12163 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12163 -380.38489 -380.38489 0.0047842624 -0.016347001 0.0094274221 0.021272366 -380.38489 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 12163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12163 -380.38489 -380.38489 0.0047842624 -0.016347001 0.0094274221 0.021272366 -380.38489 0 12200 -380.38489 -380.38489 -0.023162567 -0.13308459 0.0046001052 0.058996789 -380.38489 0 12300 -380.38489 -380.38489 -0.0014236599 -0.0014970089 0.0029023357 -0.0056763064 -380.38489 0 12400 -380.38489 -380.38489 -0.00074656518 -0.00092672138 0.00092139574 -0.0022343699 -380.38489 0 12500 -380.38489 -380.38489 -0.00045072792 -0.00055124674 -2.5618746e-05 -0.00077531826 -380.38489 0 12600 -380.38489 -380.38489 1.2994815e-06 1.2931084e-06 1.3501886e-06 1.2551473e-06 -380.38489 0 12700 -380.38489 -380.38489 3.9254189e-10 5.0504347e-09 -2.4908906e-10 -3.6237199e-09 -380.38489 0 12724 -380.38489 -380.38489 1.9147425e-08 3.9834911e-08 -5.4392873e-09 2.3046652e-08 -380.38489 0 Loop time of 1.1548 on 1 procs for 561 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.384885202 -380.384885206 -380.384885206 Force two-norm initial, final = 0.000166431 4.06201e-11 Force max component initial, final = 7.13227e-05 3.47942e-11 Final line search alpha, max atom move = 1 3.47942e-11 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0446 | 1.0446 | 1.0446 | 0.0 | 90.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033016 | 0.033016 | 0.033016 | 0.0 | 2.86 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.05 Other | | 0.0765 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12724 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12724 -380.38488 -380.38488 -0.015583633 -0.039338477 0.00020191065 -0.0076143322 -380.38488 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 12724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12724 -380.38488 -380.38488 -0.015583633 -0.039338477 0.00020191065 -0.0076143322 -380.38488 0 12800 -380.38488 -380.38488 -0.0042510393 -0.008331069 0.0025495559 -0.0069716049 -380.38488 0 12900 -380.38488 -380.38488 -0.0028438087 -0.0035964174 -0.0034143922 -0.0015206166 -380.38488 0 13000 -380.38488 -380.38488 -0.00013914112 -0.00025179328 -0.00014406908 -2.1560987e-05 -380.38488 0 13100 -380.38488 -380.38488 -1.0466338e-06 1.3869361e-05 -6.9677447e-06 -1.0041518e-05 -380.38488 0 13200 -380.38488 -380.38488 -3.6426401e-08 -5.531527e-08 -3.1243213e-08 -2.2720722e-08 -380.38488 0 13300 -380.38488 -380.38488 6.1386986e-09 2.4442347e-09 8.5554787e-09 7.4163825e-09 -380.38488 0 13318 -380.38488 -380.38488 -2.3032294e-08 -6.8515993e-09 -4.8637225e-08 -1.3608057e-08 -380.38488 0 Loop time of 1.75016 on 1 procs for 594 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 = -380.384884012 -380.384884015 -380.384884015 Force two-norm initial, final = 0.000170132 4.46959e-11 Force max component initial, final = 7.13696e-05 4.24826e-11 Final line search alpha, max atom move = 1 4.24826e-11 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5978 | 1.5978 | 1.5978 | 0.0 | 91.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037974 | 0.037974 | 0.037974 | 0.0 | 2.17 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00066638 | 0.00066638 | 0.00066638 | 0.0 | 0.04 Other | | 0.1136 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13318 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13318 -380.38489 -380.38489 0.01389422 0.055617636 -0.0040684852 -0.0098664898 -380.38489 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 13318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13318 -380.38489 -380.38489 0.01389422 0.055617636 -0.0040684852 -0.0098664898 -380.38489 0 13400 -380.38489 -380.38489 0.0045302143 0.011251343 -0.00029803435 0.0026373342 -380.38489 0 13500 -380.38489 -380.38489 9.3116924e-06 5.0326176e-05 -5.7420642e-05 3.5029544e-05 -380.38489 0 13600 -380.38489 -380.38489 -2.9682666e-05 -4.56942e-05 -2.1943064e-05 -2.1410733e-05 -380.38489 0 13700 -380.38489 -380.38489 -2.7222658e-08 4.3630661e-07 -4.199789e-07 -9.7995683e-08 -380.38489 0 13749 -380.38489 -380.38489 -1.615177e-09 -1.5837328e-08 3.7930176e-10 1.0612495e-08 -380.38489 0 Loop time of 0.969784 on 1 procs for 431 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 = -380.384885677 -380.38488568 -380.38488568 Force two-norm initial, final = 0.000173543 2.33388e-11 Force max component initial, final = 7.01759e-05 1.38333e-11 Final line search alpha, max atom move = 1 1.38333e-11 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90127 | 0.90127 | 0.90127 | 0.0 | 92.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016244 | 0.016244 | 0.016244 | 0.0 | 1.67 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.05 Other | | 0.05169 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13749 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13749 -380.38488 -380.38488 -0.0044765366 -0.028303215 0.0029149159 0.011958689 -380.38488 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 13749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13749 -380.38488 -380.38488 -0.0044765366 -0.028303215 0.0029149159 0.011958689 -380.38488 0 13800 -380.38488 -380.38488 -0.001240212 -0.0035409234 -0.0027522775 0.0025725647 -380.38488 0 13900 -380.38488 -380.38488 -0.00054645626 0.0006067318 2.8152362e-07 -0.0022463821 -380.38488 0 14000 -380.38488 -380.38488 -3.6780831e-06 -2.2585412e-06 -8.709865e-06 -6.5843002e-08 -380.38488 0 14100 -380.38488 -380.38488 -1.6090963e-07 -2.8661148e-07 -9.8579889e-09 -1.8625941e-07 -380.38488 0 14153 -380.38488 -380.38488 3.3723514e-08 3.5486894e-08 3.1408054e-08 3.4275592e-08 -380.38488 0 Loop time of 1.2606 on 1 procs for 404 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 = -380.384884489 -380.38488449 -380.38488449 Force two-norm initial, final = 8.68401e-05 5.54602e-11 Force max component initial, final = 3.46854e-05 3.09963e-11 Final line search alpha, max atom move = 1 3.09963e-11 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1544 | 1.1544 | 1.1544 | 0.0 | 91.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044132 | 0.044132 | 0.044132 | 0.0 | 3.50 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.04 Other | | 0.06148 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14153 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14153 -380.38488 -380.38488 -0.010410472 -0.028590914 0.001033767 -0.0036742695 -380.38488 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 14153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14153 -380.38488 -380.38488 -0.010410472 -0.028590914 0.001033767 -0.0036742695 -380.38488 0 14200 -380.38488 -380.38488 0.0088162129 0.048934564 -0.016752825 -0.0057330999 -380.38488 0 14300 -380.38488 -380.38488 0.00099571085 0.0016963604 0.00035067102 0.00094010109 -380.38488 0 14400 -380.38488 -380.38488 7.2990991e-07 2.4837617e-07 2.1040643e-06 -1.6271071e-07 -380.38488 0 14500 -380.38488 -380.38488 1.5151061e-06 4.2994003e-07 2.1003539e-06 2.0150243e-06 -380.38488 0 14600 -380.38488 -380.38488 1.4196124e-08 1.1410392e-08 -3.3013902e-08 6.4191882e-08 -380.38488 0 14700 -380.38488 -380.38488 7.3622382e-09 6.0575228e-09 4.1328151e-09 1.1896377e-08 -380.38488 0 14709 -380.38488 -380.38488 1.9516489e-09 -1.7201761e-09 5.019536e-10 7.0731691e-09 -380.38488 0 Loop time of 1.44283 on 1 procs for 556 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 = -380.384884014 -380.384884015 -380.384884015 Force two-norm initial, final = 8.74573e-05 7.0808e-12 Force max component initial, final = 3.55286e-05 6.17812e-12 Final line search alpha, max atom move = 1 6.17812e-12 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2923 | 1.2923 | 1.2923 | 0.0 | 89.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021309 | 0.021309 | 0.021309 | 0.0 | 1.48 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.04 Other | | 0.1284 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14709 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14709 -380.38488 -380.38488 0.0039326765 0.0095257777 0.00046369464 0.001808557 -380.38488 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 14709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14709 -380.38488 -380.38488 0.0039326765 0.0095257777 0.00046369464 0.001808557 -380.38488 0 14800 -380.38488 -380.38488 0.00087277616 0.00064234064 0.00083878625 0.0011372016 -380.38488 0 14900 -380.38488 -380.38488 9.7149041e-06 8.2033564e-06 1.3045899e-05 7.8954566e-06 -380.38488 0 15000 -380.38488 -380.38488 2.0955707e-10 2.3808742e-08 -5.9394496e-10 -2.2586125e-08 -380.38488 0 15055 -380.38488 -380.38488 1.5499089e-09 2.8429735e-09 4.6234998e-10 1.3444032e-09 -380.38488 0 Loop time of 0.631007 on 1 procs for 346 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 = -380.384884252 -380.384884253 -380.384884253 Force two-norm initial, final = 8.41688e-05 3.83815e-12 Force max component initial, final = 3.58882e-05 2.48322e-12 Final line search alpha, max atom move = 1 2.48322e-12 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55587 | 0.55587 | 0.55587 | 0.0 | 88.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013232 | 0.013232 | 0.013232 | 0.0 | 2.10 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.06 Other | | 0.06145 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15055 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15055 -380.38488 -380.38488 -0.0043870044 -0.010356173 -0.00018922498 -0.0026156152 -380.38488 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 15055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15055 -380.38488 -380.38488 -0.0043870044 -0.010356173 -0.00018922498 -0.0026156152 -380.38488 0 15100 -380.38488 -380.38488 0.0016744924 -0.0078379674 0.02279086 -0.0099294156 -380.38488 0 15200 -380.38488 -380.38488 2.4607696e-05 6.1772883e-05 -2.7124854e-05 3.917506e-05 -380.38488 0 15300 -380.38488 -380.38488 2.2923651e-06 4.0441634e-06 2.4956962e-06 3.3723582e-07 -380.38488 0 15369 -380.38488 -380.38488 -3.6196016e-08 -1.0567849e-09 -4.8743023e-08 -5.8788239e-08 -380.38488 0 Loop time of 0.54226 on 1 procs for 314 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.384884045 -380.384884045 -380.384884045 Force two-norm initial, final = 4.29205e-05 1.12362e-10 Force max component initial, final = 1.81045e-05 5.13491e-11 Final line search alpha, max atom move = 1 5.13491e-11 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49353 | 0.49353 | 0.49353 | 0.0 | 91.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011632 | 0.011632 | 0.011632 | 0.0 | 2.15 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00030756 | 0.00030756 | 0.00030756 | 0.0 | 0.06 Other | | 0.03671 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15369 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15369 -380.38488 -380.38488 0.00050339866 0.00093023788 -0.00026622623 0.00084618432 -380.38488 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 15369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15369 -380.38488 -380.38488 0.00050339866 0.00093023788 -0.00026622623 0.00084618432 -380.38488 0 15400 -380.38488 -380.38488 0.012380266 0.0081719283 0.0064086912 0.022560177 -380.38488 0 15500 -380.38488 -380.38488 -1.8594878e-05 -0.00056410887 0.00033830946 0.00017001477 -380.38488 0 15600 -380.38488 -380.38488 -2.7676905e-07 -2.5970501e-07 -2.6510403e-07 -3.054981e-07 -380.38488 0 15631 -380.38488 -380.38488 -8.0477581e-08 -1.6169207e-07 -3.6040026e-07 2.8065959e-07 -380.38488 0 Loop time of 0.563443 on 1 procs for 262 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 = -380.384884015 -380.384884015 -380.384884015 Force two-norm initial, final = 4.18326e-05 4.30252e-10 Force max component initial, final = 1.77771e-05 3.14795e-10 Final line search alpha, max atom move = 1 3.14795e-10 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52064 | 0.52064 | 0.52064 | 0.0 | 92.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010182 | 0.010182 | 0.010182 | 0.0 | 1.81 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00030661 | 0.00030661 | 0.00030661 | 0.0 | 0.05 Other | | 0.03226 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15631 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15631 -380.38488 -380.38488 0.0040607482 0.010205073 -0.00037244362 0.0023496148 -380.38488 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 15631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15631 -380.38488 -380.38488 0.0040607482 0.010205073 -0.00037244362 0.0023496148 -380.38488 0 15700 -380.38488 -380.38488 -0.00011482609 -4.7133812e-05 -0.00056842144 0.00027107698 -380.38488 0 15800 -380.38488 -380.38488 -2.1515166e-05 -1.7907445e-05 -4.8007511e-06 -4.1837303e-05 -380.38488 0 15900 -380.38488 -380.38488 2.1254561e-08 -7.009517e-08 3.9986478e-08 9.3872374e-08 -380.38488 0 16000 -380.38488 -380.38488 1.4858916e-08 2.677589e-08 1.0280535e-10 1.7698053e-08 -380.38488 0 16069 -380.38488 -380.38488 -8.5177146e-09 -1.0995569e-08 -7.2236486e-09 -7.3339262e-09 -380.38488 0 Loop time of 1.16204 on 1 procs for 438 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.384884163 -380.384884163 -380.384884163 Force two-norm initial, final = 4.28365e-05 1.33837e-11 Force max component initial, final = 1.76331e-05 9.60418e-12 Final line search alpha, max atom move = 1 9.60418e-12 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0465 | 1.0465 | 1.0465 | 0.0 | 90.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032067 | 0.032067 | 0.032067 | 0.0 | 2.76 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.04 Other | | 0.08292 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16069 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16069 -380.38488 -380.38488 -0.0023008221 -0.0061260361 0.0002788381 -0.0010552681 -380.38488 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 16069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16069 -380.38488 -380.38488 -0.0023008221 -0.0061260361 0.0002788381 -0.0010552681 -380.38488 0 16100 -380.38488 -380.38488 0.00087915404 0.002379809 8.582539e-05 0.00017182772 -380.38488 0 16200 -380.38488 -380.38488 0.00058846244 0.00053076253 0.00068975884 0.00054486595 -380.38488 0 16300 -380.38488 -380.38488 4.6804404e-06 5.3864695e-07 7.8945202e-06 5.6081541e-06 -380.38488 0 16400 -380.38488 -380.38488 -2.6637899e-10 -5.3624083e-10 -1.0628032e-09 7.9990706e-10 -380.38488 0 16405 -380.38488 -380.38488 -2.5430698e-08 -9.2044332e-09 -1.675062e-08 -5.0337041e-08 -380.38488 0 Loop time of 0.938073 on 1 procs for 336 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 = -380.384884067 -380.384884067 -380.384884067 Force two-norm initial, final = 2.16489e-05 4.73611e-11 Force max component initial, final = 8.86128e-06 4.39673e-11 Final line search alpha, max atom move = 1 4.39673e-11 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88349 | 0.88349 | 0.88349 | 0.0 | 94.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013108 | 0.013108 | 0.013108 | 0.0 | 1.40 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.01 Modify | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.04 Other | | 0.04101 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16405 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16405 -380.38488 -380.38488 -0.0017918846 -0.004100568 8.9443932e-05 -0.0013645298 -380.38488 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 16405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16405 -380.38488 -380.38488 -0.0017918846 -0.004100568 8.9443932e-05 -0.0013645298 -380.38488 0 16500 -380.38488 -380.38488 6.8286107e-05 7.1189424e-05 6.7560747e-05 6.6108151e-05 -380.38488 0 16588 -380.38488 -380.38488 5.0116409e-07 6.293188e-07 4.0719298e-07 4.6698048e-07 -380.38488 0 Loop time of 0.632625 on 1 procs for 183 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 = -380.384884015 -380.384884015 -380.384884015 Force two-norm initial, final = 2.12323e-05 8.83799e-10 Force max component initial, final = 8.77485e-06 5.49684e-10 Final line search alpha, max atom move = 1 5.49684e-10 Iterations, force evaluations = 183 366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58877 | 0.58877 | 0.58877 | 0.0 | 93.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0070074 | 0.0070074 | 0.0070074 | 0.0 | 1.11 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.00 Modify | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.03 Other | | 0.03662 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16588 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16588 -380.38488 -380.38488 -0.00076260536 -0.0016737376 0.00014549754 -0.00075957603 -380.38488 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 16588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16588 -380.38488 -380.38488 -0.00076260536 -0.0016737376 0.00014549754 -0.00075957603 -380.38488 0 16600 -380.38488 -380.38488 -0.0014802329 -0.0084856898 -0.0088669386 0.01291193 -380.38488 0 Loop time of 0.0388498 on 1 procs for 12 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.384884008 -380.384884008 -380.384884008 Force two-norm initial, final = 2.09574e-05 1.60575e-05 Force max component initial, final = 8.84496e-06 1.1278e-05 Final line search alpha, max atom move = 1 1.1278e-05 Iterations, force evaluations = 12 24 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036898 | 0.036898 | 0.036898 | 0.0 | 94.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.04 Other | | 0.001463 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16600 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16600 -380.38488 -380.38488 -0.001182745 -0.0077112871 -0.0087319538 0.012895006 -380.38488 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 16600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16600 -380.38488 -380.38488 -0.001182745 -0.0077112871 -0.0087319538 0.012895006 -380.38488 0 16700 -380.38488 -380.38488 0.00021301415 0.00094583628 0.00045166284 -0.00075845667 -380.38488 0 16800 -380.38488 -380.38488 6.1809107e-06 -3.954405e-05 6.7414753e-05 -9.327971e-06 -380.38488 0 16900 -380.38488 -380.38488 -3.2500811e-07 7.5948986e-07 2.3709149e-07 -1.9716057e-06 -380.38488 0 16933 -380.38488 -380.38488 1.190366e-07 -2.5655714e-07 1.7431248e-07 4.3935447e-07 -380.38488 0 Loop time of 1.07223 on 1 procs for 333 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 = -380.384884045 -380.384884045 -380.384884045 Force two-norm initial, final = 2.58445e-05 5.12505e-10 Force max component initial, final = 1.12633e-05 3.83758e-10 Final line search alpha, max atom move = 1 3.83758e-10 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.003 | 1.003 | 1.003 | 0.0 | 93.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013284 | 0.013284 | 0.013284 | 0.0 | 1.24 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.03 Other | | 0.05546 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16933 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16933 -380.38488 -380.38488 -0.00021048179 -0.00059994713 -1.7976048e-05 -1.3522185e-05 -380.38488 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 16933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16933 -380.38488 -380.38488 -0.00021048179 -0.00059994713 -1.7976048e-05 -1.3522185e-05 -380.38488 0 17000 -380.38488 -380.38488 -1.5199942e-06 1.6888811e-05 -3.4546465e-06 -1.7994147e-05 -380.38488 0 17100 -380.38488 -380.38488 4.6566247e-08 5.2030186e-08 5.1500788e-08 3.6167767e-08 -380.38488 0 17200 -380.38488 -380.38488 -5.3330394e-09 5.6289775e-08 -5.3764618e-08 -1.8524275e-08 -380.38488 0 17258 -380.38488 -380.38488 -2.3961634e-09 -1.3747385e-09 -2.2206781e-09 -3.5930735e-09 -380.38488 0 Loop time of 1.092 on 1 procs for 325 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 = -380.384884021 -380.384884021 -380.384884021 Force two-norm initial, final = 1.0488e-05 4.33284e-12 Force max component initial, final = 4.47695e-06 3.1384e-12 Final line search alpha, max atom move = 1 3.1384e-12 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.003 | 1.003 | 1.003 | 0.0 | 91.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029984 | 0.029984 | 0.029984 | 0.0 | 2.75 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.04 Other | | 0.05849 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17258 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17258 -380.38488 -380.38488 -7.4970269e-05 -0.00015777909 -0.00011186858 4.4736867e-05 -380.38488 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 17258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17258 -380.38488 -380.38488 -7.4970269e-05 -0.00015777909 -0.00011186858 4.4736867e-05 -380.38488 0 17300 -380.38488 -380.38488 -8.7492207e-05 -4.0383902e-05 -2.1574556e-05 -0.00020051816 -380.38488 0 17400 -380.38488 -380.38488 -4.0237004e-07 -2.1223406e-06 4.8355897e-06 -3.9203592e-06 -380.38488 0 17500 -380.38488 -380.38488 1.4847442e-08 1.271369e-08 1.1853651e-08 1.9974984e-08 -380.38488 0 17595 -380.38488 -380.38488 5.5889314e-09 -5.7458732e-09 7.5658451e-09 1.4946822e-08 -380.38488 0 Loop time of 0.818665 on 1 procs for 337 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 = -380.384884008 -380.384884008 -380.384884008 Force two-norm initial, final = 1.04529e-05 1.59699e-11 Force max component initial, final = 4.45602e-06 1.30554e-11 Final line search alpha, max atom move = 1 1.30554e-11 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7371 | 0.7371 | 0.7371 | 0.0 | 90.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02677 | 0.02677 | 0.02677 | 0.0 | 3.27 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 0.05 Other | | 0.05434 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17595 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17595 -380.38488 -380.38488 0.0001960582 0.00047365388 -9.2044209e-05 0.00020656492 -380.38488 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 17595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17595 -380.38488 -380.38488 0.0001960582 0.00047365388 -9.2044209e-05 0.00020656492 -380.38488 0 17600 -380.38488 -380.38488 -0.0010896671 0.0020105876 -0.00061764915 -0.0046619397 -380.38488 0 17700 -380.38488 -380.38488 -7.7363314e-06 0.00010654868 -0.00022541401 9.5656329e-05 -380.38488 0 17764 -380.38488 -380.38488 -9.3413201e-07 -1.8395309e-06 -1.960646e-07 -7.6680055e-07 -380.38488 0 Loop time of 0.330016 on 1 procs for 169 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 = -380.384884006 -380.384884006 -380.384884006 Force two-norm initial, final = 1.04591e-05 1.87459e-09 Force max component initial, final = 4.43509e-06 1.60675e-09 Final line search alpha, max atom move = 1 1.60675e-09 Iterations, force evaluations = 169 338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29952 | 0.29952 | 0.29952 | 0.0 | 90.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0072961 | 0.0072961 | 0.0072961 | 0.0 | 2.21 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.01 Modify | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.06 Other | | 0.02296 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:55 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 ***********************************************************